SimRNA (c) 2009-2024 Genesilico, ver. 3.33 PDB 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) reading input pdb file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Theta5_modeRNA_sim_l-26552120/inputs/struct_freezed.pdb number of recognized chains: 1 chain 'A' contains: 55 residues chain 'A' is classfied as RNA number of RNA chain(s) to be parsed: 1 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 55 nucleotides atom position constraints swiched ON bacause base: G, 101 is fixed, fixing also its C4' atom bacause base: A, 102 is fixed, fixing also its C4' atom bacause base: C, 103 is fixed, fixing also its C4' atom bacause base: G, 104 is fixed, fixing also its C4' atom bacause base: G, 105 is fixed, fixing also its C4' atom bacause base: A, 106 is fixed, fixing also its C4' atom bacause base: U, 107 is fixed, fixing also its C4' atom bacause base: A, 108 is fixed, fixing also its C4' atom bacause base: U, 109 is fixed, fixing also its C4' atom bacause base: U, 110 is fixed, fixing also its C4' atom bacause base: U, 111 is fixed, fixing also its C4' atom bacause base: A, 112 is fixed, fixing also its C4' atom bacause base: G, 113 is fixed, fixing also its C4' atom bacause base: C, 114 is fixed, fixing also its C4' atom bacause base: A, 115 is fixed, fixing also its C4' atom bacause base: A, 116 is fixed, fixing also its C4' atom bacause base: G, 117 is fixed, fixing also its C4' atom bacause base: C, 118 is fixed, fixing also its C4' atom bacause base: C, 119 is fixed, fixing also its C4' atom bacause base: U, 120 is fixed, fixing also its C4' atom bacause base: C, 121 is fixed, fixing also its C4' atom bacause base: C, 122 is fixed, fixing also its C4' atom bacause base: A, 123 is fixed, fixing also its C4' atom bacause base: C, 124 is fixed, fixing also its C4' atom bacause base: G, 125 is fixed, fixing also its C4' atom bacause base: U, 127 is fixed, fixing also its C4' atom bacause base: G, 128 is fixed, fixing also its C4' atom bacause base: G, 129 is fixed, fixing also its C4' atom bacause base: C, 130 is fixed, fixing also its C4' atom bacause base: A, 131 is fixed, fixing also its C4' atom bacause base: U, 132 is fixed, fixing also its C4' atom bacause base: C, 133 is fixed, fixing also its C4' atom bacause base: C, 134 is fixed, fixing also its C4' atom bacause base: G, 135 is fixed, fixing also its C4' atom bacause base: U, 136 is fixed, fixing also its C4' atom bacause base: U, 137 is fixed, fixing also its C4' atom bacause base: G, 138 is fixed, fixing also its C4' atom bacause base: G, 139 is fixed, fixing also its C4' atom bacause base: C, 163 is fixed, fixing also its C4' atom bacause base: U, 164 is fixed, fixing also its C4' atom bacause base: A, 165 is fixed, fixing also its C4' atom bacause base: A, 166 is fixed, fixing also its C4' atom bacause base: U, 167 is fixed, fixing also its C4' atom bacause base: U, 168 is fixed, fixing also its C4' atom bacause base: G, 169 is fixed, fixing also its C4' atom bacause base: C, 170 is fixed, fixing also its C4' atom bacause base: U, 171 is fixed, fixing also its C4' atom bacause base: A, 172 is fixed, fixing also its C4' atom bacause base: A, 173 is fixed, fixing also its C4' atom 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 DONE x_protein_frc: 0.000 x_rna_frc: 1.000 int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 280 n_atoms_counter: 280 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((((((......................)))))))..................._ chain: 1: _................((((....).))).........................._ chain: 1: _.........(((((((................................)))))))_ chain: 1: _....................((..............))................._ nucl1: 6, chain1: 0, <---> nucl2: 29, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 29 nucl1: 5, chain1: 0, <---> nucl2: 30, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 30 nucl1: 4, chain1: 0, <---> nucl2: 31, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 31 nucl1: 3, chain1: 0, <---> nucl2: 32, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 32 nucl1: 2, chain1: 0, <---> nucl2: 33, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 33 nucl1: 1, chain1: 0, <---> nucl2: 34, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 34 nucl1: 0, chain1: 0, <---> nucl2: 35, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 35 nucl1: 19, chain1: 0, <---> nucl2: 24, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 0, nuclIndex_2: 24 nucl1: 18, chain1: 0, <---> nucl2: 26, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 0, nuclIndex_2: 26 nucl1: 17, chain1: 0, <---> nucl2: 27, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 0, nuclIndex_2: 27 nucl1: 16, chain1: 0, <---> nucl2: 28, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 28 nucl1: 15, chain1: 0, <---> nucl2: 48, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 48 nucl1: 14, chain1: 0, <---> nucl2: 49, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 49 nucl1: 13, chain1: 0, <---> nucl2: 50, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 50 nucl1: 12, chain1: 0, <---> nucl2: 51, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 51 nucl1: 11, chain1: 0, <---> nucl2: 52, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 52 nucl1: 10, chain1: 0, <---> nucl2: 53, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 53 nucl1: 9, chain1: 0, <---> nucl2: 54, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 54 nucl1: 21, chain1: 0, <---> nucl2: 36, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 0, nuclIndex_2: 36 nucl1: 20, chain1: 0, <---> nucl2: 37, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 0, nuclIndex_2: 37 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 55.000000 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) reading input pdb file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Theta5_modeRNA_sim_l-26552120/inputs/struct_freezed.pdb number of recognized chains: 1 chain 'A' contains: 55 residues chain 'A' is classfied as RNA number of RNA chain(s) to be parsed: 1 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 55 nucleotides atom position constraints swiched ON bacause base: G, 101 is fixed, fixing also its C4' atom bacause base: A, 102 is fixed, fixing also its C4' atom bacause base: C, 103 is fixed, fixing also its C4' atom bacause base: G, 104 is fixed, fixing also its C4' atom bacause base: G, 105 is fixed, fixing also its C4' atom bacause base: A, 106 is fixed, fixing also its C4' atom bacause base: U, 107 is fixed, fixing also its C4' atom bacause base: A, 108 is fixed, fixing also its C4' atom bacause base: U, 109 is fixed, fixing also its C4' atom bacause base: U, 110 is fixed, fixing also its C4' atom bacause base: U, 111 is fixed, fixing also its C4' atom bacause base: A, 112 is fixed, fixing also its C4' atom bacause base: G, 113 is fixed, fixing also its C4' atom bacause base: C, 114 is fixed, fixing also its C4' atom bacause base: A, 115 is fixed, fixing also its C4' atom bacause base: A, 116 is fixed, fixing also its C4' atom bacause base: G, 117 is fixed, fixing also its C4' atom bacause base: C, 118 is fixed, fixing also its C4' atom bacause base: C, 119 is fixed, fixing also its C4' atom bacause base: U, 120 is fixed, fixing also its C4' atom bacause base: C, 121 is fixed, fixing also its C4' atom bacause base: C, 122 is fixed, fixing also its C4' atom bacause base: A, 123 is fixed, fixing also its C4' atom bacause base: C, 124 is fixed, fixing also its C4' atom bacause base: G, 125 is fixed, fixing also its C4' atom bacause base: U, 127 is fixed, fixing also its C4' atom bacause base: G, 128 is fixed, fixing also its C4' atom bacause base: G, 129 is fixed, fixing also its C4' atom bacause base: C, 130 is fixed, fixing also its C4' atom bacause base: A, 131 is fixed, fixing also its C4' atom bacause base: U, 132 is fixed, fixing also its C4' atom bacause base: C, 133 is fixed, fixing also its C4' atom bacause base: C, 134 is fixed, fixing also its C4' atom bacause base: G, 135 is fixed, fixing also its C4' atom bacause base: U, 136 is fixed, fixing also its C4' atom bacause base: U, 137 is fixed, fixing also its C4' atom bacause base: G, 138 is fixed, fixing also its C4' atom bacause base: G, 139 is fixed, fixing also its C4' atom bacause base: C, 163 is fixed, fixing also its C4' atom bacause base: U, 164 is fixed, fixing also its C4' atom bacause base: A, 165 is fixed, fixing also its C4' atom bacause base: A, 166 is fixed, fixing also its C4' atom bacause base: U, 167 is fixed, fixing also its C4' atom bacause base: U, 168 is fixed, fixing also its C4' atom bacause base: G, 169 is fixed, fixing also its C4' atom bacause base: C, 170 is fixed, fixing also its C4' atom bacause base: U, 171 is fixed, fixing also its C4' atom bacause base: A, 172 is fixed, fixing also its C4' atom bacause base: A, 173 is fixed, fixing also its C4' atom 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 DONE x_protein_frc: 0.000 x_rna_frc: 1.000 int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 280 n_atoms_counter: 280 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((((((......................)))))))..................._ chain: 1: _................((((....).))).........................._ chain: 1: _.........(((((((................................)))))))_ chain: 1: _....................((..............))................._ nucl1: 6, chain1: 0, <---> nucl2: 29, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 29 nucl1: 5, chain1: 0, <---> nucl2: 30, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 30 nucl1: 4, chain1: 0, <---> nucl2: 31, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 31 nucl1: 3, chain1: 0, <---> nucl2: 32, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 32 nucl1: 2, chain1: 0, <---> nucl2: 33, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 33 nucl1: 1, chain1: 0, <---> nucl2: 34, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 34 nucl1: 0, chain1: 0, <---> nucl2: 35, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 35 nucl1: 19, chain1: 0, <---> nucl2: 24, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 0, nuclIndex_2: 24 nucl1: 18, chain1: 0, <---> nucl2: 26, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 0, nuclIndex_2: 26 nucl1: 17, chain1: 0, <---> nucl2: 27, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 0, nuclIndex_2: 27 nucl1: 16, chain1: 0, <---> nucl2: 28, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 28 nucl1: 15, chain1: 0, <---> nucl2: 48, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 48 nucl1: 14, chain1: 0, <---> nucl2: 49, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 49 nucl1: 13, chain1: 0, <---> nucl2: 50, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 50 nucl1: 12, chain1: 0, <---> nucl2: 51, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 51 nucl1: 11, chain1: 0, <---> nucl2: 52, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 52 nucl1: 10, chain1: 0, <---> nucl2: 53, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 53 nucl1: 9, chain1: 0, <---> nucl2: 54, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 54 nucl1: 21, chain1: 0, <---> nucl2: 36, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 0, nuclIndex_2: 36 nucl1: 20, chain1: 0, <---> nucl2: 37, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 0, nuclIndex_2: 37 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 55.000000 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) reading input pdb file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Theta5_modeRNA_sim_l-26552120/inputs/struct_freezed.pdb number of recognized chains: 1 chain 'A' contains: 55 residues chain 'A' is classfied as RNA number of RNA chain(s) to be parsed: 1 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 55 nucleotides atom position constraints swiched ON bacause base: G, 101 is fixed, fixing also its C4' atom bacause base: A, 102 is fixed, fixing also its C4' atom bacause base: C, 103 is fixed, fixing also its C4' atom bacause base: G, 104 is fixed, fixing also its C4' atom bacause base: G, 105 is fixed, fixing also its C4' atom bacause base: A, 106 is fixed, fixing also its C4' atom bacause base: U, 107 is fixed, fixing also its C4' atom bacause base: A, 108 is fixed, fixing also its C4' atom bacause base: U, 109 is fixed, fixing also its C4' atom bacause base: U, 110 is fixed, fixing also its C4' atom bacause base: U, 111 is fixed, fixing also its C4' atom bacause base: A, 112 is fixed, fixing also its C4' atom bacause base: G, 113 is fixed, fixing also its C4' atom bacause base: C, 114 is fixed, fixing also its C4' atom bacause base: A, 115 is fixed, fixing also its C4' atom bacause base: A, 116 is fixed, fixing also its C4' atom bacause base: G, 117 is fixed, fixing also its C4' atom bacause base: C, 118 is fixed, fixing also its C4' atom bacause base: C, 119 is fixed, fixing also its C4' atom bacause base: U, 120 is fixed, fixing also its C4' atom bacause base: C, 121 is fixed, fixing also its C4' atom bacause base: C, 122 is fixed, fixing also its C4' atom bacause base: A, 123 is fixed, fixing also its C4' atom bacause base: C, 124 is fixed, fixing also its C4' atom bacause base: G, 125 is fixed, fixing also its C4' atom bacause base: U, 127 is fixed, fixing also its C4' atom bacause base: G, 128 is fixed, fixing also its C4' atom bacause base: G, 129 is fixed, fixing also its C4' atom bacause base: C, 130 is fixed, fixing also its C4' atom bacause base: A, 131 is fixed, fixing also its C4' atom bacause base: U, 132 is fixed, fixing also its C4' atom bacause base: C, 133 is fixed, fixing also its C4' atom bacause base: C, 134 is fixed, fixing also its C4' atom bacause base: G, 135 is fixed, fixing also its C4' atom bacause base: U, 136 is fixed, fixing also its C4' atom bacause base: U, 137 is fixed, fixing also its C4' atom bacause base: G, 138 is fixed, fixing also its C4' atom bacause base: G, 139 is fixed, fixing also its C4' atom bacause base: C, 163 is fixed, fixing also its C4' atom bacause base: U, 164 is fixed, fixing also its C4' atom bacause base: A, 165 is fixed, fixing also its C4' atom bacause base: A, 166 is fixed, fixing also its C4' atom bacause base: U, 167 is fixed, fixing also its C4' atom bacause base: U, 168 is fixed, fixing also its C4' atom bacause base: G, 169 is fixed, fixing also its C4' atom bacause base: C, 170 is fixed, fixing also its C4' atom bacause base: U, 171 is fixed, fixing also its C4' atom bacause base: A, 172 is fixed, fixing also its C4' atom bacause base: A, 173 is fixed, fixing also its C4' atom 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 DONE x_protein_frc: 0.000 x_rna_frc: 1.000 int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 280 n_atoms_counter: 280 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((((((......................)))))))..................._ chain: 1: _................((((....).))).........................._ chain: 1: _.........(((((((................................)))))))_ chain: 1: _....................((..............))................._ nucl1: 6, chain1: 0, <---> nucl2: 29, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 29 nucl1: 5, chain1: 0, <---> nucl2: 30, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 30 nucl1: 4, chain1: 0, <---> nucl2: 31, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 31 nucl1: 3, chain1: 0, <---> nucl2: 32, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 32 nucl1: 2, chain1: 0, <---> nucl2: 33, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 33 nucl1: 1, chain1: 0, <---> nucl2: 34, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 34 nucl1: 0, chain1: 0, <---> nucl2: 35, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 35 nucl1: 19, chain1: 0, <---> nucl2: 24, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 0, nuclIndex_2: 24 nucl1: 18, chain1: 0, <---> nucl2: 26, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 0, nuclIndex_2: 26 nucl1: 17, chain1: 0, <---> nucl2: 27, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 0, nuclIndex_2: 27 nucl1: 16, chain1: 0, <---> nucl2: 28, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 28 nucl1: 15, chain1: 0, <---> nucl2: 48, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 48 nucl1: 14, chain1: 0, <---> nucl2: 49, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 49 nucl1: 13, chain1: 0, <---> nucl2: 50, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 50 nucl1: 12, chain1: 0, <---> nucl2: 51, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 51 nucl1: 11, chain1: 0, <---> nucl2: 52, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 52 nucl1: 10, chain1: 0, <---> nucl2: 53, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 53 nucl1: 9, chain1: 0, <---> nucl2: 54, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 54 nucl1: 21, chain1: 0, <---> nucl2: 36, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 0, nuclIndex_2: 36 nucl1: 20, chain1: 0, <---> nucl2: 37, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 0, nuclIndex_2: 37 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 55.000000 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) reading input pdb file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Theta5_modeRNA_sim_l-26552120/inputs/struct_freezed.pdb number of recognized chains: 1 chain 'A' contains: 55 residues chain 'A' is classfied as RNA number of RNA chain(s) to be parsed: 1 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 55 nucleotides atom position constraints swiched ON bacause base: G, 101 is fixed, fixing also its C4' atom bacause base: A, 102 is fixed, fixing also its C4' atom bacause base: C, 103 is fixed, fixing also its C4' atom bacause base: G, 104 is fixed, fixing also its C4' atom bacause base: G, 105 is fixed, fixing also its C4' atom bacause base: A, 106 is fixed, fixing also its C4' atom bacause base: U, 107 is fixed, fixing also its C4' atom bacause base: A, 108 is fixed, fixing also its C4' atom bacause base: U, 109 is fixed, fixing also its C4' atom bacause base: U, 110 is fixed, fixing also its C4' atom bacause base: U, 111 is fixed, fixing also its C4' atom bacause base: A, 112 is fixed, fixing also its C4' atom bacause base: G, 113 is fixed, fixing also its C4' atom bacause base: C, 114 is fixed, fixing also its C4' atom bacause base: A, 115 is fixed, fixing also its C4' atom bacause base: A, 116 is fixed, fixing also its C4' atom bacause base: G, 117 is fixed, fixing also its C4' atom bacause base: C, 118 is fixed, fixing also its C4' atom bacause base: C, 119 is fixed, fixing also its C4' atom bacause base: U, 120 is fixed, fixing also its C4' atom bacause base: C, 121 is fixed, fixing also its C4' atom bacause base: C, 122 is fixed, fixing also its C4' atom bacause base: A, 123 is fixed, fixing also its C4' atom bacause base: C, 124 is fixed, fixing also its C4' atom bacause base: G, 125 is fixed, fixing also its C4' atom bacause base: U, 127 is fixed, fixing also its C4' atom bacause base: G, 128 is fixed, fixing also its C4' atom bacause base: G, 129 is fixed, fixing also its C4' atom bacause base: C, 130 is fixed, fixing also its C4' atom bacause base: A, 131 is fixed, fixing also its C4' atom bacause base: U, 132 is fixed, fixing also its C4' atom bacause base: C, 133 is fixed, fixing also its C4' atom bacause base: C, 134 is fixed, fixing also its C4' atom bacause base: G, 135 is fixed, fixing also its C4' atom bacause base: U, 136 is fixed, fixing also its C4' atom bacause base: U, 137 is fixed, fixing also its C4' atom bacause base: G, 138 is fixed, fixing also its C4' atom bacause base: G, 139 is fixed, fixing also its C4' atom bacause base: C, 163 is fixed, fixing also its C4' atom bacause base: U, 164 is fixed, fixing also its C4' atom bacause base: A, 165 is fixed, fixing also its C4' atom bacause base: A, 166 is fixed, fixing also its C4' atom bacause base: U, 167 is fixed, fixing also its C4' atom bacause base: U, 168 is fixed, fixing also its C4' atom bacause base: G, 169 is fixed, fixing also its C4' atom bacause base: C, 170 is fixed, fixing also its C4' atom bacause base: U, 171 is fixed, fixing also its C4' atom bacause base: A, 172 is fixed, fixing also its C4' atom bacause base: A, 173 is fixed, fixing also its C4' atom 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 DONE x_protein_frc: 0.000 x_rna_frc: 1.000 int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 280 n_atoms_counter: 280 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((((((......................)))))))..................._ chain: 1: _................((((....).))).........................._ chain: 1: _.........(((((((................................)))))))_ chain: 1: _....................((..............))................._ nucl1: 6, chain1: 0, <---> nucl2: 29, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 29 nucl1: 5, chain1: 0, <---> nucl2: 30, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 30 nucl1: 4, chain1: 0, <---> nucl2: 31, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 31 nucl1: 3, chain1: 0, <---> nucl2: 32, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 32 nucl1: 2, chain1: 0, <---> nucl2: 33, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 33 nucl1: 1, chain1: 0, <---> nucl2: 34, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 34 nucl1: 0, chain1: 0, <---> nucl2: 35, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 35 nucl1: 19, chain1: 0, <---> nucl2: 24, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 0, nuclIndex_2: 24 nucl1: 18, chain1: 0, <---> nucl2: 26, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 0, nuclIndex_2: 26 nucl1: 17, chain1: 0, <---> nucl2: 27, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 0, nuclIndex_2: 27 nucl1: 16, chain1: 0, <---> nucl2: 28, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 28 nucl1: 15, chain1: 0, <---> nucl2: 48, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 48 nucl1: 14, chain1: 0, <---> nucl2: 49, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 49 nucl1: 13, chain1: 0, <---> nucl2: 50, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 50 nucl1: 12, chain1: 0, <---> nucl2: 51, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 51 nucl1: 11, chain1: 0, <---> nucl2: 52, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 52 nucl1: 10, chain1: 0, <---> nucl2: 53, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 53 nucl1: 9, chain1: 0, <---> nucl2: 54, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 54 nucl1: 21, chain1: 0, <---> nucl2: 36, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 0, nuclIndex_2: 36 nucl1: 20, chain1: 0, <---> nucl2: 37, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 0, nuclIndex_2: 37 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 55.000000 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) reading input pdb file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Theta5_modeRNA_sim_l-26552120/inputs/struct_freezed.pdb number of recognized chains: 1 chain 'A' contains: 55 residues chain 'A' is classfied as RNA number of RNA chain(s) to be parsed: 1 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 55 nucleotides atom position constraints swiched ON bacause base: G, 101 is fixed, fixing also its C4' atom bacause base: A, 102 is fixed, fixing also its C4' atom bacause base: C, 103 is fixed, fixing also its C4' atom bacause base: G, 104 is fixed, fixing also its C4' atom bacause base: G, 105 is fixed, fixing also its C4' atom bacause base: A, 106 is fixed, fixing also its C4' atom bacause base: U, 107 is fixed, fixing also its C4' atom bacause base: A, 108 is fixed, fixing also its C4' atom bacause base: U, 109 is fixed, fixing also its C4' atom bacause base: U, 110 is fixed, fixing also its C4' atom bacause base: U, 111 is fixed, fixing also its C4' atom bacause base: A, 112 is fixed, fixing also its C4' atom bacause base: G, 113 is fixed, fixing also its C4' atom bacause base: C, 114 is fixed, fixing also its C4' atom bacause base: A, 115 is fixed, fixing also its C4' atom bacause base: A, 116 is fixed, fixing also its C4' atom bacause base: G, 117 is fixed, fixing also its C4' atom bacause base: C, 118 is fixed, fixing also its C4' atom bacause base: C, 119 is fixed, fixing also its C4' atom bacause base: U, 120 is fixed, fixing also its C4' atom bacause base: C, 121 is fixed, fixing also its C4' atom bacause base: C, 122 is fixed, fixing also its C4' atom bacause base: A, 123 is fixed, fixing also its C4' atom bacause base: C, 124 is fixed, fixing also its C4' atom bacause base: G, 125 is fixed, fixing also its C4' atom bacause base: U, 127 is fixed, fixing also its C4' atom bacause base: G, 128 is fixed, fixing also its C4' atom bacause base: G, 129 is fixed, fixing also its C4' atom bacause base: C, 130 is fixed, fixing also its C4' atom bacause base: A, 131 is fixed, fixing also its C4' atom bacause base: U, 132 is fixed, fixing also its C4' atom bacause base: C, 133 is fixed, fixing also its C4' atom bacause base: C, 134 is fixed, fixing also its C4' atom bacause base: G, 135 is fixed, fixing also its C4' atom bacause base: U, 136 is fixed, fixing also its C4' atom bacause base: U, 137 is fixed, fixing also its C4' atom bacause base: G, 138 is fixed, fixing also its C4' atom bacause base: G, 139 is fixed, fixing also its C4' atom bacause base: C, 163 is fixed, fixing also its C4' atom bacause base: U, 164 is fixed, fixing also its C4' atom bacause base: A, 165 is fixed, fixing also its C4' atom bacause base: A, 166 is fixed, fixing also its C4' atom bacause base: U, 167 is fixed, fixing also its C4' atom bacause base: U, 168 is fixed, fixing also its C4' atom bacause base: G, 169 is fixed, fixing also its C4' atom bacause base: C, 170 is fixed, fixing also its C4' atom bacause base: U, 171 is fixed, fixing also its C4' atom bacause base: A, 172 is fixed, fixing also its C4' atom bacause base: A, 173 is fixed, fixing also its C4' atom 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 DONE x_protein_frc: 0.000 x_rna_frc: 1.000 int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 280 n_atoms_counter: 280 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((((((......................)))))))..................._ chain: 1: _................((((....).))).........................._ chain: 1: _.........(((((((................................)))))))_ chain: 1: _....................((..............))................._ nucl1: 6, chain1: 0, <---> nucl2: 29, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 29 nucl1: 5, chain1: 0, <---> nucl2: 30, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 30 nucl1: 4, chain1: 0, <---> nucl2: 31, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 31 nucl1: 3, chain1: 0, <---> nucl2: 32, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 32 nucl1: 2, chain1: 0, <---> nucl2: 33, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 33 nucl1: 1, chain1: 0, <---> nucl2: 34, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 34 nucl1: 0, chain1: 0, <---> nucl2: 35, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 35 nucl1: 19, chain1: 0, <---> nucl2: 24, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 0, nuclIndex_2: 24 nucl1: 18, chain1: 0, <---> nucl2: 26, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 0, nuclIndex_2: 26 nucl1: 17, chain1: 0, <---> nucl2: 27, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 0, nuclIndex_2: 27 nucl1: 16, chain1: 0, <---> nucl2: 28, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 28 nucl1: 15, chain1: 0, <---> nucl2: 48, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 48 nucl1: 14, chain1: 0, <---> nucl2: 49, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 49 nucl1: 13, chain1: 0, <---> nucl2: 50, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 50 nucl1: 12, chain1: 0, <---> nucl2: 51, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 51 nucl1: 11, chain1: 0, <---> nucl2: 52, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 52 nucl1: 10, chain1: 0, <---> nucl2: 53, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 53 nucl1: 9, chain1: 0, <---> nucl2: 54, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 54 nucl1: 21, chain1: 0, <---> nucl2: 36, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 0, nuclIndex_2: 36 nucl1: 20, chain1: 0, <---> nucl2: 37, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 0, nuclIndex_2: 37 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 55.000000 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) reading input pdb file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Theta5_modeRNA_sim_l-26552120/inputs/struct_freezed.pdb number of recognized chains: 1 chain 'A' contains: 55 residues chain 'A' is classfied as RNA number of RNA chain(s) to be parsed: 1 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 55 nucleotides atom position constraints swiched ON bacause base: G, 101 is fixed, fixing also its C4' atom bacause base: A, 102 is fixed, fixing also its C4' atom bacause base: C, 103 is fixed, fixing also its C4' atom bacause base: G, 104 is fixed, fixing also its C4' atom bacause base: G, 105 is fixed, fixing also its C4' atom bacause base: A, 106 is fixed, fixing also its C4' atom bacause base: U, 107 is fixed, fixing also its C4' atom bacause base: A, 108 is fixed, fixing also its C4' atom bacause base: U, 109 is fixed, fixing also its C4' atom bacause base: U, 110 is fixed, fixing also its C4' atom bacause base: U, 111 is fixed, fixing also its C4' atom bacause base: A, 112 is fixed, fixing also its C4' atom bacause base: G, 113 is fixed, fixing also its C4' atom bacause base: C, 114 is fixed, fixing also its C4' atom bacause base: A, 115 is fixed, fixing also its C4' atom bacause base: A, 116 is fixed, fixing also its C4' atom bacause base: G, 117 is fixed, fixing also its C4' atom bacause base: C, 118 is fixed, fixing also its C4' atom bacause base: C, 119 is fixed, fixing also its C4' atom bacause base: U, 120 is fixed, fixing also its C4' atom bacause base: C, 121 is fixed, fixing also its C4' atom bacause base: C, 122 is fixed, fixing also its C4' atom bacause base: A, 123 is fixed, fixing also its C4' atom bacause base: C, 124 is fixed, fixing also its C4' atom bacause base: G, 125 is fixed, fixing also its C4' atom bacause base: U, 127 is fixed, fixing also its C4' atom bacause base: G, 128 is fixed, fixing also its C4' atom bacause base: G, 129 is fixed, fixing also its C4' atom bacause base: C, 130 is fixed, fixing also its C4' atom bacause base: A, 131 is fixed, fixing also its C4' atom bacause base: U, 132 is fixed, fixing also its C4' atom bacause base: C, 133 is fixed, fixing also its C4' atom bacause base: C, 134 is fixed, fixing also its C4' atom bacause base: G, 135 is fixed, fixing also its C4' atom bacause base: U, 136 is fixed, fixing also its C4' atom bacause base: U, 137 is fixed, fixing also its C4' atom bacause base: G, 138 is fixed, fixing also its C4' atom bacause base: G, 139 is fixed, fixing also its C4' atom bacause base: C, 163 is fixed, fixing also its C4' atom bacause base: U, 164 is fixed, fixing also its C4' atom bacause base: A, 165 is fixed, fixing also its C4' atom bacause base: A, 166 is fixed, fixing also its C4' atom bacause base: U, 167 is fixed, fixing also its C4' atom bacause base: U, 168 is fixed, fixing also its C4' atom bacause base: G, 169 is fixed, fixing also its C4' atom bacause base: C, 170 is fixed, fixing also its C4' atom bacause base: U, 171 is fixed, fixing also its C4' atom bacause base: A, 172 is fixed, fixing also its C4' atom bacause base: A, 173 is fixed, fixing also its C4' atom 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 DONE x_protein_frc: 0.000 x_rna_frc: 1.000 int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 280 n_atoms_counter: 280 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((((((......................)))))))..................._ chain: 1: _................((((....).))).........................._ chain: 1: _.........(((((((................................)))))))_ chain: 1: _....................((..............))................._ nucl1: 6, chain1: 0, <---> nucl2: 29, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 29 nucl1: 5, chain1: 0, <---> nucl2: 30, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 30 nucl1: 4, chain1: 0, <---> nucl2: 31, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 31 nucl1: 3, chain1: 0, <---> nucl2: 32, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 32 nucl1: 2, chain1: 0, <---> nucl2: 33, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 33 nucl1: 1, chain1: 0, <---> nucl2: 34, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 34 nucl1: 0, chain1: 0, <---> nucl2: 35, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 35 nucl1: 19, chain1: 0, <---> nucl2: 24, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 0, nuclIndex_2: 24 nucl1: 18, chain1: 0, <---> nucl2: 26, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 0, nuclIndex_2: 26 nucl1: 17, chain1: 0, <---> nucl2: 27, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 0, nuclIndex_2: 27 nucl1: 16, chain1: 0, <---> nucl2: 28, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 28 nucl1: 15, chain1: 0, <---> nucl2: 48, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 48 nucl1: 14, chain1: 0, <---> nucl2: 49, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 49 nucl1: 13, chain1: 0, <---> nucl2: 50, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 50 nucl1: 12, chain1: 0, <---> nucl2: 51, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 51 nucl1: 11, chain1: 0, <---> nucl2: 52, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 52 nucl1: 10, chain1: 0, <---> nucl2: 53, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 53 nucl1: 9, chain1: 0, <---> nucl2: 54, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 54 nucl1: 21, chain1: 0, <---> nucl2: 36, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 0, nuclIndex_2: 36 nucl1: 20, chain1: 0, <---> nucl2: 37, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 0, nuclIndex_2: 37 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 55.000000 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) reading input pdb file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Theta5_modeRNA_sim_l-26552120/inputs/struct_freezed.pdb number of recognized chains: 1 chain 'A' contains: 55 residues chain 'A' is classfied as RNA number of RNA chain(s) to be parsed: 1 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 55 nucleotides atom position constraints swiched ON bacause base: G, 101 is fixed, fixing also its C4' atom bacause base: A, 102 is fixed, fixing also its C4' atom bacause base: C, 103 is fixed, fixing also its C4' atom bacause base: G, 104 is fixed, fixing also its C4' atom bacause base: G, 105 is fixed, fixing also its C4' atom bacause base: A, 106 is fixed, fixing also its C4' atom bacause base: U, 107 is fixed, fixing also its C4' atom bacause base: A, 108 is fixed, fixing also its C4' atom bacause base: U, 109 is fixed, fixing also its C4' atom bacause base: U, 110 is fixed, fixing also its C4' atom bacause base: U, 111 is fixed, fixing also its C4' atom bacause base: A, 112 is fixed, fixing also its C4' atom bacause base: G, 113 is fixed, fixing also its C4' atom bacause base: C, 114 is fixed, fixing also its C4' atom bacause base: A, 115 is fixed, fixing also its C4' atom bacause base: A, 116 is fixed, fixing also its C4' atom bacause base: G, 117 is fixed, fixing also its C4' atom bacause base: C, 118 is fixed, fixing also its C4' atom bacause base: C, 119 is fixed, fixing also its C4' atom bacause base: U, 120 is fixed, fixing also its C4' atom bacause base: C, 121 is fixed, fixing also its C4' atom bacause base: C, 122 is fixed, fixing also its C4' atom bacause base: A, 123 is fixed, fixing also its C4' atom bacause base: C, 124 is fixed, fixing also its C4' atom bacause base: G, 125 is fixed, fixing also its C4' atom bacause base: U, 127 is fixed, fixing also its C4' atom bacause base: G, 128 is fixed, fixing also its C4' atom bacause base: G, 129 is fixed, fixing also its C4' atom bacause base: C, 130 is fixed, fixing also its C4' atom bacause base: A, 131 is fixed, fixing also its C4' atom bacause base: U, 132 is fixed, fixing also its C4' atom bacause base: C, 133 is fixed, fixing also its C4' atom bacause base: C, 134 is fixed, fixing also its C4' atom bacause base: G, 135 is fixed, fixing also its C4' atom bacause base: U, 136 is fixed, fixing also its C4' atom bacause base: U, 137 is fixed, fixing also its C4' atom bacause base: G, 138 is fixed, fixing also its C4' atom bacause base: G, 139 is fixed, fixing also its C4' atom bacause base: C, 163 is fixed, fixing also its C4' atom bacause base: U, 164 is fixed, fixing also its C4' atom bacause base: A, 165 is fixed, fixing also its C4' atom bacause base: A, 166 is fixed, fixing also its C4' atom bacause base: U, 167 is fixed, fixing also its C4' atom bacause base: U, 168 is fixed, fixing also its C4' atom bacause base: G, 169 is fixed, fixing also its C4' atom bacause base: C, 170 is fixed, fixing also its C4' atom bacause base: U, 171 is fixed, fixing also its C4' atom bacause base: A, 172 is fixed, fixing also its C4' atom bacause base: A, 173 is fixed, fixing also its C4' atom 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 DONE x_protein_frc: 0.000 x_rna_frc: 1.000 int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 280 n_atoms_counter: 280 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((((((......................)))))))..................._ chain: 1: _................((((....).))).........................._ chain: 1: _.........(((((((................................)))))))_ chain: 1: _....................((..............))................._ nucl1: 6, chain1: 0, <---> nucl2: 29, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 29 nucl1: 5, chain1: 0, <---> nucl2: 30, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 30 nucl1: 4, chain1: 0, <---> nucl2: 31, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 31 nucl1: 3, chain1: 0, <---> nucl2: 32, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 32 nucl1: 2, chain1: 0, <---> nucl2: 33, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 33 nucl1: 1, chain1: 0, <---> nucl2: 34, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 34 nucl1: 0, chain1: 0, <---> nucl2: 35, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 35 nucl1: 19, chain1: 0, <---> nucl2: 24, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 0, nuclIndex_2: 24 nucl1: 18, chain1: 0, <---> nucl2: 26, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 0, nuclIndex_2: 26 nucl1: 17, chain1: 0, <---> nucl2: 27, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 0, nuclIndex_2: 27 nucl1: 16, chain1: 0, <---> nucl2: 28, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 28 nucl1: 15, chain1: 0, <---> nucl2: 48, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 48 nucl1: 14, chain1: 0, <---> nucl2: 49, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 49 nucl1: 13, chain1: 0, <---> nucl2: 50, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 50 nucl1: 12, chain1: 0, <---> nucl2: 51, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 51 nucl1: 11, chain1: 0, <---> nucl2: 52, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 52 nucl1: 10, chain1: 0, <---> nucl2: 53, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 53 nucl1: 9, chain1: 0, <---> nucl2: 54, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 54 nucl1: 21, chain1: 0, <---> nucl2: 36, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 0, nuclIndex_2: 36 nucl1: 20, chain1: 0, <---> nucl2: 37, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 0, nuclIndex_2: 37 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 55.000000 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) reading input pdb file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Theta5_modeRNA_sim_l-26552120/inputs/struct_freezed.pdb number of recognized chains: 1 chain 'A' contains: 55 residues chain 'A' is classfied as RNA number of RNA chain(s) to be parsed: 1 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 55 nucleotides atom position constraints swiched ON bacause base: G, 101 is fixed, fixing also its C4' atom bacause base: A, 102 is fixed, fixing also its C4' atom bacause base: C, 103 is fixed, fixing also its C4' atom bacause base: G, 104 is fixed, fixing also its C4' atom bacause base: G, 105 is fixed, fixing also its C4' atom bacause base: A, 106 is fixed, fixing also its C4' atom bacause base: U, 107 is fixed, fixing also its C4' atom bacause base: A, 108 is fixed, fixing also its C4' atom bacause base: U, 109 is fixed, fixing also its C4' atom bacause base: U, 110 is fixed, fixing also its C4' atom bacause base: U, 111 is fixed, fixing also its C4' atom bacause base: A, 112 is fixed, fixing also its C4' atom bacause base: G, 113 is fixed, fixing also its C4' atom bacause base: C, 114 is fixed, fixing also its C4' atom bacause base: A, 115 is fixed, fixing also its C4' atom bacause base: A, 116 is fixed, fixing also its C4' atom bacause base: G, 117 is fixed, fixing also its C4' atom bacause base: C, 118 is fixed, fixing also its C4' atom bacause base: C, 119 is fixed, fixing also its C4' atom bacause base: U, 120 is fixed, fixing also its C4' atom bacause base: C, 121 is fixed, fixing also its C4' atom bacause base: C, 122 is fixed, fixing also its C4' atom bacause base: A, 123 is fixed, fixing also its C4' atom bacause base: C, 124 is fixed, fixing also its C4' atom bacause base: G, 125 is fixed, fixing also its C4' atom bacause base: U, 127 is fixed, fixing also its C4' atom bacause base: G, 128 is fixed, fixing also its C4' atom bacause base: G, 129 is fixed, fixing also its C4' atom bacause base: C, 130 is fixed, fixing also its C4' atom bacause base: A, 131 is fixed, fixing also its C4' atom bacause base: U, 132 is fixed, fixing also its C4' atom bacause base: C, 133 is fixed, fixing also its C4' atom bacause base: C, 134 is fixed, fixing also its C4' atom bacause base: G, 135 is fixed, fixing also its C4' atom bacause base: U, 136 is fixed, fixing also its C4' atom bacause base: U, 137 is fixed, fixing also its C4' atom bacause base: G, 138 is fixed, fixing also its C4' atom bacause base: G, 139 is fixed, fixing also its C4' atom bacause base: C, 163 is fixed, fixing also its C4' atom bacause base: U, 164 is fixed, fixing also its C4' atom bacause base: A, 165 is fixed, fixing also its C4' atom bacause base: A, 166 is fixed, fixing also its C4' atom bacause base: U, 167 is fixed, fixing also its C4' atom bacause base: U, 168 is fixed, fixing also its C4' atom bacause base: G, 169 is fixed, fixing also its C4' atom bacause base: C, 170 is fixed, fixing also its C4' atom bacause base: U, 171 is fixed, fixing also its C4' atom bacause base: A, 172 is fixed, fixing also its C4' atom bacause base: A, 173 is fixed, fixing also its C4' atom 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 DONE x_protein_frc: 0.000 x_rna_frc: 1.000 int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 280 n_atoms_counter: 280 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((((((......................)))))))..................._ chain: 1: _................((((....).))).........................._ chain: 1: _.........(((((((................................)))))))_ chain: 1: _....................((..............))................._ nucl1: 6, chain1: 0, <---> nucl2: 29, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 29 nucl1: 5, chain1: 0, <---> nucl2: 30, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 30 nucl1: 4, chain1: 0, <---> nucl2: 31, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 31 nucl1: 3, chain1: 0, <---> nucl2: 32, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 32 nucl1: 2, chain1: 0, <---> nucl2: 33, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 33 nucl1: 1, chain1: 0, <---> nucl2: 34, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 34 nucl1: 0, chain1: 0, <---> nucl2: 35, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 35 nucl1: 19, chain1: 0, <---> nucl2: 24, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 0, nuclIndex_2: 24 nucl1: 18, chain1: 0, <---> nucl2: 26, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 0, nuclIndex_2: 26 nucl1: 17, chain1: 0, <---> nucl2: 27, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 0, nuclIndex_2: 27 nucl1: 16, chain1: 0, <---> nucl2: 28, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 28 nucl1: 15, chain1: 0, <---> nucl2: 48, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 48 nucl1: 14, chain1: 0, <---> nucl2: 49, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 49 nucl1: 13, chain1: 0, <---> nucl2: 50, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 50 nucl1: 12, chain1: 0, <---> nucl2: 51, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 51 nucl1: 11, chain1: 0, <---> nucl2: 52, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 52 nucl1: 10, chain1: 0, <---> nucl2: 53, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 53 nucl1: 9, chain1: 0, <---> nucl2: 54, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 54 nucl1: 21, chain1: 0, <---> nucl2: 36, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 0, nuclIndex_2: 36 nucl1: 20, chain1: 0, <---> nucl2: 37, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 0, nuclIndex_2: 37 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 55.000000 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) reading input pdb file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Theta5_modeRNA_sim_l-26552120/inputs/struct_freezed.pdb number of recognized chains: 1 chain 'A' contains: 55 residues chain 'A' is classfied as RNA number of RNA chain(s) to be parsed: 1 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 55 nucleotides atom position constraints swiched ON bacause base: G, 101 is fixed, fixing also its C4' atom bacause base: A, 102 is fixed, fixing also its C4' atom bacause base: C, 103 is fixed, fixing also its C4' atom bacause base: G, 104 is fixed, fixing also its C4' atom bacause base: G, 105 is fixed, fixing also its C4' atom bacause base: A, 106 is fixed, fixing also its C4' atom bacause base: U, 107 is fixed, fixing also its C4' atom bacause base: A, 108 is fixed, fixing also its C4' atom bacause base: U, 109 is fixed, fixing also its C4' atom bacause base: U, 110 is fixed, fixing also its C4' atom bacause base: U, 111 is fixed, fixing also its C4' atom bacause base: A, 112 is fixed, fixing also its C4' atom bacause base: G, 113 is fixed, fixing also its C4' atom bacause base: C, 114 is fixed, fixing also its C4' atom bacause base: A, 115 is fixed, fixing also its C4' atom bacause base: A, 116 is fixed, fixing also its C4' atom bacause base: G, 117 is fixed, fixing also its C4' atom bacause base: C, 118 is fixed, fixing also its C4' atom bacause base: C, 119 is fixed, fixing also its C4' atom bacause base: U, 120 is fixed, fixing also its C4' atom bacause base: C, 121 is fixed, fixing also its C4' atom bacause base: C, 122 is fixed, fixing also its C4' atom bacause base: A, 123 is fixed, fixing also its C4' atom bacause base: C, 124 is fixed, fixing also its C4' atom bacause base: G, 125 is fixed, fixing also its C4' atom bacause base: U, 127 is fixed, fixing also its C4' atom bacause base: G, 128 is fixed, fixing also its C4' atom bacause base: G, 129 is fixed, fixing also its C4' atom bacause base: C, 130 is fixed, fixing also its C4' atom bacause base: A, 131 is fixed, fixing also its C4' atom bacause base: U, 132 is fixed, fixing also its C4' atom bacause base: C, 133 is fixed, fixing also its C4' atom bacause base: C, 134 is fixed, fixing also its C4' atom bacause base: G, 135 is fixed, fixing also its C4' atom bacause base: U, 136 is fixed, fixing also its C4' atom bacause base: U, 137 is fixed, fixing also its C4' atom bacause base: G, 138 is fixed, fixing also its C4' atom bacause base: G, 139 is fixed, fixing also its C4' atom bacause base: C, 163 is fixed, fixing also its C4' atom bacause base: U, 164 is fixed, fixing also its C4' atom bacause base: A, 165 is fixed, fixing also its C4' atom bacause base: A, 166 is fixed, fixing also its C4' atom bacause base: U, 167 is fixed, fixing also its C4' atom bacause base: U, 168 is fixed, fixing also its C4' atom bacause base: G, 169 is fixed, fixing also its C4' atom bacause base: C, 170 is fixed, fixing also its C4' atom bacause base: U, 171 is fixed, fixing also its C4' atom bacause base: A, 172 is fixed, fixing also its C4' atom bacause base: A, 173 is fixed, fixing also its C4' atom 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 DONE x_protein_frc: 0.000 x_rna_frc: 1.000 int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 280 n_atoms_counter: 280 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((((((......................)))))))..................._ chain: 1: _................((((....).))).........................._ chain: 1: _.........(((((((................................)))))))_ chain: 1: _....................((..............))................._ nucl1: 6, chain1: 0, <---> nucl2: 29, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 29 nucl1: 5, chain1: 0, <---> nucl2: 30, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 30 nucl1: 4, chain1: 0, <---> nucl2: 31, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 31 nucl1: 3, chain1: 0, <---> nucl2: 32, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 32 nucl1: 2, chain1: 0, <---> nucl2: 33, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 33 nucl1: 1, chain1: 0, <---> nucl2: 34, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 34 nucl1: 0, chain1: 0, <---> nucl2: 35, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 35 nucl1: 19, chain1: 0, <---> nucl2: 24, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 0, nuclIndex_2: 24 nucl1: 18, chain1: 0, <---> nucl2: 26, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 0, nuclIndex_2: 26 nucl1: 17, chain1: 0, <---> nucl2: 27, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 0, nuclIndex_2: 27 nucl1: 16, chain1: 0, <---> nucl2: 28, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 28 nucl1: 15, chain1: 0, <---> nucl2: 48, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 48 nucl1: 14, chain1: 0, <---> nucl2: 49, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 49 nucl1: 13, chain1: 0, <---> nucl2: 50, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 50 nucl1: 12, chain1: 0, <---> nucl2: 51, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 51 nucl1: 11, chain1: 0, <---> nucl2: 52, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 52 nucl1: 10, chain1: 0, <---> nucl2: 53, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 53 nucl1: 9, chain1: 0, <---> nucl2: 54, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 54 nucl1: 21, chain1: 0, <---> nucl2: 36, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 0, nuclIndex_2: 36 nucl1: 20, chain1: 0, <---> nucl2: 37, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 0, nuclIndex_2: 37 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 55.000000 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) reading input pdb file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Theta5_modeRNA_sim_l-26552120/inputs/struct_freezed.pdb number of recognized chains: 1 chain 'A' contains: 55 residues chain 'A' is classfied as RNA number of RNA chain(s) to be parsed: 1 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 55 nucleotides atom position constraints swiched ON bacause base: G, 101 is fixed, fixing also its C4' atom bacause base: A, 102 is fixed, fixing also its C4' atom bacause base: C, 103 is fixed, fixing also its C4' atom bacause base: G, 104 is fixed, fixing also its C4' atom bacause base: G, 105 is fixed, fixing also its C4' atom bacause base: A, 106 is fixed, fixing also its C4' atom bacause base: U, 107 is fixed, fixing also its C4' atom bacause base: A, 108 is fixed, fixing also its C4' atom bacause base: U, 109 is fixed, fixing also its C4' atom bacause base: U, 110 is fixed, fixing also its C4' atom bacause base: U, 111 is fixed, fixing also its C4' atom bacause base: A, 112 is fixed, fixing also its C4' atom bacause base: G, 113 is fixed, fixing also its C4' atom bacause base: C, 114 is fixed, fixing also its C4' atom bacause base: A, 115 is fixed, fixing also its C4' atom bacause base: A, 116 is fixed, fixing also its C4' atom bacause base: G, 117 is fixed, fixing also its C4' atom bacause base: C, 118 is fixed, fixing also its C4' atom bacause base: C, 119 is fixed, fixing also its C4' atom bacause base: U, 120 is fixed, fixing also its C4' atom bacause base: C, 121 is fixed, fixing also its C4' atom bacause base: C, 122 is fixed, fixing also its C4' atom bacause base: A, 123 is fixed, fixing also its C4' atom bacause base: C, 124 is fixed, fixing also its C4' atom bacause base: G, 125 is fixed, fixing also its C4' atom bacause base: U, 127 is fixed, fixing also its C4' atom bacause base: G, 128 is fixed, fixing also its C4' atom bacause base: G, 129 is fixed, fixing also its C4' atom bacause base: C, 130 is fixed, fixing also its C4' atom bacause base: A, 131 is fixed, fixing also its C4' atom bacause base: U, 132 is fixed, fixing also its C4' atom bacause base: C, 133 is fixed, fixing also its C4' atom bacause base: C, 134 is fixed, fixing also its C4' atom bacause base: G, 135 is fixed, fixing also its C4' atom bacause base: U, 136 is fixed, fixing also its C4' atom bacause base: U, 137 is fixed, fixing also its C4' atom bacause base: G, 138 is fixed, fixing also its C4' atom bacause base: G, 139 is fixed, fixing also its C4' atom bacause base: C, 163 is fixed, fixing also its C4' atom bacause base: U, 164 is fixed, fixing also its C4' atom bacause base: A, 165 is fixed, fixing also its C4' atom bacause base: A, 166 is fixed, fixing also its C4' atom bacause base: U, 167 is fixed, fixing also its C4' atom bacause base: U, 168 is fixed, fixing also its C4' atom bacause base: G, 169 is fixed, fixing also its C4' atom bacause base: C, 170 is fixed, fixing also its C4' atom bacause base: U, 171 is fixed, fixing also its C4' atom bacause base: A, 172 is fixed, fixing also its C4' atom bacause base: A, 173 is fixed, fixing also its C4' atom 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 DONE x_protein_frc: 0.000 x_rna_frc: 1.000 int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 280 n_atoms_counter: 280 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((((((......................)))))))..................._ chain: 1: _................((((....).))).........................._ chain: 1: _.........(((((((................................)))))))_ chain: 1: _....................((..............))................._ nucl1: 6, chain1: 0, <---> nucl2: 29, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 29 nucl1: 5, chain1: 0, <---> nucl2: 30, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 30 nucl1: 4, chain1: 0, <---> nucl2: 31, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 31 nucl1: 3, chain1: 0, <---> nucl2: 32, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 32 nucl1: 2, chain1: 0, <---> nucl2: 33, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 33 nucl1: 1, chain1: 0, <---> nucl2: 34, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 34 nucl1: 0, chain1: 0, <---> nucl2: 35, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 35 nucl1: 19, chain1: 0, <---> nucl2: 24, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 0, nuclIndex_2: 24 nucl1: 18, chain1: 0, <---> nucl2: 26, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 0, nuclIndex_2: 26 nucl1: 17, chain1: 0, <---> nucl2: 27, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 0, nuclIndex_2: 27 nucl1: 16, chain1: 0, <---> nucl2: 28, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 28 nucl1: 15, chain1: 0, <---> nucl2: 48, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 48 nucl1: 14, chain1: 0, <---> nucl2: 49, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 49 nucl1: 13, chain1: 0, <---> nucl2: 50, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 50 nucl1: 12, chain1: 0, <---> nucl2: 51, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 51 nucl1: 11, chain1: 0, <---> nucl2: 52, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 52 nucl1: 10, chain1: 0, <---> nucl2: 53, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 53 nucl1: 9, chain1: 0, <---> nucl2: 54, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 54 nucl1: 21, chain1: 0, <---> nucl2: 36, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 0, nuclIndex_2: 36 nucl1: 20, chain1: 0, <---> nucl2: 37, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 0, nuclIndex_2: 37 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 55.000000 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: -650.954507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.954507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.754507 (E_RNA) where: Base-Base interactions energy: -364.798 where: short stacking energy: -128.808 Base-Backbone interact. energy: 15.184 local terms energy: -177.140260 where: bonds (distance) C4'-P energy: -34.810 bonds (distance) P-C4' energy: -39.793 flat angles C4'-P-C4' energy: -34.545 flat angles P-C4'-P energy: -27.549 tors. eta vs tors. theta energy: -40.444 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 1 Temperature: 0.950000 Total energy: -650.954507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.954507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.754507 (E_RNA) where: Base-Base interactions energy: -364.798 where: short stacking energy: -128.808 Base-Backbone interact. energy: 15.184 local terms energy: -177.140260 where: bonds (distance) C4'-P energy: -34.810 bonds (distance) P-C4' energy: -39.793 flat angles C4'-P-C4' energy: -34.545 flat angles P-C4'-P energy: -27.549 tors. eta vs tors. theta energy: -40.444 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 1 Temperature: 1.000000 Total energy: -650.954507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.954507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.754507 (E_RNA) where: Base-Base interactions energy: -364.798 where: short stacking energy: -128.808 Base-Backbone interact. energy: 15.184 local terms energy: -177.140260 where: bonds (distance) C4'-P energy: -34.810 bonds (distance) P-C4' energy: -39.793 flat angles C4'-P-C4' energy: -34.545 flat angles P-C4'-P energy: -27.549 tors. eta vs tors. theta energy: -40.444 Dist. restrs. and SS energy: -124.200 (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: 4 ===================================== Write number: 1 Temperature: 1.050000 Total energy: -650.954507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.954507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.754507 (E_RNA) where: Base-Base interactions energy: -364.798 where: short stacking energy: -128.808 Base-Backbone interact. energy: 15.184 local terms energy: -177.140260 where: bonds (distance) C4'-P energy: -34.810 bonds (distance) P-C4' energy: -39.793 flat angles C4'-P-C4' energy: -34.545 flat angles P-C4'-P energy: -27.549 tors. eta vs tors. theta energy: -40.444 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 1 Temperature: 1.100000 Total energy: -650.954507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.954507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.754507 (E_RNA) where: Base-Base interactions energy: -364.798 where: short stacking energy: -128.808 Base-Backbone interact. energy: 15.184 local terms energy: -177.140260 where: bonds (distance) C4'-P energy: -34.810 bonds (distance) P-C4' energy: -39.793 flat angles C4'-P-C4' energy: -34.545 flat angles P-C4'-P energy: -27.549 tors. eta vs tors. theta energy: -40.444 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. 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: -650.954507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.954507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.754507 (E_RNA) where: Base-Base interactions energy: -364.798 where: short stacking energy: -128.808 Base-Backbone interact. energy: 15.184 local terms energy: -177.140260 where: bonds (distance) C4'-P energy: -34.810 bonds (distance) P-C4' energy: -39.793 flat angles C4'-P-C4' energy: -34.545 flat angles P-C4'-P energy: -27.549 tors. eta vs tors. theta energy: -40.444 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 1 Temperature: 1.200000 Total energy: -650.954507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.954507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.754507 (E_RNA) where: Base-Base interactions energy: -364.798 where: short stacking energy: -128.808 Base-Backbone interact. energy: 15.184 local terms energy: -177.140260 where: bonds (distance) C4'-P energy: -34.810 bonds (distance) P-C4' energy: -39.793 flat angles C4'-P-C4' energy: -34.545 flat angles P-C4'-P energy: -27.549 tors. eta vs tors. theta energy: -40.444 Dist. restrs. and SS energy: -124.200 (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: 1 Temperature: 1.250000 Total energy: -650.954507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.954507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.754507 (E_RNA) where: Base-Base interactions energy: -364.798 where: short stacking energy: -128.808 Base-Backbone interact. energy: 15.184 local terms energy: -177.140260 where: bonds (distance) C4'-P energy: -34.810 bonds (distance) P-C4' energy: -39.793 flat angles C4'-P-C4' energy: -34.545 flat angles P-C4'-P energy: -27.549 tors. eta vs tors. theta energy: -40.444 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 1 Temperature: 1.300000 Total energy: -650.954507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.954507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.754507 (E_RNA) where: Base-Base interactions energy: -364.798 where: short stacking energy: -128.808 Base-Backbone interact. energy: 15.184 local terms energy: -177.140260 where: bonds (distance) C4'-P energy: -34.810 bonds (distance) P-C4' energy: -39.793 flat angles C4'-P-C4' energy: -34.545 flat angles P-C4'-P energy: -27.549 tors. eta vs tors. theta energy: -40.444 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 1 Temperature: 1.350000 Total energy: -650.954507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.954507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.754507 (E_RNA) where: Base-Base interactions energy: -364.798 where: short stacking energy: -128.808 Base-Backbone interact. energy: 15.184 local terms energy: -177.140260 where: bonds (distance) C4'-P energy: -34.810 bonds (distance) P-C4' energy: -39.793 flat angles C4'-P-C4' energy: -34.545 flat angles P-C4'-P energy: -27.549 tors. eta vs tors. theta energy: -40.444 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 2 Temperature: 0.900000 Total energy: -715.755196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.755196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.555196 (E_RNA) where: Base-Base interactions energy: -395.257 where: short stacking energy: -143.807 Base-Backbone interact. energy: 4.987 local terms energy: -201.284819 where: bonds (distance) C4'-P energy: -39.699 bonds (distance) P-C4' energy: -46.998 flat angles C4'-P-C4' energy: -36.054 flat angles P-C4'-P energy: -34.135 tors. eta vs tors. theta energy: -44.399 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 2 Temperature: 0.950000 Total energy: -708.623805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.623805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.423805 (E_RNA) where: Base-Base interactions energy: -394.188 where: short stacking energy: -151.671 Base-Backbone interact. energy: 5.338 local terms energy: -195.574103 where: bonds (distance) C4'-P energy: -39.459 bonds (distance) P-C4' energy: -46.157 flat angles C4'-P-C4' energy: -34.961 flat angles P-C4'-P energy: -32.635 tors. eta vs tors. theta energy: -42.362 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 2 Temperature: 1.000000 Total energy: -706.472293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.472293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.272293 (E_RNA) where: Base-Base interactions energy: -390.528 where: short stacking energy: -153.564 Base-Backbone interact. energy: 5.383 local terms energy: -197.127665 where: bonds (distance) C4'-P energy: -37.533 bonds (distance) P-C4' energy: -46.973 flat angles C4'-P-C4' energy: -36.057 flat angles P-C4'-P energy: -33.960 tors. eta vs tors. theta energy: -42.603 Dist. restrs. and SS energy: -124.200 (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: 4 ===================================== Write number: 2 Temperature: 1.050000 Total energy: -717.050320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.050320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.850320 (E_RNA) where: Base-Base interactions energy: -405.742 where: short stacking energy: -150.748 Base-Backbone interact. energy: 4.699 local terms energy: -191.807166 where: bonds (distance) C4'-P energy: -38.332 bonds (distance) P-C4' energy: -46.639 flat angles C4'-P-C4' energy: -32.907 flat angles P-C4'-P energy: -33.462 tors. eta vs tors. theta energy: -40.468 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 2 Temperature: 1.100000 Total energy: -710.707174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.707174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.507174 (E_RNA) where: Base-Base interactions energy: -392.955 where: short stacking energy: -148.917 Base-Backbone interact. energy: 5.330 local terms energy: -198.882507 where: bonds (distance) C4'-P energy: -39.574 bonds (distance) P-C4' energy: -46.223 flat angles C4'-P-C4' energy: -36.792 flat angles P-C4'-P energy: -33.942 tors. eta vs tors. theta energy: -42.351 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. 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: -704.901188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.901188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.701188 (E_RNA) where: Base-Base interactions energy: -388.943 where: short stacking energy: -144.085 Base-Backbone interact. energy: 5.809 local terms energy: -197.567206 where: bonds (distance) C4'-P energy: -39.521 bonds (distance) P-C4' energy: -47.689 flat angles C4'-P-C4' energy: -35.914 flat angles P-C4'-P energy: -31.704 tors. eta vs tors. theta energy: -42.740 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 2 Temperature: 1.200000 Total energy: -708.465059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.465059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.265059 (E_RNA) where: Base-Base interactions energy: -397.048 where: short stacking energy: -148.485 Base-Backbone interact. energy: 5.404 local terms energy: -192.621343 where: bonds (distance) C4'-P energy: -38.642 bonds (distance) P-C4' energy: -47.489 flat angles C4'-P-C4' energy: -31.210 flat angles P-C4'-P energy: -34.040 tors. eta vs tors. theta energy: -41.242 Dist. restrs. and SS energy: -124.200 (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: 2 Temperature: 1.250000 Total energy: -705.625564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.625564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.425564 (E_RNA) where: Base-Base interactions energy: -388.522 where: short stacking energy: -143.709 Base-Backbone interact. energy: 5.331 local terms energy: -198.234914 where: bonds (distance) C4'-P energy: -39.106 bonds (distance) P-C4' energy: -47.428 flat angles C4'-P-C4' energy: -35.394 flat angles P-C4'-P energy: -34.234 tors. eta vs tors. theta energy: -42.073 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 2 Temperature: 1.300000 Total energy: -699.243684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.243684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.043684 (E_RNA) where: Base-Base interactions energy: -385.931 where: short stacking energy: -140.180 Base-Backbone interact. energy: 4.851 local terms energy: -193.962787 where: bonds (distance) C4'-P energy: -39.433 bonds (distance) P-C4' energy: -47.431 flat angles C4'-P-C4' energy: -34.293 flat angles P-C4'-P energy: -33.149 tors. eta vs tors. theta energy: -39.657 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 2 Temperature: 1.350000 Total energy: -705.441326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.441326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.241326 (E_RNA) where: Base-Base interactions energy: -395.795 where: short stacking energy: -143.893 Base-Backbone interact. energy: 5.324 local terms energy: -190.770177 where: bonds (distance) C4'-P energy: -38.279 bonds (distance) P-C4' energy: -47.256 flat angles C4'-P-C4' energy: -32.684 flat angles P-C4'-P energy: -31.904 tors. eta vs tors. theta energy: -40.648 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 3 Temperature: 0.900000 Total energy: -716.783057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.783057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.583057 (E_RNA) where: Base-Base interactions energy: -398.941 where: short stacking energy: -145.041 Base-Backbone interact. energy: 4.648 local terms energy: -198.290162 where: bonds (distance) C4'-P energy: -39.405 bonds (distance) P-C4' energy: -46.189 flat angles C4'-P-C4' energy: -35.827 flat angles P-C4'-P energy: -33.903 tors. eta vs tors. theta energy: -42.967 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 3 Temperature: 0.950000 Total energy: -715.753127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.753127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.553127 (E_RNA) where: Base-Base interactions energy: -397.785 where: short stacking energy: -154.371 Base-Backbone interact. energy: 5.070 local terms energy: -198.838324 where: bonds (distance) C4'-P energy: -39.503 bonds (distance) P-C4' energy: -47.689 flat angles C4'-P-C4' energy: -34.290 flat angles P-C4'-P energy: -34.242 tors. eta vs tors. theta energy: -43.115 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 3 Temperature: 1.000000 Total energy: -712.421167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.421167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.221167 (E_RNA) where: Base-Base interactions energy: -396.515 where: short stacking energy: -154.981 Base-Backbone interact. energy: 5.086 local terms energy: -196.791560 where: bonds (distance) C4'-P energy: -37.433 bonds (distance) P-C4' energy: -47.939 flat angles C4'-P-C4' energy: -35.934 flat angles P-C4'-P energy: -32.642 tors. eta vs tors. theta energy: -42.844 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 3 Temperature: 1.050000 Total energy: -716.615381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.615381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.415381 (E_RNA) where: Base-Base interactions energy: -401.617 where: short stacking energy: -144.964 Base-Backbone interact. energy: 4.588 local terms energy: -195.387172 where: bonds (distance) C4'-P energy: -38.054 bonds (distance) P-C4' energy: -47.915 flat angles C4'-P-C4' energy: -34.141 flat angles P-C4'-P energy: -33.240 tors. eta vs tors. theta energy: -42.037 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 3 Temperature: 1.100000 Total energy: -721.311706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.311706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.111706 (E_RNA) where: Base-Base interactions energy: -402.577 where: short stacking energy: -149.269 Base-Backbone interact. energy: 5.226 local terms energy: -199.760999 where: bonds (distance) C4'-P energy: -40.149 bonds (distance) P-C4' energy: -47.456 flat angles C4'-P-C4' energy: -36.523 flat angles P-C4'-P energy: -33.973 tors. eta vs tors. theta energy: -41.660 Dist. restrs. and SS energy: -124.200 (S_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: -706.367871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.367871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.167871 (E_RNA) where: Base-Base interactions energy: -392.670 where: short stacking energy: -147.090 Base-Backbone interact. energy: 4.965 local terms energy: -194.462386 where: bonds (distance) C4'-P energy: -39.395 bonds (distance) P-C4' energy: -47.915 flat angles C4'-P-C4' energy: -32.853 flat angles P-C4'-P energy: -31.466 tors. eta vs tors. theta energy: -42.833 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 3 Temperature: 1.200000 Total energy: -702.113879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.113879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.913879 (E_RNA) where: Base-Base interactions energy: -390.297 where: short stacking energy: -143.460 Base-Backbone interact. energy: 5.199 local terms energy: -192.816507 where: bonds (distance) C4'-P energy: -38.332 bonds (distance) P-C4' energy: -46.805 flat angles C4'-P-C4' energy: -35.151 flat angles P-C4'-P energy: -33.211 tors. eta vs tors. theta energy: -39.316 Dist. restrs. and SS energy: -124.200 (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: 9 ===================================== Write number: 3 Temperature: 1.250000 Total energy: -704.700739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.700739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.500739 (E_RNA) where: Base-Base interactions energy: -388.094 where: short stacking energy: -148.739 Base-Backbone interact. energy: 5.167 local terms energy: -197.573935 where: bonds (distance) C4'-P energy: -37.649 bonds (distance) P-C4' energy: -47.689 flat angles C4'-P-C4' energy: -35.751 flat angles P-C4'-P energy: -34.151 tors. eta vs tors. theta energy: -42.334 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 3 Temperature: 1.300000 Total energy: -705.110821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.110821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.910821 (E_RNA) where: Base-Base interactions energy: -388.276 where: short stacking energy: -148.914 Base-Backbone interact. energy: 4.947 local terms energy: -197.581014 where: bonds (distance) C4'-P energy: -37.904 bonds (distance) P-C4' energy: -47.263 flat angles C4'-P-C4' energy: -36.582 flat angles P-C4'-P energy: -33.388 tors. eta vs tors. theta energy: -42.444 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 3 Temperature: 1.350000 Total energy: -699.002494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.002494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.802494 (E_RNA) where: Base-Base interactions energy: -384.769 where: short stacking energy: -149.682 Base-Backbone interact. energy: 5.115 local terms energy: -195.148298 where: bonds (distance) C4'-P energy: -39.611 bonds (distance) P-C4' energy: -46.906 flat angles C4'-P-C4' energy: -36.231 flat angles P-C4'-P energy: -32.416 tors. eta vs tors. theta energy: -39.985 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 4 Temperature: 0.900000 Total energy: -717.061958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.061958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.861958 (E_RNA) where: Base-Base interactions energy: -399.112 where: short stacking energy: -153.580 Base-Backbone interact. energy: 5.350 local terms energy: -199.099684 where: bonds (distance) C4'-P energy: -40.046 bonds (distance) P-C4' energy: -47.692 flat angles C4'-P-C4' energy: -36.831 flat angles P-C4'-P energy: -31.998 tors. eta vs tors. theta energy: -42.533 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 4 Temperature: 0.950000 Total energy: -714.577873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.577873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.377873 (E_RNA) where: Base-Base interactions energy: -400.315 where: short stacking energy: -149.312 Base-Backbone interact. energy: 5.444 local terms energy: -195.507026 where: bonds (distance) C4'-P energy: -40.046 bonds (distance) P-C4' energy: -47.424 flat angles C4'-P-C4' energy: -34.613 flat angles P-C4'-P energy: -29.445 tors. eta vs tors. theta energy: -43.979 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 4 Temperature: 1.000000 Total energy: -715.769053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.769053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.569053 (E_RNA) where: Base-Base interactions energy: -398.705 where: short stacking energy: -148.561 Base-Backbone interact. energy: 4.951 local terms energy: -197.815253 where: bonds (distance) C4'-P energy: -40.054 bonds (distance) P-C4' energy: -47.921 flat angles C4'-P-C4' energy: -34.731 flat angles P-C4'-P energy: -34.356 tors. eta vs tors. theta energy: -40.753 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 4 Temperature: 1.050000 Total energy: -705.617492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.617492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.417492 (E_RNA) where: Base-Base interactions energy: -390.327 where: short stacking energy: -147.692 Base-Backbone interact. energy: 5.420 local terms energy: -196.510618 where: bonds (distance) C4'-P energy: -40.356 bonds (distance) P-C4' energy: -47.921 flat angles C4'-P-C4' energy: -36.706 flat angles P-C4'-P energy: -28.821 tors. eta vs tors. theta energy: -42.706 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 4 Temperature: 1.100000 Total energy: -708.824287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.824287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.624287 (E_RNA) where: Base-Base interactions energy: -393.248 where: short stacking energy: -152.771 Base-Backbone interact. energy: 6.250 local terms energy: -197.626358 where: bonds (distance) C4'-P energy: -38.953 bonds (distance) P-C4' energy: -46.649 flat angles C4'-P-C4' energy: -36.513 flat angles P-C4'-P energy: -33.994 tors. eta vs tors. theta energy: -41.517 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 4 Temperature: 1.150000 Total energy: -711.740522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.740522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.540522 (E_RNA) where: Base-Base interactions energy: -396.884 where: short stacking energy: -155.811 Base-Backbone interact. energy: 5.413 local terms energy: -196.069465 where: bonds (distance) C4'-P energy: -38.154 bonds (distance) P-C4' energy: -47.474 flat angles C4'-P-C4' energy: -33.366 flat angles P-C4'-P energy: -33.638 tors. eta vs tors. theta energy: -43.437 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 4 Temperature: 1.200000 Total energy: -702.694557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.694557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.494557 (E_RNA) where: Base-Base interactions energy: -388.736 where: short stacking energy: -149.233 Base-Backbone interact. energy: 6.574 local terms energy: -196.333160 where: bonds (distance) C4'-P energy: -38.038 bonds (distance) P-C4' energy: -47.424 flat angles C4'-P-C4' energy: -35.087 flat angles P-C4'-P energy: -33.110 tors. eta vs tors. theta energy: -42.673 Dist. restrs. and SS energy: -124.200 (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: 6 ===================================== Write number: 4 Temperature: 1.250000 Total energy: -704.784930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.784930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.584930 (E_RNA) where: Base-Base interactions energy: -390.337 where: short stacking energy: -141.998 Base-Backbone interact. energy: 5.042 local terms energy: -195.290605 where: bonds (distance) C4'-P energy: -39.147 bonds (distance) P-C4' energy: -47.492 flat angles C4'-P-C4' energy: -35.488 flat angles P-C4'-P energy: -33.117 tors. eta vs tors. theta energy: -40.046 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 4 Temperature: 1.300000 Total energy: -709.341301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.341301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.141301 (E_RNA) where: Base-Base interactions energy: -393.369 where: short stacking energy: -152.671 Base-Backbone interact. energy: 5.366 local terms energy: -197.138326 where: bonds (distance) C4'-P energy: -39.131 bonds (distance) P-C4' energy: -46.790 flat angles C4'-P-C4' energy: -37.343 flat angles P-C4'-P energy: -30.647 tors. eta vs tors. theta energy: -43.227 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 4 Temperature: 1.350000 Total energy: -702.650153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.650153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.450153 (E_RNA) where: Base-Base interactions energy: -388.288 where: short stacking energy: -143.842 Base-Backbone interact. energy: 6.980 local terms energy: -197.141979 where: bonds (distance) C4'-P energy: -39.529 bonds (distance) P-C4' energy: -47.950 flat angles C4'-P-C4' energy: -35.050 flat angles P-C4'-P energy: -33.163 tors. eta vs tors. theta energy: -41.450 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 5 Temperature: 0.900000 Total energy: -718.055032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.055032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.855032 (E_RNA) where: Base-Base interactions energy: -404.076 where: short stacking energy: -148.617 Base-Backbone interact. energy: 5.305 local terms energy: -195.083508 where: bonds (distance) C4'-P energy: -40.063 bonds (distance) P-C4' energy: -47.407 flat angles C4'-P-C4' energy: -35.724 flat angles P-C4'-P energy: -28.645 tors. eta vs tors. theta energy: -43.245 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 5 Temperature: 0.950000 Total energy: -715.923220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.923220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.723220 (E_RNA) where: Base-Base interactions energy: -399.179 where: short stacking energy: -150.453 Base-Backbone interact. energy: 5.397 local terms energy: -197.940953 where: bonds (distance) C4'-P energy: -39.637 bonds (distance) P-C4' energy: -45.695 flat angles C4'-P-C4' energy: -35.290 flat angles P-C4'-P energy: -34.534 tors. eta vs tors. theta energy: -42.786 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 5 Temperature: 1.000000 Total energy: -715.478217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.478217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.278217 (E_RNA) where: Base-Base interactions energy: -399.441 where: short stacking energy: -156.212 Base-Backbone interact. energy: 7.905 local terms energy: -199.742547 where: bonds (distance) C4'-P energy: -38.514 bonds (distance) P-C4' energy: -47.921 flat angles C4'-P-C4' energy: -36.896 flat angles P-C4'-P energy: -33.708 tors. eta vs tors. theta energy: -42.703 Dist. restrs. and SS energy: -124.200 (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: 7 ===================================== Write number: 5 Temperature: 1.050000 Total energy: -714.631176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.631176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.431176 (E_RNA) where: Base-Base interactions energy: -397.740 where: short stacking energy: -153.581 Base-Backbone interact. energy: 4.782 local terms energy: -197.473363 where: bonds (distance) C4'-P energy: -40.249 bonds (distance) P-C4' energy: -47.256 flat angles C4'-P-C4' energy: -36.537 flat angles P-C4'-P energy: -31.612 tors. eta vs tors. theta energy: -41.820 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 5 Temperature: 1.100000 Total energy: -703.607580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.607580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.407580 (E_RNA) where: Base-Base interactions energy: -388.931 where: short stacking energy: -152.564 Base-Backbone interact. energy: 5.392 local terms energy: -195.867942 where: bonds (distance) C4'-P energy: -37.935 bonds (distance) P-C4' energy: -46.611 flat angles C4'-P-C4' energy: -34.941 flat angles P-C4'-P energy: -33.294 tors. eta vs tors. theta energy: -43.088 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 5 Temperature: 1.150000 Total energy: -718.047501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.047501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.847501 (E_RNA) where: Base-Base interactions energy: -400.945 where: short stacking energy: -150.078 Base-Backbone interact. energy: 5.379 local terms energy: -198.281812 where: bonds (distance) C4'-P energy: -38.697 bonds (distance) P-C4' energy: -48.182 flat angles C4'-P-C4' energy: -36.318 flat angles P-C4'-P energy: -31.971 tors. eta vs tors. theta energy: -43.113 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 5 Temperature: 1.200000 Total energy: -710.633673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.633673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.433673 (E_RNA) where: Base-Base interactions energy: -401.062 where: short stacking energy: -144.772 Base-Backbone interact. energy: 5.231 local terms energy: -190.602649 where: bonds (distance) C4'-P energy: -39.082 bonds (distance) P-C4' energy: -46.412 flat angles C4'-P-C4' energy: -29.342 flat angles P-C4'-P energy: -32.987 tors. eta vs tors. theta energy: -42.780 Dist. restrs. and SS energy: -124.200 (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: 5 Temperature: 1.250000 Total energy: -710.679780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.679780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.479780 (E_RNA) where: Base-Base interactions energy: -397.149 where: short stacking energy: -154.545 Base-Backbone interact. energy: 5.304 local terms energy: -194.634890 where: bonds (distance) C4'-P energy: -38.721 bonds (distance) P-C4' energy: -47.400 flat angles C4'-P-C4' energy: -36.813 flat angles P-C4'-P energy: -30.091 tors. eta vs tors. theta energy: -41.609 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 5 Temperature: 1.300000 Total energy: -708.169988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.169988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.969988 (E_RNA) where: Base-Base interactions energy: -391.830 where: short stacking energy: -151.266 Base-Backbone interact. energy: 5.598 local terms energy: -197.738272 where: bonds (distance) C4'-P energy: -38.730 bonds (distance) P-C4' energy: -46.185 flat angles C4'-P-C4' energy: -35.950 flat angles P-C4'-P energy: -33.752 tors. eta vs tors. theta energy: -43.122 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 5 Temperature: 1.350000 Total energy: -709.020277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.020277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.820277 (E_RNA) where: Base-Base interactions energy: -392.424 where: short stacking energy: -153.576 Base-Backbone interact. energy: 4.991 local terms energy: -197.386782 where: bonds (distance) C4'-P energy: -39.495 bonds (distance) P-C4' energy: -47.492 flat angles C4'-P-C4' energy: -34.091 flat angles P-C4'-P energy: -33.100 tors. eta vs tors. theta energy: -43.208 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 6 Temperature: 0.900000 Total energy: -716.331461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.331461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.131461 (E_RNA) where: Base-Base interactions energy: -400.069 where: short stacking energy: -149.446 Base-Backbone interact. energy: 5.383 local terms energy: -197.445276 where: bonds (distance) C4'-P energy: -38.216 bonds (distance) P-C4' energy: -47.921 flat angles C4'-P-C4' energy: -34.651 flat angles P-C4'-P energy: -33.400 tors. eta vs tors. theta energy: -43.256 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 6 Temperature: 0.950000 Total energy: -715.473149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.473149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.273149 (E_RNA) where: Base-Base interactions energy: -398.168 where: short stacking energy: -154.396 Base-Backbone interact. energy: 5.311 local terms energy: -198.416147 where: bonds (distance) C4'-P energy: -36.526 bonds (distance) P-C4' energy: -47.950 flat angles C4'-P-C4' energy: -36.586 flat angles P-C4'-P energy: -34.443 tors. eta vs tors. theta energy: -42.910 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 6 Temperature: 1.000000 Total energy: -714.526847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.526847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.326847 (E_RNA) where: Base-Base interactions energy: -399.202 where: short stacking energy: -153.525 Base-Backbone interact. energy: 5.324 local terms energy: -196.448792 where: bonds (distance) C4'-P energy: -39.475 bonds (distance) P-C4' energy: -47.689 flat angles C4'-P-C4' energy: -35.685 flat angles P-C4'-P energy: -31.285 tors. eta vs tors. theta energy: -42.316 Dist. restrs. and SS energy: -124.200 (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: 1 ===================================== Write number: 6 Temperature: 1.050000 Total energy: -714.833633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.833633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.633633 (E_RNA) where: Base-Base interactions energy: -395.074 where: short stacking energy: -154.533 Base-Backbone interact. energy: 3.173 local terms energy: -198.733202 where: bonds (distance) C4'-P energy: -40.580 bonds (distance) P-C4' energy: -44.615 flat angles C4'-P-C4' energy: -36.358 flat angles P-C4'-P energy: -33.827 tors. eta vs tors. theta energy: -43.354 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 6 Temperature: 1.100000 Total energy: -713.298823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.298823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.098823 (E_RNA) where: Base-Base interactions energy: -397.264 where: short stacking energy: -152.706 Base-Backbone interact. energy: 5.344 local terms energy: -197.178441 where: bonds (distance) C4'-P energy: -39.044 bonds (distance) P-C4' energy: -47.915 flat angles C4'-P-C4' energy: -35.090 flat angles P-C4'-P energy: -32.501 tors. eta vs tors. theta energy: -42.628 Dist. restrs. and SS energy: -124.200 (S_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: -704.194742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.194742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.994742 (E_RNA) where: Base-Base interactions energy: -387.375 where: short stacking energy: -144.543 Base-Backbone interact. energy: 5.327 local terms energy: -197.947057 where: bonds (distance) C4'-P energy: -39.814 bonds (distance) P-C4' energy: -47.943 flat angles C4'-P-C4' energy: -35.291 flat angles P-C4'-P energy: -34.430 tors. eta vs tors. theta energy: -40.468 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 6 Temperature: 1.200000 Total energy: -706.441201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.441201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.241201 (E_RNA) where: Base-Base interactions energy: -391.765 where: short stacking energy: -145.396 Base-Backbone interact. energy: 5.251 local terms energy: -195.727165 where: bonds (distance) C4'-P energy: -39.839 bonds (distance) P-C4' energy: -48.172 flat angles C4'-P-C4' energy: -35.036 flat angles P-C4'-P energy: -30.644 tors. eta vs tors. theta energy: -42.036 Dist. restrs. and SS energy: -124.200 (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: 9 ===================================== Write number: 6 Temperature: 1.250000 Total energy: -713.183470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.183470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.983470 (E_RNA) where: Base-Base interactions energy: -395.676 where: short stacking energy: -153.500 Base-Backbone interact. energy: 4.125 local terms energy: -197.432772 where: bonds (distance) C4'-P energy: -39.363 bonds (distance) P-C4' energy: -47.238 flat angles C4'-P-C4' energy: -35.177 flat angles P-C4'-P energy: -32.737 tors. eta vs tors. theta energy: -42.918 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 6 Temperature: 1.300000 Total energy: -710.098216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.098216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.898216 (E_RNA) where: Base-Base interactions energy: -396.166 where: short stacking energy: -147.708 Base-Backbone interact. energy: 5.321 local terms energy: -195.053568 where: bonds (distance) C4'-P energy: -38.216 bonds (distance) P-C4' energy: -48.179 flat angles C4'-P-C4' energy: -35.439 flat angles P-C4'-P energy: -33.458 tors. eta vs tors. theta energy: -39.762 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 6 Temperature: 1.350000 Total energy: -702.110130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.110130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.910130 (E_RNA) where: Base-Base interactions energy: -386.613 where: short stacking energy: -150.681 Base-Backbone interact. energy: 5.439 local terms energy: -196.736089 where: bonds (distance) C4'-P energy: -40.232 bonds (distance) P-C4' energy: -44.885 flat angles C4'-P-C4' energy: -34.978 flat angles P-C4'-P energy: -34.042 tors. eta vs tors. theta energy: -42.599 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 7 Temperature: 0.900000 Total energy: -716.467212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.467212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.267212 (E_RNA) where: Base-Base interactions energy: -396.961 where: short stacking energy: -152.151 Base-Backbone interact. energy: 5.386 local terms energy: -200.692218 where: bonds (distance) C4'-P energy: -39.847 bonds (distance) P-C4' energy: -47.939 flat angles C4'-P-C4' energy: -36.886 flat angles P-C4'-P energy: -33.920 tors. eta vs tors. theta energy: -42.099 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 7 Temperature: 0.950000 Total energy: -714.479360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.479360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.279360 (E_RNA) where: Base-Base interactions energy: -397.911 where: short stacking energy: -149.515 Base-Backbone interact. energy: 5.411 local terms energy: -197.780048 where: bonds (distance) C4'-P energy: -39.209 bonds (distance) P-C4' energy: -47.689 flat angles C4'-P-C4' energy: -36.499 flat angles P-C4'-P energy: -29.597 tors. eta vs tors. theta energy: -44.787 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 7 Temperature: 1.000000 Total energy: -724.175501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.175501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.975501 (E_RNA) where: Base-Base interactions energy: -411.095 where: short stacking energy: -148.030 Base-Backbone interact. energy: 5.203 local terms energy: -194.082890 where: bonds (distance) C4'-P energy: -37.931 bonds (distance) P-C4' energy: -47.946 flat angles C4'-P-C4' energy: -34.567 flat angles P-C4'-P energy: -32.155 tors. eta vs tors. theta energy: -41.484 Dist. restrs. and SS energy: -124.200 (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: 4 ===================================== Write number: 7 Temperature: 1.050000 Total energy: -716.221555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.221555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.021555 (E_RNA) where: Base-Base interactions energy: -398.896 where: short stacking energy: -154.024 Base-Backbone interact. energy: 5.310 local terms energy: -198.435036 where: bonds (distance) C4'-P energy: -39.139 bonds (distance) P-C4' energy: -47.235 flat angles C4'-P-C4' energy: -36.429 flat angles P-C4'-P energy: -32.965 tors. eta vs tors. theta energy: -42.667 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 7 Temperature: 1.100000 Total energy: -715.709037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.709037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.509037 (E_RNA) where: Base-Base interactions energy: -397.700 where: short stacking energy: -149.396 Base-Backbone interact. energy: 5.414 local terms energy: -199.222876 where: bonds (distance) C4'-P energy: -40.046 bonds (distance) P-C4' energy: -47.918 flat angles C4'-P-C4' energy: -34.260 flat angles P-C4'-P energy: -32.708 tors. eta vs tors. theta energy: -44.291 Dist. restrs. and SS energy: -124.200 (S_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: -704.209036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.209036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.009036 (E_RNA) where: Base-Base interactions energy: -388.136 where: short stacking energy: -147.277 Base-Backbone interact. energy: 4.906 local terms energy: -196.778979 where: bonds (distance) C4'-P energy: -40.108 bonds (distance) P-C4' energy: -47.256 flat angles C4'-P-C4' energy: -36.360 flat angles P-C4'-P energy: -32.942 tors. eta vs tors. theta energy: -40.114 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 7 Temperature: 1.200000 Total energy: -709.029842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.029842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.829842 (E_RNA) where: Base-Base interactions energy: -395.949 where: short stacking energy: -154.061 Base-Backbone interact. energy: 5.359 local terms energy: -194.240430 where: bonds (distance) C4'-P energy: -37.951 bonds (distance) P-C4' energy: -44.553 flat angles C4'-P-C4' energy: -36.448 flat angles P-C4'-P energy: -33.593 tors. eta vs tors. theta energy: -41.694 Dist. restrs. and SS energy: -124.200 (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: 10 ===================================== Write number: 7 Temperature: 1.250000 Total energy: -702.126743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.126743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.926743 (E_RNA) where: Base-Base interactions energy: -390.899 where: short stacking energy: -137.959 Base-Backbone interact. energy: 5.474 local terms energy: -192.502265 where: bonds (distance) C4'-P energy: -40.108 bonds (distance) P-C4' energy: -46.618 flat angles C4'-P-C4' energy: -33.273 flat angles P-C4'-P energy: -33.978 tors. eta vs tors. theta energy: -38.526 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 7 Temperature: 1.300000 Total energy: -702.948732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.948732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.748732 (E_RNA) where: Base-Base interactions energy: -386.929 where: short stacking energy: -146.176 Base-Backbone interact. energy: 5.423 local terms energy: -197.242006 where: bonds (distance) C4'-P energy: -40.472 bonds (distance) P-C4' energy: -47.682 flat angles C4'-P-C4' energy: -34.957 flat angles P-C4'-P energy: -32.008 tors. eta vs tors. theta energy: -42.123 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 7 Temperature: 1.350000 Total energy: -702.214480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.214480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.014480 (E_RNA) where: Base-Base interactions energy: -391.565 where: short stacking energy: -149.135 Base-Backbone interact. energy: 6.106 local terms energy: -192.555377 where: bonds (distance) C4'-P energy: -37.016 bonds (distance) P-C4' energy: -47.710 flat angles C4'-P-C4' energy: -32.116 flat angles P-C4'-P energy: -33.470 tors. eta vs tors. theta energy: -42.243 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 8 Temperature: 0.900000 Total energy: -717.821029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.821029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.621029 (E_RNA) where: Base-Base interactions energy: -399.608 where: short stacking energy: -155.893 Base-Backbone interact. energy: 3.494 local terms energy: -197.507193 where: bonds (distance) C4'-P energy: -39.379 bonds (distance) P-C4' energy: -47.707 flat angles C4'-P-C4' energy: -36.444 flat angles P-C4'-P energy: -31.234 tors. eta vs tors. theta energy: -42.743 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 8 Temperature: 0.950000 Total energy: -705.030548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.030548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.830548 (E_RNA) where: Base-Base interactions energy: -388.434 where: short stacking energy: -150.970 Base-Backbone interact. energy: 5.395 local terms energy: -197.791504 where: bonds (distance) C4'-P energy: -39.602 bonds (distance) P-C4' energy: -47.713 flat angles C4'-P-C4' energy: -36.192 flat angles P-C4'-P energy: -32.890 tors. eta vs tors. theta energy: -41.394 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 8 Temperature: 1.000000 Total energy: -713.896731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.896731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.696731 (E_RNA) where: Base-Base interactions energy: -395.224 where: short stacking energy: -153.663 Base-Backbone interact. energy: 5.309 local terms energy: -199.782340 where: bonds (distance) C4'-P energy: -39.317 bonds (distance) P-C4' energy: -47.496 flat angles C4'-P-C4' energy: -35.717 flat angles P-C4'-P energy: -33.917 tors. eta vs tors. theta energy: -43.335 Dist. restrs. and SS energy: -124.200 (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: 3 ===================================== Write number: 8 Temperature: 1.050000 Total energy: -721.503979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.503979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.303979 (E_RNA) where: Base-Base interactions energy: -404.653 where: short stacking energy: -149.419 Base-Backbone interact. energy: 4.912 local terms energy: -197.562969 where: bonds (distance) C4'-P energy: -39.495 bonds (distance) P-C4' energy: -47.492 flat angles C4'-P-C4' energy: -36.082 flat angles P-C4'-P energy: -32.478 tors. eta vs tors. theta energy: -42.016 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 8 Temperature: 1.100000 Total energy: -714.421035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.421035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.221035 (E_RNA) where: Base-Base interactions energy: -394.087 where: short stacking energy: -149.346 Base-Backbone interact. energy: 5.311 local terms energy: -201.445065 where: bonds (distance) C4'-P energy: -40.224 bonds (distance) P-C4' energy: -47.928 flat angles C4'-P-C4' energy: -35.986 flat angles P-C4'-P energy: -34.569 tors. eta vs tors. theta energy: -42.738 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. 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: -708.166401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.166401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.966401 (E_RNA) where: Base-Base interactions energy: -392.372 where: short stacking energy: -147.714 Base-Backbone interact. energy: 5.400 local terms energy: -196.994309 where: bonds (distance) C4'-P energy: -37.852 bonds (distance) P-C4' energy: -46.998 flat angles C4'-P-C4' energy: -35.521 flat angles P-C4'-P energy: -32.695 tors. eta vs tors. theta energy: -43.929 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 8 Temperature: 1.200000 Total energy: -712.082670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.082670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.882670 (E_RNA) where: Base-Base interactions energy: -400.264 where: short stacking energy: -149.242 Base-Backbone interact. energy: 5.441 local terms energy: -193.060006 where: bonds (distance) C4'-P energy: -39.583 bonds (distance) P-C4' energy: -47.452 flat angles C4'-P-C4' energy: -36.344 flat angles P-C4'-P energy: -29.677 tors. eta vs tors. theta energy: -40.003 Dist. restrs. and SS energy: -124.200 (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: 2 ===================================== Write number: 8 Temperature: 1.250000 Total energy: -705.037483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.037483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.837483 (E_RNA) where: Base-Base interactions energy: -396.890 where: short stacking energy: -149.804 Base-Backbone interact. energy: 4.723 local terms energy: -188.670015 where: bonds (distance) C4'-P energy: -37.400 bonds (distance) P-C4' energy: -45.431 flat angles C4'-P-C4' energy: -33.729 flat angles P-C4'-P energy: -31.187 tors. eta vs tors. theta energy: -40.923 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 8 Temperature: 1.300000 Total energy: -698.915265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.915265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.715265 (E_RNA) where: Base-Base interactions energy: -384.843 where: short stacking energy: -149.673 Base-Backbone interact. energy: 7.183 local terms energy: -197.054802 where: bonds (distance) C4'-P energy: -38.957 bonds (distance) P-C4' energy: -47.220 flat angles C4'-P-C4' energy: -36.968 flat angles P-C4'-P energy: -32.825 tors. eta vs tors. theta energy: -41.084 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 8 Temperature: 1.350000 Total energy: -695.948915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.948915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.748915 (E_RNA) where: Base-Base interactions energy: -380.523 where: short stacking energy: -147.601 Base-Backbone interact. energy: 5.322 local terms energy: -196.548307 where: bonds (distance) C4'-P energy: -39.843 bonds (distance) P-C4' energy: -46.790 flat angles C4'-P-C4' energy: -37.026 flat angles P-C4'-P energy: -32.421 tors. eta vs tors. theta energy: -40.468 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 9 Temperature: 0.900000 Total energy: -717.158273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.158273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.958273 (E_RNA) where: Base-Base interactions energy: -399.353 where: short stacking energy: -156.751 Base-Backbone interact. energy: 5.462 local terms energy: -199.067597 where: bonds (distance) C4'-P energy: -40.240 bonds (distance) P-C4' energy: -47.946 flat angles C4'-P-C4' energy: -35.160 flat angles P-C4'-P energy: -33.041 tors. eta vs tors. theta energy: -42.679 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 9 Temperature: 0.950000 Total energy: -714.762271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.762271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.562271 (E_RNA) where: Base-Base interactions energy: -397.556 where: short stacking energy: -155.804 Base-Backbone interact. energy: 4.524 local terms energy: -197.530750 where: bonds (distance) C4'-P energy: -40.278 bonds (distance) P-C4' energy: -47.449 flat angles C4'-P-C4' energy: -35.412 flat angles P-C4'-P energy: -32.980 tors. eta vs tors. theta energy: -41.411 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 9 Temperature: 1.000000 Total energy: -712.411063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.411063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.211063 (E_RNA) where: Base-Base interactions energy: -397.498 where: short stacking energy: -146.304 Base-Backbone interact. energy: 5.297 local terms energy: -196.009583 where: bonds (distance) C4'-P energy: -38.250 bonds (distance) P-C4' energy: -46.869 flat angles C4'-P-C4' energy: -36.635 flat angles P-C4'-P energy: -32.568 tors. eta vs tors. theta energy: -41.688 Dist. restrs. and SS energy: -124.200 (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: 9 Temperature: 1.050000 Total energy: -717.430634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.430634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.230634 (E_RNA) where: Base-Base interactions energy: -398.019 where: short stacking energy: -156.349 Base-Backbone interact. energy: 5.404 local terms energy: -200.615602 where: bonds (distance) C4'-P energy: -39.839 bonds (distance) P-C4' energy: -47.664 flat angles C4'-P-C4' energy: -36.777 flat angles P-C4'-P energy: -34.250 tors. eta vs tors. theta energy: -42.086 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 9 Temperature: 1.100000 Total energy: -712.629503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.629503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.429503 (E_RNA) where: Base-Base interactions energy: -396.939 where: short stacking energy: -155.251 Base-Backbone interact. energy: 4.946 local terms energy: -196.436213 where: bonds (distance) C4'-P energy: -39.343 bonds (distance) P-C4' energy: -46.344 flat angles C4'-P-C4' energy: -35.808 flat angles P-C4'-P energy: -32.683 tors. eta vs tors. theta energy: -42.257 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 9 Temperature: 1.150000 Total energy: -711.186733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.186733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.986733 (E_RNA) where: Base-Base interactions energy: -396.800 where: short stacking energy: -153.170 Base-Backbone interact. energy: 5.908 local terms energy: -196.094689 where: bonds (distance) C4'-P energy: -39.877 bonds (distance) P-C4' energy: -47.231 flat angles C4'-P-C4' energy: -36.646 flat angles P-C4'-P energy: -30.843 tors. eta vs tors. theta energy: -41.497 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 9 Temperature: 1.200000 Total energy: -703.570249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.570249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.370249 (E_RNA) where: Base-Base interactions energy: -387.058 where: short stacking energy: -151.719 Base-Backbone interact. energy: 5.404 local terms energy: -197.715643 where: bonds (distance) C4'-P energy: -39.395 bonds (distance) P-C4' energy: -47.259 flat angles C4'-P-C4' energy: -35.818 flat angles P-C4'-P energy: -32.092 tors. eta vs tors. theta energy: -43.151 Dist. restrs. and SS energy: -124.200 (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: 6 ===================================== Write number: 9 Temperature: 1.250000 Total energy: -711.029494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.029494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.829494 (E_RNA) where: Base-Base interactions energy: -394.722 where: short stacking energy: -150.305 Base-Backbone interact. energy: 7.015 local terms energy: -199.122380 where: bonds (distance) C4'-P energy: -38.862 bonds (distance) P-C4' energy: -47.689 flat angles C4'-P-C4' energy: -36.322 flat angles P-C4'-P energy: -33.402 tors. eta vs tors. theta energy: -42.847 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 9 Temperature: 1.300000 Total energy: -710.474364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.474364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.274364 (E_RNA) where: Base-Base interactions energy: -395.709 where: short stacking energy: -141.212 Base-Backbone interact. energy: 5.452 local terms energy: -196.017490 where: bonds (distance) C4'-P energy: -39.040 bonds (distance) P-C4' energy: -48.176 flat angles C4'-P-C4' energy: -36.375 flat angles P-C4'-P energy: -31.921 tors. eta vs tors. theta energy: -40.506 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 9 Temperature: 1.350000 Total energy: -706.409395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.409395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.209395 (E_RNA) where: Base-Base interactions energy: -394.339 where: short stacking energy: -150.566 Base-Backbone interact. energy: 5.365 local terms energy: -193.235853 where: bonds (distance) C4'-P energy: -36.245 bonds (distance) P-C4' energy: -47.235 flat angles C4'-P-C4' energy: -35.847 flat angles P-C4'-P energy: -34.231 tors. eta vs tors. theta energy: -39.678 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 10 Temperature: 0.900000 Total energy: -716.595864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.595864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.395864 (E_RNA) where: Base-Base interactions energy: -396.859 where: short stacking energy: -152.043 Base-Backbone interact. energy: 5.298 local terms energy: -200.834706 where: bonds (distance) C4'-P energy: -39.529 bonds (distance) P-C4' energy: -47.939 flat angles C4'-P-C4' energy: -36.167 flat angles P-C4'-P energy: -34.217 tors. eta vs tors. theta energy: -42.983 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 10 Temperature: 0.950000 Total energy: -716.420989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.420989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.220989 (E_RNA) where: Base-Base interactions energy: -399.855 where: short stacking energy: -153.853 Base-Backbone interact. energy: 5.306 local terms energy: -197.672599 where: bonds (distance) C4'-P energy: -37.612 bonds (distance) P-C4' energy: -47.682 flat angles C4'-P-C4' energy: -36.462 flat angles P-C4'-P energy: -33.495 tors. eta vs tors. theta energy: -42.422 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 10 Temperature: 1.000000 Total energy: -712.810309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.810309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.610309 (E_RNA) where: Base-Base interactions energy: -395.727 where: short stacking energy: -145.388 Base-Backbone interact. energy: 5.266 local terms energy: -198.149542 where: bonds (distance) C4'-P energy: -38.395 bonds (distance) P-C4' energy: -47.136 flat angles C4'-P-C4' energy: -35.011 flat angles P-C4'-P energy: -35.166 tors. eta vs tors. theta energy: -42.443 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 10 Temperature: 1.050000 Total energy: -713.491373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.491373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.291373 (E_RNA) where: Base-Base interactions energy: -396.301 where: short stacking energy: -154.579 Base-Backbone interact. energy: 4.433 local terms energy: -197.423992 where: bonds (distance) C4'-P energy: -38.850 bonds (distance) P-C4' energy: -47.231 flat angles C4'-P-C4' energy: -35.947 flat angles P-C4'-P energy: -31.918 tors. eta vs tors. theta energy: -43.479 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 10 Temperature: 1.100000 Total energy: -703.116477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.116477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.916477 (E_RNA) where: Base-Base interactions energy: -390.097 where: short stacking energy: -146.646 Base-Backbone interact. energy: 5.418 local terms energy: -194.237958 where: bonds (distance) C4'-P energy: -39.893 bonds (distance) P-C4' energy: -47.191 flat angles C4'-P-C4' energy: -34.010 flat angles P-C4'-P energy: -33.472 tors. eta vs tors. theta energy: -39.671 Dist. restrs. and SS energy: -124.200 (S_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: -709.385825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.385825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.185825 (E_RNA) where: Base-Base interactions energy: -393.688 where: short stacking energy: -146.438 Base-Backbone interact. energy: 5.453 local terms energy: -196.950664 where: bonds (distance) C4'-P energy: -40.179 bonds (distance) P-C4' energy: -45.781 flat angles C4'-P-C4' energy: -35.003 flat angles P-C4'-P energy: -32.954 tors. eta vs tors. theta energy: -43.035 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 10 Temperature: 1.200000 Total energy: -706.310905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.310905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.110905 (E_RNA) where: Base-Base interactions energy: -390.481 where: short stacking energy: -145.423 Base-Backbone interact. energy: 5.426 local terms energy: -197.055319 where: bonds (distance) C4'-P energy: -38.250 bonds (distance) P-C4' energy: -47.946 flat angles C4'-P-C4' energy: -34.248 flat angles P-C4'-P energy: -34.578 tors. eta vs tors. theta energy: -42.033 Dist. restrs. and SS energy: -124.200 (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: 10 ===================================== Write number: 10 Temperature: 1.250000 Total energy: -710.141984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.141984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.941984 (E_RNA) where: Base-Base interactions energy: -395.701 where: short stacking energy: -146.600 Base-Backbone interact. energy: 5.413 local terms energy: -195.653416 where: bonds (distance) C4'-P energy: -40.232 bonds (distance) P-C4' energy: -47.660 flat angles C4'-P-C4' energy: -34.970 flat angles P-C4'-P energy: -32.178 tors. eta vs tors. theta energy: -40.613 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 10 Temperature: 1.300000 Total energy: -711.864507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.864507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.664507 (E_RNA) where: Base-Base interactions energy: -396.022 where: short stacking energy: -155.578 Base-Backbone interact. energy: 4.213 local terms energy: -195.855558 where: bonds (distance) C4'-P energy: -37.301 bonds (distance) P-C4' energy: -46.639 flat angles C4'-P-C4' energy: -36.548 flat angles P-C4'-P energy: -32.393 tors. eta vs tors. theta energy: -42.973 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 10 Temperature: 1.350000 Total energy: -697.457042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.457042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.257042 (E_RNA) where: Base-Base interactions energy: -388.036 where: short stacking energy: -141.578 Base-Backbone interact. energy: 5.856 local terms energy: -191.077455 where: bonds (distance) C4'-P energy: -39.379 bonds (distance) P-C4' energy: -46.388 flat angles C4'-P-C4' energy: -31.973 flat angles P-C4'-P energy: -33.291 tors. eta vs tors. theta energy: -40.046 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 11 Temperature: 0.900000 Total energy: -719.254686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.254686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.054686 (E_RNA) where: Base-Base interactions energy: -404.356 where: short stacking energy: -155.766 Base-Backbone interact. energy: 5.465 local terms energy: -196.163983 where: bonds (distance) C4'-P energy: -38.366 bonds (distance) P-C4' energy: -47.499 flat angles C4'-P-C4' energy: -35.819 flat angles P-C4'-P energy: -33.125 tors. eta vs tors. theta energy: -41.356 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 11 Temperature: 0.950000 Total energy: -713.893328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.893328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.693328 (E_RNA) where: Base-Base interactions energy: -396.428 where: short stacking energy: -148.107 Base-Backbone interact. energy: 4.992 local terms energy: -198.256464 where: bonds (distance) C4'-P energy: -40.046 bonds (distance) P-C4' energy: -46.973 flat angles C4'-P-C4' energy: -35.466 flat angles P-C4'-P energy: -32.484 tors. eta vs tors. theta energy: -43.287 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 11 Temperature: 1.000000 Total energy: -711.476235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.476235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.276235 (E_RNA) where: Base-Base interactions energy: -395.012 where: short stacking energy: -154.074 Base-Backbone interact. energy: 5.673 local terms energy: -197.937392 where: bonds (distance) C4'-P energy: -38.862 bonds (distance) P-C4' energy: -47.657 flat angles C4'-P-C4' energy: -34.961 flat angles P-C4'-P energy: -34.066 tors. eta vs tors. theta energy: -42.392 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 11 Temperature: 1.050000 Total energy: -716.484340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.484340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.284340 (E_RNA) where: Base-Base interactions energy: -404.039 where: short stacking energy: -147.233 Base-Backbone interact. energy: 5.344 local terms energy: -193.589730 where: bonds (distance) C4'-P energy: -39.015 bonds (distance) P-C4' energy: -46.931 flat angles C4'-P-C4' energy: -34.828 flat angles P-C4'-P energy: -31.069 tors. eta vs tors. theta energy: -41.746 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 11 Temperature: 1.100000 Total energy: -707.874494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.874494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.674494 (E_RNA) where: Base-Base interactions energy: -393.617 where: short stacking energy: -144.161 Base-Backbone interact. energy: 5.206 local terms energy: -195.263739 where: bonds (distance) C4'-P energy: -38.766 bonds (distance) P-C4' energy: -47.449 flat angles C4'-P-C4' energy: -36.583 flat angles P-C4'-P energy: -29.848 tors. eta vs tors. theta energy: -42.618 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. 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: -704.336704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.336704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.136704 (E_RNA) where: Base-Base interactions energy: -399.049 where: short stacking energy: -143.219 Base-Backbone interact. energy: 6.728 local terms energy: -187.815729 where: bonds (distance) C4'-P energy: -39.645 bonds (distance) P-C4' energy: -48.182 flat angles C4'-P-C4' energy: -29.755 flat angles P-C4'-P energy: -31.539 tors. eta vs tors. theta energy: -38.694 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 11 Temperature: 1.200000 Total energy: -706.289537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.289537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.089537 (E_RNA) where: Base-Base interactions energy: -391.311 where: short stacking energy: -145.122 Base-Backbone interact. energy: 5.295 local terms energy: -196.073542 where: bonds (distance) C4'-P energy: -37.434 bonds (distance) P-C4' energy: -47.943 flat angles C4'-P-C4' energy: -35.649 flat angles P-C4'-P energy: -32.688 tors. eta vs tors. theta energy: -42.360 Dist. restrs. and SS energy: -124.200 (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: 9 ===================================== Write number: 11 Temperature: 1.250000 Total energy: -698.708507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.708507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.508507 (E_RNA) where: Base-Base interactions energy: -385.890 where: short stacking energy: -148.933 Base-Backbone interact. energy: 5.474 local terms energy: -194.092464 where: bonds (distance) C4'-P energy: -39.131 bonds (distance) P-C4' energy: -47.946 flat angles C4'-P-C4' energy: -35.605 flat angles P-C4'-P energy: -33.893 tors. eta vs tors. theta energy: -37.518 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 11 Temperature: 1.300000 Total energy: -697.153268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.153268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.953268 (E_RNA) where: Base-Base interactions energy: -384.761 where: short stacking energy: -143.214 Base-Backbone interact. energy: 5.219 local terms energy: -193.411283 where: bonds (distance) C4'-P energy: -39.661 bonds (distance) P-C4' energy: -46.805 flat angles C4'-P-C4' energy: -33.370 flat angles P-C4'-P energy: -33.931 tors. eta vs tors. theta energy: -39.643 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 11 Temperature: 1.350000 Total energy: -702.445191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.445191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.245191 (E_RNA) where: Base-Base interactions energy: -390.550 where: short stacking energy: -147.994 Base-Backbone interact. energy: 5.317 local terms energy: -193.011706 where: bonds (distance) C4'-P energy: -36.589 bonds (distance) P-C4' energy: -47.921 flat angles C4'-P-C4' energy: -33.533 flat angles P-C4'-P energy: -33.322 tors. eta vs tors. theta energy: -41.646 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 12 Temperature: 0.900000 Total energy: -715.127804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.127804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.927804 (E_RNA) where: Base-Base interactions energy: -402.842 where: short stacking energy: -148.560 Base-Backbone interact. energy: 5.672 local terms energy: -193.757043 where: bonds (distance) C4'-P energy: -38.039 bonds (distance) P-C4' energy: -47.220 flat angles C4'-P-C4' energy: -35.011 flat angles P-C4'-P energy: -30.678 tors. eta vs tors. theta energy: -42.810 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 12 Temperature: 0.950000 Total energy: -716.278564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.278564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.078564 (E_RNA) where: Base-Base interactions energy: -397.737 where: short stacking energy: -155.920 Base-Backbone interact. energy: 4.615 local terms energy: -198.956344 where: bonds (distance) C4'-P energy: -38.651 bonds (distance) P-C4' energy: -47.259 flat angles C4'-P-C4' energy: -35.997 flat angles P-C4'-P energy: -33.642 tors. eta vs tors. theta energy: -43.408 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 12 Temperature: 1.000000 Total energy: -713.072133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.072133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.872133 (E_RNA) where: Base-Base interactions energy: -396.817 where: short stacking energy: -149.615 Base-Backbone interact. energy: 5.424 local terms energy: -197.479064 where: bonds (distance) C4'-P energy: -40.240 bonds (distance) P-C4' energy: -47.235 flat angles C4'-P-C4' energy: -36.607 flat angles P-C4'-P energy: -30.353 tors. eta vs tors. theta energy: -43.044 Dist. restrs. and SS energy: -124.200 (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: 7 ===================================== Write number: 12 Temperature: 1.050000 Total energy: -710.519370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.519370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.319370 (E_RNA) where: Base-Base interactions energy: -394.411 where: short stacking energy: -151.923 Base-Backbone interact. energy: 5.326 local terms energy: -197.234067 where: bonds (distance) C4'-P energy: -39.085 bonds (distance) P-C4' energy: -47.685 flat angles C4'-P-C4' energy: -35.799 flat angles P-C4'-P energy: -32.975 tors. eta vs tors. theta energy: -41.689 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 12 Temperature: 1.100000 Total energy: -712.130135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.130135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.930135 (E_RNA) where: Base-Base interactions energy: -398.404 where: short stacking energy: -146.869 Base-Backbone interact. energy: 5.244 local terms energy: -194.770061 where: bonds (distance) C4'-P energy: -39.537 bonds (distance) P-C4' energy: -46.195 flat angles C4'-P-C4' energy: -35.131 flat angles P-C4'-P energy: -33.641 tors. eta vs tors. theta energy: -40.265 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 12 Temperature: 1.150000 Total energy: -705.661813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.661813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.461813 (E_RNA) where: Base-Base interactions energy: -392.356 where: short stacking energy: -148.516 Base-Backbone interact. energy: 6.202 local terms energy: -195.307838 where: bonds (distance) C4'-P energy: -38.626 bonds (distance) P-C4' energy: -47.492 flat angles C4'-P-C4' energy: -35.029 flat angles P-C4'-P energy: -31.044 tors. eta vs tors. theta energy: -43.116 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 12 Temperature: 1.200000 Total energy: -704.417770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.417770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.217770 (E_RNA) where: Base-Base interactions energy: -388.524 where: short stacking energy: -149.434 Base-Backbone interact. energy: 5.452 local terms energy: -197.145374 where: bonds (distance) C4'-P energy: -40.464 bonds (distance) P-C4' energy: -48.176 flat angles C4'-P-C4' energy: -33.927 flat angles P-C4'-P energy: -34.133 tors. eta vs tors. theta energy: -40.446 Dist. restrs. and SS energy: -124.200 (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: 3 ===================================== Write number: 12 Temperature: 1.250000 Total energy: -701.809659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.809659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.609659 (E_RNA) where: Base-Base interactions energy: -392.267 where: short stacking energy: -138.638 Base-Backbone interact. energy: 6.654 local terms energy: -191.996865 where: bonds (distance) C4'-P energy: -39.876 bonds (distance) P-C4' energy: -47.136 flat angles C4'-P-C4' energy: -34.092 flat angles P-C4'-P energy: -34.278 tors. eta vs tors. theta energy: -36.615 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 12 Temperature: 1.300000 Total energy: -697.104031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.104031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.904031 (E_RNA) where: Base-Base interactions energy: -383.743 where: short stacking energy: -139.286 Base-Backbone interact. energy: 5.310 local terms energy: -194.471342 where: bonds (distance) C4'-P energy: -39.583 bonds (distance) P-C4' energy: -47.027 flat angles C4'-P-C4' energy: -37.165 flat angles P-C4'-P energy: -31.857 tors. eta vs tors. theta energy: -38.840 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 12 Temperature: 1.350000 Total energy: -697.490317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.490317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.290317 (E_RNA) where: Base-Base interactions energy: -387.474 where: short stacking energy: -143.237 Base-Backbone interact. energy: 5.405 local terms energy: -191.221017 where: bonds (distance) C4'-P energy: -39.031 bonds (distance) P-C4' energy: -46.149 flat angles C4'-P-C4' energy: -36.538 flat angles P-C4'-P energy: -28.446 tors. eta vs tors. theta energy: -41.056 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 13 Temperature: 0.900000 Total energy: -715.778212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.778212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.578212 (E_RNA) where: Base-Base interactions energy: -400.044 where: short stacking energy: -154.896 Base-Backbone interact. energy: 5.341 local terms energy: -196.875303 where: bonds (distance) C4'-P energy: -39.077 bonds (distance) P-C4' energy: -47.943 flat angles C4'-P-C4' energy: -36.686 flat angles P-C4'-P energy: -32.180 tors. eta vs tors. theta energy: -40.989 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 13 Temperature: 0.950000 Total energy: -716.028211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.028211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.828211 (E_RNA) where: Base-Base interactions energy: -398.207 where: short stacking energy: -152.597 Base-Backbone interact. energy: 4.832 local terms energy: -198.453080 where: bonds (distance) C4'-P energy: -40.054 bonds (distance) P-C4' energy: -47.403 flat angles C4'-P-C4' energy: -32.242 flat angles P-C4'-P energy: -35.271 tors. eta vs tors. theta energy: -43.482 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 13 Temperature: 1.000000 Total energy: -720.593146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.593146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.393146 (E_RNA) where: Base-Base interactions energy: -402.465 where: short stacking energy: -155.612 Base-Backbone interact. energy: 5.331 local terms energy: -199.259930 where: bonds (distance) C4'-P energy: -40.133 bonds (distance) P-C4' energy: -47.496 flat angles C4'-P-C4' energy: -35.976 flat angles P-C4'-P energy: -32.470 tors. eta vs tors. theta energy: -43.186 Dist. restrs. and SS energy: -124.200 (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: 6 ===================================== Write number: 13 Temperature: 1.050000 Total energy: -715.972125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.972125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.772125 (E_RNA) where: Base-Base interactions energy: -400.848 where: short stacking energy: -153.252 Base-Backbone interact. energy: 5.467 local terms energy: -196.391604 where: bonds (distance) C4'-P energy: -40.054 bonds (distance) P-C4' energy: -47.496 flat angles C4'-P-C4' energy: -34.984 flat angles P-C4'-P energy: -32.390 tors. eta vs tors. theta energy: -41.467 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 13 Temperature: 1.100000 Total energy: -714.047993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.047993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.847993 (E_RNA) where: Base-Base interactions energy: -398.813 where: short stacking energy: -153.151 Base-Backbone interact. energy: 5.349 local terms energy: -196.384124 where: bonds (distance) C4'-P energy: -37.124 bonds (distance) P-C4' energy: -47.943 flat angles C4'-P-C4' energy: -35.690 flat angles P-C4'-P energy: -32.804 tors. eta vs tors. theta energy: -42.824 Dist. restrs. and SS energy: -124.200 (S_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: 13 Temperature: 1.150000 Total energy: -709.741055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.741055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.541055 (E_RNA) where: Base-Base interactions energy: -396.566 where: short stacking energy: -151.008 Base-Backbone interact. energy: 5.404 local terms energy: -194.378784 where: bonds (distance) C4'-P energy: -39.815 bonds (distance) P-C4' energy: -46.353 flat angles C4'-P-C4' energy: -35.904 flat angles P-C4'-P energy: -30.697 tors. eta vs tors. theta energy: -41.609 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 13 Temperature: 1.200000 Total energy: -702.828272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.828272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.628272 (E_RNA) where: Base-Base interactions energy: -387.941 where: short stacking energy: -146.789 Base-Backbone interact. energy: 5.331 local terms energy: -196.017325 where: bonds (distance) C4'-P energy: -40.348 bonds (distance) P-C4' energy: -46.928 flat angles C4'-P-C4' energy: -35.986 flat angles P-C4'-P energy: -32.631 tors. eta vs tors. theta energy: -40.125 Dist. restrs. and SS energy: -124.200 (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: 2 ===================================== Write number: 13 Temperature: 1.250000 Total energy: -702.058265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.058265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.858265 (E_RNA) where: Base-Base interactions energy: -389.011 where: short stacking energy: -153.493 Base-Backbone interact. energy: 5.570 local terms energy: -194.417235 where: bonds (distance) C4'-P energy: -39.395 bonds (distance) P-C4' energy: -46.621 flat angles C4'-P-C4' energy: -33.851 flat angles P-C4'-P energy: -31.772 tors. eta vs tors. theta energy: -42.778 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 13 Temperature: 1.300000 Total energy: -697.077048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.077048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.877048 (E_RNA) where: Base-Base interactions energy: -383.241 where: short stacking energy: -139.441 Base-Backbone interact. energy: 5.305 local terms energy: -194.941089 where: bonds (distance) C4'-P energy: -39.077 bonds (distance) P-C4' energy: -47.939 flat angles C4'-P-C4' energy: -33.061 flat angles P-C4'-P energy: -34.122 tors. eta vs tors. theta energy: -40.741 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 13 Temperature: 1.350000 Total energy: -698.042392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.042392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.842392 (E_RNA) where: Base-Base interactions energy: -384.376 where: short stacking energy: -144.403 Base-Backbone interact. energy: 5.073 local terms energy: -194.539626 where: bonds (distance) C4'-P energy: -39.036 bonds (distance) P-C4' energy: -47.456 flat angles C4'-P-C4' energy: -34.728 flat angles P-C4'-P energy: -33.617 tors. eta vs tors. theta energy: -39.703 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 14 Temperature: 0.900000 Total energy: -719.328897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.328897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.128897 (E_RNA) where: Base-Base interactions energy: -401.005 where: short stacking energy: -157.150 Base-Backbone interact. energy: 4.407 local terms energy: -198.530676 where: bonds (distance) C4'-P energy: -39.521 bonds (distance) P-C4' energy: -47.713 flat angles C4'-P-C4' energy: -35.445 flat angles P-C4'-P energy: -32.779 tors. eta vs tors. theta energy: -43.073 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 14 Temperature: 0.950000 Total energy: -715.378105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.378105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.178105 (E_RNA) where: Base-Base interactions energy: -394.373 where: short stacking energy: -156.298 Base-Backbone interact. energy: 4.377 local terms energy: -201.182420 where: bonds (distance) C4'-P energy: -39.529 bonds (distance) P-C4' energy: -47.393 flat angles C4'-P-C4' energy: -35.780 flat angles P-C4'-P energy: -34.679 tors. eta vs tors. theta energy: -43.801 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 14 Temperature: 1.000000 Total energy: -714.842161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.842161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.642161 (E_RNA) where: Base-Base interactions energy: -400.918 where: short stacking energy: -154.925 Base-Backbone interact. energy: 5.451 local terms energy: -195.174469 where: bonds (distance) C4'-P energy: -38.013 bonds (distance) P-C4' energy: -47.713 flat angles C4'-P-C4' energy: -33.605 flat angles P-C4'-P energy: -32.440 tors. eta vs tors. theta energy: -43.403 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 14 Temperature: 1.050000 Total energy: -712.459350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.459350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.259350 (E_RNA) where: Base-Base interactions energy: -392.690 where: short stacking energy: -151.153 Base-Backbone interact. energy: 3.502 local terms energy: -199.071328 where: bonds (distance) C4'-P energy: -40.356 bonds (distance) P-C4' energy: -47.002 flat angles C4'-P-C4' energy: -36.033 flat angles P-C4'-P energy: -33.823 tors. eta vs tors. theta energy: -41.857 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 14 Temperature: 1.100000 Total energy: -707.993158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.993158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.793158 (E_RNA) where: Base-Base interactions energy: -391.755 where: short stacking energy: -147.604 Base-Backbone interact. energy: 5.330 local terms energy: -197.368818 where: bonds (distance) C4'-P energy: -39.222 bonds (distance) P-C4' energy: -47.428 flat angles C4'-P-C4' energy: -34.983 flat angles P-C4'-P energy: -33.576 tors. eta vs tors. theta energy: -42.160 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 14 Temperature: 1.150000 Total energy: -704.220901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.220901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.020901 (E_RNA) where: Base-Base interactions energy: -387.811 where: short stacking energy: -151.245 Base-Backbone interact. energy: 5.332 local terms energy: -197.541574 where: bonds (distance) C4'-P energy: -36.734 bonds (distance) P-C4' energy: -47.946 flat angles C4'-P-C4' energy: -36.144 flat angles P-C4'-P energy: -34.386 tors. eta vs tors. theta energy: -42.331 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 14 Temperature: 1.200000 Total energy: -702.940682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.940682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.740682 (E_RNA) where: Base-Base interactions energy: -395.033 where: short stacking energy: -147.352 Base-Backbone interact. energy: 5.341 local terms energy: -189.048866 where: bonds (distance) C4'-P energy: -36.643 bonds (distance) P-C4' energy: -47.660 flat angles C4'-P-C4' energy: -33.774 flat angles P-C4'-P energy: -31.051 tors. eta vs tors. theta energy: -39.921 Dist. restrs. and SS energy: -124.200 (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: 1 ===================================== Write number: 14 Temperature: 1.250000 Total energy: -697.551193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.551193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.351193 (E_RNA) where: Base-Base interactions energy: -389.617 where: short stacking energy: -137.717 Base-Backbone interact. energy: 5.469 local terms energy: -189.203308 where: bonds (distance) C4'-P energy: -37.669 bonds (distance) P-C4' energy: -47.474 flat angles C4'-P-C4' energy: -34.242 flat angles P-C4'-P energy: -31.686 tors. eta vs tors. theta energy: -38.133 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 14 Temperature: 1.300000 Total energy: -702.700540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.700540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.500540 (E_RNA) where: Base-Base interactions energy: -390.434 where: short stacking energy: -152.349 Base-Backbone interact. energy: 5.429 local terms energy: -193.494872 where: bonds (distance) C4'-P energy: -36.991 bonds (distance) P-C4' energy: -46.157 flat angles C4'-P-C4' energy: -36.444 flat angles P-C4'-P energy: -32.329 tors. eta vs tors. theta energy: -41.573 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 14 Temperature: 1.350000 Total energy: -692.882200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.882200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.682200 (E_RNA) where: Base-Base interactions energy: -383.090 where: short stacking energy: -140.915 Base-Backbone interact. energy: 5.108 local terms energy: -190.700414 where: bonds (distance) C4'-P energy: -39.761 bonds (distance) P-C4' energy: -46.170 flat angles C4'-P-C4' energy: -35.382 flat angles P-C4'-P energy: -32.197 tors. eta vs tors. theta energy: -37.191 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 15 Temperature: 0.900000 Total energy: -719.412561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.412561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.212561 (E_RNA) where: Base-Base interactions energy: -405.377 where: short stacking energy: -155.469 Base-Backbone interact. energy: 5.457 local terms energy: -195.292149 where: bonds (distance) C4'-P energy: -39.405 bonds (distance) P-C4' energy: -47.492 flat angles C4'-P-C4' energy: -36.114 flat angles P-C4'-P energy: -31.516 tors. eta vs tors. theta energy: -40.766 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 15 Temperature: 0.950000 Total energy: -714.140802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.140802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.940802 (E_RNA) where: Base-Base interactions energy: -396.910 where: short stacking energy: -152.253 Base-Backbone interact. energy: 5.064 local terms energy: -198.094951 where: bonds (distance) C4'-P energy: -39.785 bonds (distance) P-C4' energy: -47.431 flat angles C4'-P-C4' energy: -37.127 flat angles P-C4'-P energy: -30.884 tors. eta vs tors. theta energy: -42.867 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 15 Temperature: 1.000000 Total energy: -714.053098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.053098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.853098 (E_RNA) where: Base-Base interactions energy: -399.348 where: short stacking energy: -149.339 Base-Backbone interact. energy: 5.347 local terms energy: -195.851656 where: bonds (distance) C4'-P energy: -39.325 bonds (distance) P-C4' energy: -48.179 flat angles C4'-P-C4' energy: -33.320 flat angles P-C4'-P energy: -33.340 tors. eta vs tors. theta energy: -41.687 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 15 Temperature: 1.050000 Total energy: -712.487895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.487895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.287895 (E_RNA) where: Base-Base interactions energy: -395.719 where: short stacking energy: -152.448 Base-Backbone interact. energy: 4.794 local terms energy: -197.362875 where: bonds (distance) C4'-P energy: -39.583 bonds (distance) P-C4' energy: -47.918 flat angles C4'-P-C4' energy: -34.999 flat angles P-C4'-P energy: -33.644 tors. eta vs tors. theta energy: -41.219 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 15 Temperature: 1.100000 Total energy: -713.387624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.387624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.187624 (E_RNA) where: Base-Base interactions energy: -394.959 where: short stacking energy: -154.265 Base-Backbone interact. energy: 5.260 local terms energy: -199.488379 where: bonds (distance) C4'-P energy: -40.054 bonds (distance) P-C4' energy: -47.710 flat angles C4'-P-C4' energy: -36.418 flat angles P-C4'-P energy: -32.419 tors. eta vs tors. theta energy: -42.886 Dist. restrs. and SS energy: -124.200 (S_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: -712.863883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.863883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.663883 (E_RNA) where: Base-Base interactions energy: -395.325 where: short stacking energy: -154.542 Base-Backbone interact. energy: 4.027 local terms energy: -197.365158 where: bonds (distance) C4'-P energy: -39.413 bonds (distance) P-C4' energy: -45.339 flat angles C4'-P-C4' energy: -36.040 flat angles P-C4'-P energy: -33.804 tors. eta vs tors. theta energy: -42.769 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 15 Temperature: 1.200000 Total energy: -703.652429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.652429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.452429 (E_RNA) where: Base-Base interactions energy: -387.345 where: short stacking energy: -147.515 Base-Backbone interact. energy: 4.762 local terms energy: -196.869212 where: bonds (distance) C4'-P energy: -38.580 bonds (distance) P-C4' energy: -47.946 flat angles C4'-P-C4' energy: -33.704 flat angles P-C4'-P energy: -34.284 tors. eta vs tors. theta energy: -42.356 Dist. restrs. and SS energy: -124.200 (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: 1 ===================================== Write number: 15 Temperature: 1.250000 Total energy: -706.772143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.772143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.572143 (E_RNA) where: Base-Base interactions energy: -392.944 where: short stacking energy: -150.549 Base-Backbone interact. energy: 5.323 local terms energy: -194.951604 where: bonds (distance) C4'-P energy: -38.084 bonds (distance) P-C4' energy: -46.741 flat angles C4'-P-C4' energy: -36.781 flat angles P-C4'-P energy: -33.427 tors. eta vs tors. theta energy: -39.918 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 15 Temperature: 1.300000 Total energy: -701.616216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.616216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.416216 (E_RNA) where: Base-Base interactions energy: -385.762 where: short stacking energy: -148.780 Base-Backbone interact. energy: 2.621 local terms energy: -194.274825 where: bonds (distance) C4'-P energy: -37.904 bonds (distance) P-C4' energy: -48.179 flat angles C4'-P-C4' energy: -32.167 flat angles P-C4'-P energy: -34.959 tors. eta vs tors. theta energy: -41.066 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 15 Temperature: 1.350000 Total energy: -698.520470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.520470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.320470 (E_RNA) where: Base-Base interactions energy: -386.689 where: short stacking energy: -139.228 Base-Backbone interact. energy: 5.224 local terms energy: -192.855751 where: bonds (distance) C4'-P energy: -39.397 bonds (distance) P-C4' energy: -46.977 flat angles C4'-P-C4' energy: -35.301 flat angles P-C4'-P energy: -32.966 tors. eta vs tors. theta energy: -38.215 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 16 Temperature: 0.900000 Total energy: -718.182120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.182120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.982120 (E_RNA) where: Base-Base interactions energy: -400.166 where: short stacking energy: -154.543 Base-Backbone interact. energy: 4.404 local terms energy: -198.219842 where: bonds (distance) C4'-P energy: -39.947 bonds (distance) P-C4' energy: -47.136 flat angles C4'-P-C4' energy: -35.175 flat angles P-C4'-P energy: -33.443 tors. eta vs tors. theta energy: -42.520 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 16 Temperature: 0.950000 Total energy: -707.451753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.451753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.251753 (E_RNA) where: Base-Base interactions energy: -391.273 where: short stacking energy: -148.335 Base-Backbone interact. energy: 4.624 local terms energy: -196.603385 where: bonds (distance) C4'-P energy: -40.054 bonds (distance) P-C4' energy: -46.765 flat angles C4'-P-C4' energy: -36.264 flat angles P-C4'-P energy: -32.597 tors. eta vs tors. theta energy: -40.923 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 16 Temperature: 1.000000 Total energy: -713.675400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.675400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.475400 (E_RNA) where: Base-Base interactions energy: -393.738 where: short stacking energy: -149.668 Base-Backbone interact. energy: 5.309 local terms energy: -201.046423 where: bonds (distance) C4'-P energy: -40.588 bonds (distance) P-C4' energy: -48.179 flat angles C4'-P-C4' energy: -35.306 flat angles P-C4'-P energy: -33.588 tors. eta vs tors. theta energy: -43.385 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 16 Temperature: 1.050000 Total energy: -715.291839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.291839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.091839 (E_RNA) where: Base-Base interactions energy: -397.415 where: short stacking energy: -155.276 Base-Backbone interact. energy: 5.775 local terms energy: -199.451764 where: bonds (distance) C4'-P energy: -39.839 bonds (distance) P-C4' energy: -47.198 flat angles C4'-P-C4' energy: -36.264 flat angles P-C4'-P energy: -33.246 tors. eta vs tors. theta energy: -42.905 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 16 Temperature: 1.100000 Total energy: -712.212396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.212396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.012396 (E_RNA) where: Base-Base interactions energy: -398.165 where: short stacking energy: -154.238 Base-Backbone interact. energy: 5.339 local terms energy: -195.186497 where: bonds (distance) C4'-P energy: -38.324 bonds (distance) P-C4' energy: -47.424 flat angles C4'-P-C4' energy: -34.976 flat angles P-C4'-P energy: -32.838 tors. eta vs tors. theta energy: -41.624 Dist. restrs. and SS energy: -124.200 (S_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: 16 Temperature: 1.150000 Total energy: -711.965528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.965528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.765528 (E_RNA) where: Base-Base interactions energy: -396.505 where: short stacking energy: -152.093 Base-Backbone interact. energy: 5.417 local terms energy: -196.677809 where: bonds (distance) C4'-P energy: -38.845 bonds (distance) P-C4' energy: -45.889 flat angles C4'-P-C4' energy: -36.410 flat angles P-C4'-P energy: -33.752 tors. eta vs tors. theta energy: -41.781 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 16 Temperature: 1.200000 Total energy: -705.857156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.857156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.657156 (E_RNA) where: Base-Base interactions energy: -393.379 where: short stacking energy: -150.482 Base-Backbone interact. energy: 5.232 local terms energy: -193.510924 where: bonds (distance) C4'-P energy: -37.778 bonds (distance) P-C4' energy: -46.551 flat angles C4'-P-C4' energy: -35.380 flat angles P-C4'-P energy: -32.433 tors. eta vs tors. theta energy: -41.369 Dist. restrs. and SS energy: -124.200 (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: 9 ===================================== Write number: 16 Temperature: 1.250000 Total energy: -702.542381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.542381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.342381 (E_RNA) where: Base-Base interactions energy: -383.863 where: short stacking energy: -146.810 Base-Backbone interact. energy: 4.950 local terms energy: -199.429254 where: bonds (distance) C4'-P energy: -39.309 bonds (distance) P-C4' energy: -47.950 flat angles C4'-P-C4' energy: -36.237 flat angles P-C4'-P energy: -31.992 tors. eta vs tors. theta energy: -43.942 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 16 Temperature: 1.300000 Total energy: -701.425319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.425319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.225319 (E_RNA) where: Base-Base interactions energy: -392.804 where: short stacking energy: -146.114 Base-Backbone interact. energy: 6.205 local terms energy: -190.625489 where: bonds (distance) C4'-P energy: -40.054 bonds (distance) P-C4' energy: -46.881 flat angles C4'-P-C4' energy: -32.433 flat angles P-C4'-P energy: -32.555 tors. eta vs tors. theta energy: -38.702 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 16 Temperature: 1.350000 Total energy: -704.525131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.525131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.325131 (E_RNA) where: Base-Base interactions energy: -392.386 where: short stacking energy: -151.823 Base-Backbone interact. energy: 5.351 local terms energy: -193.290859 where: bonds (distance) C4'-P energy: -38.341 bonds (distance) P-C4' energy: -47.259 flat angles C4'-P-C4' energy: -32.988 flat angles P-C4'-P energy: -30.966 tors. eta vs tors. theta energy: -43.737 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 17 Temperature: 0.900000 Total energy: -722.664459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.664459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.464459 (E_RNA) where: Base-Base interactions energy: -404.951 where: short stacking energy: -148.843 Base-Backbone interact. energy: 4.918 local terms energy: -198.431928 where: bonds (distance) C4'-P energy: -39.992 bonds (distance) P-C4' energy: -47.664 flat angles C4'-P-C4' energy: -35.417 flat angles P-C4'-P energy: -33.966 tors. eta vs tors. theta energy: -41.393 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 17 Temperature: 0.950000 Total energy: -715.460807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.460807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.260807 (E_RNA) where: Base-Base interactions energy: -400.060 where: short stacking energy: -148.648 Base-Backbone interact. energy: 5.285 local terms energy: -196.485863 where: bonds (distance) C4'-P energy: -37.765 bonds (distance) P-C4' energy: -47.921 flat angles C4'-P-C4' energy: -35.165 flat angles P-C4'-P energy: -32.938 tors. eta vs tors. theta energy: -42.696 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 17 Temperature: 1.000000 Total energy: -712.941254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.941254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.741254 (E_RNA) where: Base-Base interactions energy: -394.129 where: short stacking energy: -152.512 Base-Backbone interact. energy: 4.504 local terms energy: -199.116208 where: bonds (distance) C4'-P energy: -39.023 bonds (distance) P-C4' energy: -47.946 flat angles C4'-P-C4' energy: -34.608 flat angles P-C4'-P energy: -34.457 tors. eta vs tors. theta energy: -43.082 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 17 Temperature: 1.050000 Total energy: -714.815629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.815629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.615629 (E_RNA) where: Base-Base interactions energy: -400.781 where: short stacking energy: -147.182 Base-Backbone interact. energy: 5.177 local terms energy: -195.012073 where: bonds (distance) C4'-P energy: -39.761 bonds (distance) P-C4' energy: -48.172 flat angles C4'-P-C4' energy: -34.741 flat angles P-C4'-P energy: -31.782 tors. eta vs tors. theta energy: -40.556 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 17 Temperature: 1.100000 Total energy: -714.702865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.702865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.502865 (E_RNA) where: Base-Base interactions energy: -397.192 where: short stacking energy: -153.915 Base-Backbone interact. energy: 5.347 local terms energy: -198.658283 where: bonds (distance) C4'-P energy: -38.800 bonds (distance) P-C4' energy: -47.428 flat angles C4'-P-C4' energy: -35.449 flat angles P-C4'-P energy: -34.477 tors. eta vs tors. theta energy: -42.505 Dist. restrs. and SS energy: -124.200 (S_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: 17 Temperature: 1.150000 Total energy: -713.088555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.088555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.888555 (E_RNA) where: Base-Base interactions energy: -398.234 where: short stacking energy: -146.367 Base-Backbone interact. energy: 5.632 local terms energy: -196.286603 where: bonds (distance) C4'-P energy: -39.085 bonds (distance) P-C4' energy: -46.343 flat angles C4'-P-C4' energy: -36.160 flat angles P-C4'-P energy: -34.417 tors. eta vs tors. theta energy: -40.282 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 17 Temperature: 1.200000 Total energy: -709.345524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.345524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.145524 (E_RNA) where: Base-Base interactions energy: -396.771 where: short stacking energy: -151.592 Base-Backbone interact. energy: 5.745 local terms energy: -194.119156 where: bonds (distance) C4'-P energy: -39.769 bonds (distance) P-C4' energy: -46.998 flat angles C4'-P-C4' energy: -32.510 flat angles P-C4'-P energy: -31.124 tors. eta vs tors. theta energy: -43.718 Dist. restrs. and SS energy: -124.200 (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: 3 ===================================== Write number: 17 Temperature: 1.250000 Total energy: -705.446564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.446564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.246564 (E_RNA) where: Base-Base interactions energy: -386.951 where: short stacking energy: -145.108 Base-Backbone interact. energy: 5.006 local terms energy: -199.301148 where: bonds (distance) C4'-P energy: -39.387 bonds (distance) P-C4' energy: -47.918 flat angles C4'-P-C4' energy: -36.347 flat angles P-C4'-P energy: -35.000 tors. eta vs tors. theta energy: -40.649 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 17 Temperature: 1.300000 Total energy: -699.005790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.005790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.805790 (E_RNA) where: Base-Base interactions energy: -385.431 where: short stacking energy: -145.884 Base-Backbone interact. energy: 5.257 local terms energy: -194.632129 where: bonds (distance) C4'-P energy: -39.395 bonds (distance) P-C4' energy: -47.499 flat angles C4'-P-C4' energy: -36.161 flat angles P-C4'-P energy: -31.814 tors. eta vs tors. theta energy: -39.763 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 17 Temperature: 1.350000 Total energy: -705.693345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.693345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.493345 (E_RNA) where: Base-Base interactions energy: -392.403 where: short stacking energy: -146.609 Base-Backbone interact. energy: 5.294 local terms energy: -194.384107 where: bonds (distance) C4'-P energy: -38.883 bonds (distance) P-C4' energy: -45.182 flat angles C4'-P-C4' energy: -34.669 flat angles P-C4'-P energy: -35.243 tors. eta vs tors. theta energy: -40.407 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 18 Temperature: 0.900000 Total energy: -724.818982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.818982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.618982 (E_RNA) where: Base-Base interactions energy: -406.074 where: short stacking energy: -146.343 Base-Backbone interact. energy: 4.969 local terms energy: -199.514080 where: bonds (distance) C4'-P energy: -39.244 bonds (distance) P-C4' energy: -47.660 flat angles C4'-P-C4' energy: -36.784 flat angles P-C4'-P energy: -33.983 tors. eta vs tors. theta energy: -41.843 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 18 Temperature: 0.950000 Total energy: -717.317172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.317172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.117172 (E_RNA) where: Base-Base interactions energy: -404.775 where: short stacking energy: -148.835 Base-Backbone interact. energy: 5.223 local terms energy: -193.564960 where: bonds (distance) C4'-P energy: -39.876 bonds (distance) P-C4' energy: -48.179 flat angles C4'-P-C4' energy: -36.558 flat angles P-C4'-P energy: -30.794 tors. eta vs tors. theta energy: -38.158 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 18 Temperature: 1.000000 Total energy: -713.263195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.263195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.063195 (E_RNA) where: Base-Base interactions energy: -399.910 where: short stacking energy: -147.150 Base-Backbone interact. energy: 5.191 local terms energy: -194.343856 where: bonds (distance) C4'-P energy: -37.124 bonds (distance) P-C4' energy: -47.492 flat angles C4'-P-C4' energy: -36.376 flat angles P-C4'-P energy: -31.696 tors. eta vs tors. theta energy: -41.655 Dist. restrs. and SS energy: -124.200 (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: 6 ===================================== Write number: 18 Temperature: 1.050000 Total energy: -714.618849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.618849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.418849 (E_RNA) where: Base-Base interactions energy: -397.167 where: short stacking energy: -154.447 Base-Backbone interact. energy: 5.448 local terms energy: -198.699865 where: bonds (distance) C4'-P energy: -39.397 bonds (distance) P-C4' energy: -47.943 flat angles C4'-P-C4' energy: -32.932 flat angles P-C4'-P energy: -33.479 tors. eta vs tors. theta energy: -44.949 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 18 Temperature: 1.100000 Total energy: -713.713022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.713022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.513022 (E_RNA) where: Base-Base interactions energy: -396.851 where: short stacking energy: -153.511 Base-Backbone interact. energy: 5.077 local terms energy: -197.739750 where: bonds (distance) C4'-P energy: -37.781 bonds (distance) P-C4' energy: -47.946 flat angles C4'-P-C4' energy: -36.283 flat angles P-C4'-P energy: -32.890 tors. eta vs tors. theta energy: -42.839 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 18 Temperature: 1.150000 Total energy: -714.108246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.108246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.908246 (E_RNA) where: Base-Base interactions energy: -397.605 where: short stacking energy: -153.720 Base-Backbone interact. energy: 5.140 local terms energy: -197.443445 where: bonds (distance) C4'-P energy: -39.727 bonds (distance) P-C4' energy: -46.618 flat angles C4'-P-C4' energy: -35.766 flat angles P-C4'-P energy: -32.488 tors. eta vs tors. theta energy: -42.845 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 18 Temperature: 1.200000 Total energy: -706.278932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.278932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.078932 (E_RNA) where: Base-Base interactions energy: -394.155 where: short stacking energy: -146.120 Base-Backbone interact. energy: 5.119 local terms energy: -193.043047 where: bonds (distance) C4'-P energy: -36.593 bonds (distance) P-C4' energy: -46.223 flat angles C4'-P-C4' energy: -36.813 flat angles P-C4'-P energy: -31.308 tors. eta vs tors. theta energy: -42.105 Dist. restrs. and SS energy: -124.200 (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: 3 ===================================== Write number: 18 Temperature: 1.250000 Total energy: -711.347824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.347824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.147824 (E_RNA) where: Base-Base interactions energy: -397.994 where: short stacking energy: -151.976 Base-Backbone interact. energy: 4.383 local terms energy: -193.537422 where: bonds (distance) C4'-P energy: -36.283 bonds (distance) P-C4' energy: -46.934 flat angles C4'-P-C4' energy: -35.938 flat angles P-C4'-P energy: -32.306 tors. eta vs tors. theta energy: -42.076 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 18 Temperature: 1.300000 Total energy: -704.584106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.584106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.384106 (E_RNA) where: Base-Base interactions energy: -387.383 where: short stacking energy: -147.587 Base-Backbone interact. energy: 5.442 local terms energy: -198.443546 where: bonds (distance) C4'-P energy: -40.464 bonds (distance) P-C4' energy: -47.235 flat angles C4'-P-C4' energy: -36.116 flat angles P-C4'-P energy: -33.924 tors. eta vs tors. theta energy: -40.705 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 18 Temperature: 1.350000 Total energy: -694.603850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.603850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.403850 (E_RNA) where: Base-Base interactions energy: -382.276 where: short stacking energy: -140.237 Base-Backbone interact. energy: 4.918 local terms energy: -193.046008 where: bonds (distance) C4'-P energy: -38.858 bonds (distance) P-C4' energy: -46.343 flat angles C4'-P-C4' energy: -36.851 flat angles P-C4'-P energy: -33.059 tors. eta vs tors. theta energy: -37.935 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 19 Temperature: 0.900000 Total energy: -722.962379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.962379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.762379 (E_RNA) where: Base-Base interactions energy: -403.984 where: short stacking energy: -150.218 Base-Backbone interact. energy: 5.296 local terms energy: -200.074183 where: bonds (distance) C4'-P energy: -40.170 bonds (distance) P-C4' energy: -47.918 flat angles C4'-P-C4' energy: -36.873 flat angles P-C4'-P energy: -33.704 tors. eta vs tors. theta energy: -41.409 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 19 Temperature: 0.950000 Total energy: -716.525857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.525857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.325857 (E_RNA) where: Base-Base interactions energy: -397.074 where: short stacking energy: -154.594 Base-Backbone interact. energy: 5.303 local terms energy: -200.555062 where: bonds (distance) C4'-P energy: -39.947 bonds (distance) P-C4' energy: -48.176 flat angles C4'-P-C4' energy: -36.280 flat angles P-C4'-P energy: -32.913 tors. eta vs tors. theta energy: -43.240 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 19 Temperature: 1.000000 Total energy: -715.690446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.690446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.490446 (E_RNA) where: Base-Base interactions energy: -397.593 where: short stacking energy: -154.310 Base-Backbone interact. energy: 5.016 local terms energy: -198.912965 where: bonds (distance) C4'-P energy: -39.761 bonds (distance) P-C4' energy: -46.973 flat angles C4'-P-C4' energy: -35.470 flat angles P-C4'-P energy: -33.727 tors. eta vs tors. theta energy: -42.981 Dist. restrs. and SS energy: -124.200 (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: 6 ===================================== Write number: 19 Temperature: 1.050000 Total energy: -713.469481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.469481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.269481 (E_RNA) where: Base-Base interactions energy: -400.485 where: short stacking energy: -148.076 Base-Backbone interact. energy: 4.914 local terms energy: -193.697830 where: bonds (distance) C4'-P energy: -39.379 bonds (distance) P-C4' energy: -47.235 flat angles C4'-P-C4' energy: -34.919 flat angles P-C4'-P energy: -29.676 tors. eta vs tors. theta energy: -42.489 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 19 Temperature: 1.100000 Total energy: -712.150771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.150771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.950771 (E_RNA) where: Base-Base interactions energy: -395.799 where: short stacking energy: -151.716 Base-Backbone interact. energy: 3.279 local terms energy: -195.430451 where: bonds (distance) C4'-P energy: -38.658 bonds (distance) P-C4' energy: -47.456 flat angles C4'-P-C4' energy: -35.091 flat angles P-C4'-P energy: -32.804 tors. eta vs tors. theta energy: -41.421 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 19 Temperature: 1.150000 Total energy: -706.560830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.560830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.360830 (E_RNA) where: Base-Base interactions energy: -390.926 where: short stacking energy: -145.583 Base-Backbone interact. energy: 5.466 local terms energy: -196.900152 where: bonds (distance) C4'-P energy: -38.697 bonds (distance) P-C4' energy: -47.477 flat angles C4'-P-C4' energy: -35.466 flat angles P-C4'-P energy: -32.781 tors. eta vs tors. theta energy: -42.480 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 19 Temperature: 1.200000 Total energy: -713.578498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.578498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.378498 (E_RNA) where: Base-Base interactions energy: -397.514 where: short stacking energy: -153.306 Base-Backbone interact. energy: 5.311 local terms energy: -197.175339 where: bonds (distance) C4'-P energy: -36.727 bonds (distance) P-C4' energy: -46.695 flat angles C4'-P-C4' energy: -36.468 flat angles P-C4'-P energy: -33.753 tors. eta vs tors. theta energy: -43.532 Dist. restrs. and SS energy: -124.200 (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: 9 ===================================== Write number: 19 Temperature: 1.250000 Total energy: -716.671654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.671654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.471654 (E_RNA) where: Base-Base interactions energy: -400.742 where: short stacking energy: -156.500 Base-Backbone interact. energy: 5.460 local terms energy: -197.189806 where: bonds (distance) C4'-P energy: -38.730 bonds (distance) P-C4' energy: -47.707 flat angles C4'-P-C4' energy: -35.320 flat angles P-C4'-P energy: -32.583 tors. eta vs tors. theta energy: -42.851 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 19 Temperature: 1.300000 Total energy: -700.967506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.967506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.767506 (E_RNA) where: Base-Base interactions energy: -385.267 where: short stacking energy: -146.795 Base-Backbone interact. energy: 5.148 local terms energy: -196.649352 where: bonds (distance) C4'-P energy: -39.777 bonds (distance) P-C4' energy: -47.943 flat angles C4'-P-C4' energy: -34.196 flat angles P-C4'-P energy: -33.589 tors. eta vs tors. theta energy: -41.144 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 19 Temperature: 1.350000 Total energy: -695.878483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.878483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.678483 (E_RNA) where: Base-Base interactions energy: -381.188 where: short stacking energy: -146.601 Base-Backbone interact. energy: 4.383 local terms energy: -194.873481 where: bonds (distance) C4'-P energy: -38.253 bonds (distance) P-C4' energy: -48.179 flat angles C4'-P-C4' energy: -35.264 flat angles P-C4'-P energy: -32.883 tors. eta vs tors. theta energy: -40.295 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 20 Temperature: 0.900000 Total energy: -723.553887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.553887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.353887 (E_RNA) where: Base-Base interactions energy: -408.441 where: short stacking energy: -148.458 Base-Backbone interact. energy: 5.279 local terms energy: -196.191936 where: bonds (distance) C4'-P energy: -38.866 bonds (distance) P-C4' energy: -47.005 flat angles C4'-P-C4' energy: -35.149 flat angles P-C4'-P energy: -33.983 tors. eta vs tors. theta energy: -41.189 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 20 Temperature: 0.950000 Total energy: -717.841991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.841991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.641991 (E_RNA) where: Base-Base interactions energy: -398.055 where: short stacking energy: -153.128 Base-Backbone interact. energy: 4.739 local terms energy: -200.325658 where: bonds (distance) C4'-P energy: -39.885 bonds (distance) P-C4' energy: -47.263 flat angles C4'-P-C4' energy: -35.680 flat angles P-C4'-P energy: -34.893 tors. eta vs tors. theta energy: -42.605 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 20 Temperature: 1.000000 Total energy: -709.710945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.710945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.510945 (E_RNA) where: Base-Base interactions energy: -394.680 where: short stacking energy: -149.241 Base-Backbone interact. energy: 5.326 local terms energy: -196.157024 where: bonds (distance) C4'-P energy: -39.690 bonds (distance) P-C4' energy: -47.235 flat angles C4'-P-C4' energy: -35.227 flat angles P-C4'-P energy: -30.884 tors. eta vs tors. theta energy: -43.122 Dist. restrs. and SS energy: -124.200 (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: 20 Temperature: 1.050000 Total energy: -715.976059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.976059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.776059 (E_RNA) where: Base-Base interactions energy: -398.978 where: short stacking energy: -152.235 Base-Backbone interact. energy: 4.281 local terms energy: -197.078196 where: bonds (distance) C4'-P energy: -40.224 bonds (distance) P-C4' energy: -47.918 flat angles C4'-P-C4' energy: -33.094 flat angles P-C4'-P energy: -32.903 tors. eta vs tors. theta energy: -42.939 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 20 Temperature: 1.100000 Total energy: -716.633482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.633482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.433482 (E_RNA) where: Base-Base interactions energy: -401.883 where: short stacking energy: -145.367 Base-Backbone interact. energy: 5.151 local terms energy: -195.701341 where: bonds (distance) C4'-P energy: -38.449 bonds (distance) P-C4' energy: -47.164 flat angles C4'-P-C4' energy: -35.410 flat angles P-C4'-P energy: -33.974 tors. eta vs tors. theta energy: -40.705 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 20 Temperature: 1.150000 Total energy: -710.618894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.618894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.418894 (E_RNA) where: Base-Base interactions energy: -394.744 where: short stacking energy: -141.744 Base-Backbone interact. energy: 5.072 local terms energy: -196.747536 where: bonds (distance) C4'-P energy: -39.955 bonds (distance) P-C4' energy: -47.496 flat angles C4'-P-C4' energy: -35.067 flat angles P-C4'-P energy: -31.947 tors. eta vs tors. theta energy: -42.283 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 20 Temperature: 1.200000 Total energy: -709.409246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.409246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.209246 (E_RNA) where: Base-Base interactions energy: -393.681 where: short stacking energy: -152.355 Base-Backbone interact. energy: 5.507 local terms energy: -197.035169 where: bonds (distance) C4'-P energy: -38.697 bonds (distance) P-C4' energy: -47.002 flat angles C4'-P-C4' energy: -35.186 flat angles P-C4'-P energy: -34.959 tors. eta vs tors. theta energy: -41.191 Dist. restrs. and SS energy: -124.200 (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: 9 ===================================== Write number: 20 Temperature: 1.250000 Total energy: -707.215351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.215351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.015351 (E_RNA) where: Base-Base interactions energy: -395.405 where: short stacking energy: -148.748 Base-Backbone interact. energy: 5.246 local terms energy: -192.856268 where: bonds (distance) C4'-P energy: -36.539 bonds (distance) P-C4' energy: -46.906 flat angles C4'-P-C4' energy: -34.598 flat angles P-C4'-P energy: -33.208 tors. eta vs tors. theta energy: -41.605 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 20 Temperature: 1.300000 Total energy: -691.074222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.074222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.874222 (E_RNA) where: Base-Base interactions energy: -379.513 where: short stacking energy: -143.860 Base-Backbone interact. energy: 5.616 local terms energy: -192.977737 where: bonds (distance) C4'-P energy: -39.645 bonds (distance) P-C4' energy: -47.492 flat angles C4'-P-C4' energy: -35.324 flat angles P-C4'-P energy: -33.224 tors. eta vs tors. theta energy: -37.293 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 20 Temperature: 1.350000 Total energy: -710.852678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.852678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.652678 (E_RNA) where: Base-Base interactions energy: -395.031 where: short stacking energy: -151.911 Base-Backbone interact. energy: 5.284 local terms energy: -196.905223 where: bonds (distance) C4'-P energy: -39.637 bonds (distance) P-C4' energy: -46.403 flat angles C4'-P-C4' energy: -36.676 flat angles P-C4'-P energy: -31.214 tors. eta vs tors. theta energy: -42.976 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 21 Temperature: 0.900000 Total energy: -723.175706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.175706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.975706 (E_RNA) where: Base-Base interactions energy: -407.285 where: short stacking energy: -148.544 Base-Backbone interact. energy: 5.083 local terms energy: -196.773503 where: bonds (distance) C4'-P energy: -40.063 bonds (distance) P-C4' energy: -46.639 flat angles C4'-P-C4' energy: -36.118 flat angles P-C4'-P energy: -32.165 tors. eta vs tors. theta energy: -41.789 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 21 Temperature: 0.950000 Total energy: -714.391356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.391356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.191356 (E_RNA) where: Base-Base interactions energy: -397.618 where: short stacking energy: -146.374 Base-Backbone interact. energy: 5.348 local terms energy: -197.922038 where: bonds (distance) C4'-P energy: -39.591 bonds (distance) P-C4' energy: -46.315 flat angles C4'-P-C4' energy: -36.337 flat angles P-C4'-P energy: -33.471 tors. eta vs tors. theta energy: -42.208 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 21 Temperature: 1.000000 Total energy: -715.589977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.589977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.389977 (E_RNA) where: Base-Base interactions energy: -399.692 where: short stacking energy: -151.370 Base-Backbone interact. energy: 5.374 local terms energy: -197.071758 where: bonds (distance) C4'-P energy: -37.401 bonds (distance) P-C4' energy: -47.710 flat angles C4'-P-C4' energy: -34.462 flat angles P-C4'-P energy: -32.721 tors. eta vs tors. theta energy: -44.778 Dist. restrs. and SS energy: -124.200 (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: 1 ===================================== Write number: 21 Temperature: 1.050000 Total energy: -717.245006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.245006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.045006 (E_RNA) where: Base-Base interactions energy: -399.512 where: short stacking energy: -154.352 Base-Backbone interact. energy: 5.304 local terms energy: -198.837055 where: bonds (distance) C4'-P energy: -39.281 bonds (distance) P-C4' energy: -47.452 flat angles C4'-P-C4' energy: -36.010 flat angles P-C4'-P energy: -33.761 tors. eta vs tors. theta energy: -42.333 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 21 Temperature: 1.100000 Total energy: -704.049492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.049492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.849492 (E_RNA) where: Base-Base interactions energy: -389.556 where: short stacking energy: -144.704 Base-Backbone interact. energy: 5.330 local terms energy: -195.624291 where: bonds (distance) C4'-P energy: -39.371 bonds (distance) P-C4' energy: -47.664 flat angles C4'-P-C4' energy: -34.157 flat angles P-C4'-P energy: -33.811 tors. eta vs tors. theta energy: -40.622 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 21 Temperature: 1.150000 Total energy: -709.285375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.285375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.085375 (E_RNA) where: Base-Base interactions energy: -396.634 where: short stacking energy: -145.348 Base-Backbone interact. energy: 5.343 local terms energy: -193.794458 where: bonds (distance) C4'-P energy: -37.268 bonds (distance) P-C4' energy: -47.925 flat angles C4'-P-C4' energy: -36.122 flat angles P-C4'-P energy: -32.556 tors. eta vs tors. theta energy: -39.923 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 21 Temperature: 1.200000 Total energy: -707.387219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.387219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.187219 (E_RNA) where: Base-Base interactions energy: -390.194 where: short stacking energy: -151.725 Base-Backbone interact. energy: 6.196 local terms energy: -199.189451 where: bonds (distance) C4'-P energy: -39.984 bonds (distance) P-C4' energy: -47.689 flat angles C4'-P-C4' energy: -36.358 flat angles P-C4'-P energy: -33.624 tors. eta vs tors. theta energy: -41.535 Dist. restrs. and SS energy: -124.200 (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: 10 ===================================== Write number: 21 Temperature: 1.250000 Total energy: -705.342620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.342620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.142620 (E_RNA) where: Base-Base interactions energy: -392.145 where: short stacking energy: -150.165 Base-Backbone interact. energy: 5.325 local terms energy: -194.322262 where: bonds (distance) C4'-P energy: -39.181 bonds (distance) P-C4' energy: -47.915 flat angles C4'-P-C4' energy: -33.193 flat angles P-C4'-P energy: -30.834 tors. eta vs tors. theta energy: -43.199 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 21 Temperature: 1.300000 Total energy: -702.685500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.685500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.485500 (E_RNA) where: Base-Base interactions energy: -389.125 where: short stacking energy: -137.998 Base-Backbone interact. energy: 6.257 local terms energy: -195.617312 where: bonds (distance) C4'-P energy: -39.868 bonds (distance) P-C4' energy: -47.939 flat angles C4'-P-C4' energy: -35.828 flat angles P-C4'-P energy: -33.788 tors. eta vs tors. theta energy: -38.193 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 21 Temperature: 1.350000 Total energy: -687.585538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.585538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.385538 (E_RNA) where: Base-Base interactions energy: -382.125 where: short stacking energy: -143.737 Base-Backbone interact. energy: 5.225 local terms energy: -186.485921 where: bonds (distance) C4'-P energy: -38.626 bonds (distance) P-C4' energy: -46.378 flat angles C4'-P-C4' energy: -32.520 flat angles P-C4'-P energy: -32.510 tors. eta vs tors. theta energy: -36.452 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 22 Temperature: 0.900000 Total energy: -716.456857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.456857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.256857 (E_RNA) where: Base-Base interactions energy: -396.635 where: short stacking energy: -144.507 Base-Backbone interact. energy: 5.326 local terms energy: -200.947372 where: bonds (distance) C4'-P energy: -39.831 bonds (distance) P-C4' energy: -47.939 flat angles C4'-P-C4' energy: -36.906 flat angles P-C4'-P energy: -32.280 tors. eta vs tors. theta energy: -43.991 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 22 Temperature: 0.950000 Total energy: -725.551335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.551335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.351335 (E_RNA) where: Base-Base interactions energy: -406.600 where: short stacking energy: -150.132 Base-Backbone interact. energy: 4.671 local terms energy: -199.422116 where: bonds (distance) C4'-P energy: -39.495 bonds (distance) P-C4' energy: -47.921 flat angles C4'-P-C4' energy: -36.297 flat angles P-C4'-P energy: -33.485 tors. eta vs tors. theta energy: -42.224 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 22 Temperature: 1.000000 Total energy: -717.422966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.422966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.222966 (E_RNA) where: Base-Base interactions energy: -399.866 where: short stacking energy: -152.496 Base-Backbone interact. energy: 4.752 local terms energy: -198.109556 where: bonds (distance) C4'-P energy: -40.063 bonds (distance) P-C4' energy: -47.707 flat angles C4'-P-C4' energy: -36.434 flat angles P-C4'-P energy: -31.186 tors. eta vs tors. theta energy: -42.720 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 22 Temperature: 1.050000 Total energy: -712.227645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.227645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.027645 (E_RNA) where: Base-Base interactions energy: -402.424 where: short stacking energy: -151.976 Base-Backbone interact. energy: 5.305 local terms energy: -190.908655 where: bonds (distance) C4'-P energy: -36.175 bonds (distance) P-C4' energy: -44.363 flat angles C4'-P-C4' energy: -35.544 flat angles P-C4'-P energy: -30.728 tors. eta vs tors. theta energy: -44.099 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 22 Temperature: 1.100000 Total energy: -714.702560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.702560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.502560 (E_RNA) where: Base-Base interactions energy: -396.929 where: short stacking energy: -153.705 Base-Backbone interact. energy: 5.036 local terms energy: -198.609468 where: bonds (distance) C4'-P energy: -39.823 bonds (distance) P-C4' energy: -47.918 flat angles C4'-P-C4' energy: -35.904 flat angles P-C4'-P energy: -32.264 tors. eta vs tors. theta energy: -42.701 Dist. restrs. and SS energy: -124.200 (S_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: -713.973433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.973433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.773433 (E_RNA) where: Base-Base interactions energy: -396.620 where: short stacking energy: -151.646 Base-Backbone interact. energy: 4.540 local terms energy: -197.693910 where: bonds (distance) C4'-P energy: -38.410 bonds (distance) P-C4' energy: -47.259 flat angles C4'-P-C4' energy: -35.458 flat angles P-C4'-P energy: -33.619 tors. eta vs tors. theta energy: -42.947 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 22 Temperature: 1.200000 Total energy: -702.999786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.999786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.799786 (E_RNA) where: Base-Base interactions energy: -390.340 where: short stacking energy: -143.817 Base-Backbone interact. energy: 4.510 local terms energy: -192.969479 where: bonds (distance) C4'-P energy: -38.688 bonds (distance) P-C4' energy: -46.480 flat angles C4'-P-C4' energy: -33.700 flat angles P-C4'-P energy: -31.090 tors. eta vs tors. theta energy: -43.011 Dist. restrs. and SS energy: -124.200 (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: 22 Temperature: 1.250000 Total energy: -706.195004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.195004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.995004 (E_RNA) where: Base-Base interactions energy: -391.930 where: short stacking energy: -144.445 Base-Backbone interact. energy: 5.146 local terms energy: -195.211260 where: bonds (distance) C4'-P energy: -39.503 bonds (distance) P-C4' energy: -47.685 flat angles C4'-P-C4' energy: -34.515 flat angles P-C4'-P energy: -32.718 tors. eta vs tors. theta energy: -40.790 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 22 Temperature: 1.300000 Total energy: -704.181271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.181271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.981271 (E_RNA) where: Base-Base interactions energy: -389.105 where: short stacking energy: -148.749 Base-Backbone interact. energy: 5.091 local terms energy: -195.966878 where: bonds (distance) C4'-P energy: -39.947 bonds (distance) P-C4' energy: -45.009 flat angles C4'-P-C4' energy: -34.841 flat angles P-C4'-P energy: -34.128 tors. eta vs tors. theta energy: -42.043 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 22 Temperature: 1.350000 Total energy: -702.124228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.124228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.924228 (E_RNA) where: Base-Base interactions energy: -388.890 where: short stacking energy: -146.751 Base-Backbone interact. energy: 5.408 local terms energy: -194.441586 where: bonds (distance) C4'-P energy: -40.249 bonds (distance) P-C4' energy: -47.943 flat angles C4'-P-C4' energy: -34.221 flat angles P-C4'-P energy: -29.852 tors. eta vs tors. theta energy: -42.178 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 23 Temperature: 0.900000 Total energy: -718.296362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.296362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.096362 (E_RNA) where: Base-Base interactions energy: -401.316 where: short stacking energy: -148.954 Base-Backbone interact. energy: 4.756 local terms energy: -197.535995 where: bonds (distance) C4'-P energy: -40.240 bonds (distance) P-C4' energy: -48.176 flat angles C4'-P-C4' energy: -34.704 flat angles P-C4'-P energy: -32.882 tors. eta vs tors. theta energy: -41.534 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 23 Temperature: 0.950000 Total energy: -712.893301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.893301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.693301 (E_RNA) where: Base-Base interactions energy: -398.183 where: short stacking energy: -146.169 Base-Backbone interact. energy: 4.550 local terms energy: -195.060620 where: bonds (distance) C4'-P energy: -38.845 bonds (distance) P-C4' energy: -48.182 flat angles C4'-P-C4' energy: -36.904 flat angles P-C4'-P energy: -32.073 tors. eta vs tors. theta energy: -39.056 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 23 Temperature: 1.000000 Total energy: -720.219917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.219917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.019917 (E_RNA) where: Base-Base interactions energy: -402.940 where: short stacking energy: -149.283 Base-Backbone interact. energy: 5.323 local terms energy: -198.402728 where: bonds (distance) C4'-P energy: -40.365 bonds (distance) P-C4' energy: -46.456 flat angles C4'-P-C4' energy: -35.634 flat angles P-C4'-P energy: -34.774 tors. eta vs tors. theta energy: -41.174 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 23 Temperature: 1.050000 Total energy: -711.631275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.631275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.431275 (E_RNA) where: Base-Base interactions energy: -394.154 where: short stacking energy: -147.274 Base-Backbone interact. energy: 5.437 local terms energy: -198.713650 where: bonds (distance) C4'-P energy: -40.232 bonds (distance) P-C4' energy: -46.223 flat angles C4'-P-C4' energy: -35.041 flat angles P-C4'-P energy: -32.103 tors. eta vs tors. theta energy: -45.114 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 23 Temperature: 1.100000 Total energy: -711.953748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.953748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.753748 (E_RNA) where: Base-Base interactions energy: -393.783 where: short stacking energy: -154.727 Base-Backbone interact. energy: 5.343 local terms energy: -199.313776 where: bonds (distance) C4'-P energy: -38.800 bonds (distance) P-C4' energy: -47.689 flat angles C4'-P-C4' energy: -36.017 flat angles P-C4'-P energy: -33.788 tors. eta vs tors. theta energy: -43.020 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 23 Temperature: 1.150000 Total energy: -712.680649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.680649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.480649 (E_RNA) where: Base-Base interactions energy: -394.485 where: short stacking energy: -151.753 Base-Backbone interact. energy: 5.956 local terms energy: -199.951762 where: bonds (distance) C4'-P energy: -39.938 bonds (distance) P-C4' energy: -47.921 flat angles C4'-P-C4' energy: -36.555 flat angles P-C4'-P energy: -33.129 tors. eta vs tors. theta energy: -42.407 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 23 Temperature: 1.200000 Total energy: -701.854952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.854952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.654952 (E_RNA) where: Base-Base interactions energy: -388.372 where: short stacking energy: -151.187 Base-Backbone interact. energy: 4.846 local terms energy: -194.129297 where: bonds (distance) C4'-P energy: -40.464 bonds (distance) P-C4' energy: -47.393 flat angles C4'-P-C4' energy: -33.450 flat angles P-C4'-P energy: -32.220 tors. eta vs tors. theta energy: -40.602 Dist. restrs. and SS energy: -124.200 (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: 23 Temperature: 1.250000 Total energy: -706.450379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.450379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.250379 (E_RNA) where: Base-Base interactions energy: -395.657 where: short stacking energy: -146.359 Base-Backbone interact. energy: 5.227 local terms energy: -191.819934 where: bonds (distance) C4'-P energy: -39.690 bonds (distance) P-C4' energy: -47.474 flat angles C4'-P-C4' energy: -33.244 flat angles P-C4'-P energy: -31.259 tors. eta vs tors. theta energy: -40.153 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 23 Temperature: 1.300000 Total energy: -696.379037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.379037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.179037 (E_RNA) where: Base-Base interactions energy: -383.340 where: short stacking energy: -146.895 Base-Backbone interact. energy: 5.405 local terms energy: -194.243949 where: bonds (distance) C4'-P energy: -39.938 bonds (distance) P-C4' energy: -46.170 flat angles C4'-P-C4' energy: -35.141 flat angles P-C4'-P energy: -33.609 tors. eta vs tors. theta energy: -39.386 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 23 Temperature: 1.350000 Total energy: -695.292801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.292801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.092801 (E_RNA) where: Base-Base interactions energy: -381.048 where: short stacking energy: -144.732 Base-Backbone interact. energy: 5.446 local terms energy: -195.490649 where: bonds (distance) C4'-P energy: -39.611 bonds (distance) P-C4' energy: -47.925 flat angles C4'-P-C4' energy: -31.167 flat angles P-C4'-P energy: -33.504 tors. eta vs tors. theta energy: -43.284 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 24 Temperature: 0.900000 Total energy: -726.450902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.450902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.250902 (E_RNA) where: Base-Base interactions energy: -408.609 where: short stacking energy: -148.298 Base-Backbone interact. energy: 4.736 local terms energy: -198.377992 where: bonds (distance) C4'-P energy: -39.247 bonds (distance) P-C4' energy: -45.723 flat angles C4'-P-C4' energy: -36.353 flat angles P-C4'-P energy: -34.653 tors. eta vs tors. theta energy: -42.402 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 24 Temperature: 0.950000 Total energy: -716.672485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.672485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.472485 (E_RNA) where: Base-Base interactions energy: -402.469 where: short stacking energy: -149.655 Base-Backbone interact. energy: 5.354 local terms energy: -195.356949 where: bonds (distance) C4'-P energy: -39.227 bonds (distance) P-C4' energy: -47.946 flat angles C4'-P-C4' energy: -33.999 flat angles P-C4'-P energy: -33.111 tors. eta vs tors. theta energy: -41.074 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 24 Temperature: 1.000000 Total energy: -715.198944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.198944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.998944 (E_RNA) where: Base-Base interactions energy: -399.538 where: short stacking energy: -154.490 Base-Backbone interact. energy: 5.400 local terms energy: -196.860883 where: bonds (distance) C4'-P energy: -40.046 bonds (distance) P-C4' energy: -47.216 flat angles C4'-P-C4' energy: -32.737 flat angles P-C4'-P energy: -31.976 tors. eta vs tors. theta energy: -44.885 Dist. restrs. and SS energy: -124.200 (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: 4 ===================================== Write number: 24 Temperature: 1.050000 Total energy: -712.414155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.414155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.214155 (E_RNA) where: Base-Base interactions energy: -394.923 where: short stacking energy: -153.912 Base-Backbone interact. energy: 5.363 local terms energy: -198.653920 where: bonds (distance) C4'-P energy: -39.227 bonds (distance) P-C4' energy: -47.259 flat angles C4'-P-C4' energy: -35.221 flat angles P-C4'-P energy: -33.742 tors. eta vs tors. theta energy: -43.205 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 24 Temperature: 1.100000 Total energy: -712.549036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.549036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.349036 (E_RNA) where: Base-Base interactions energy: -398.037 where: short stacking energy: -145.738 Base-Backbone interact. energy: 5.449 local terms energy: -195.760946 where: bonds (distance) C4'-P energy: -38.697 bonds (distance) P-C4' energy: -46.815 flat angles C4'-P-C4' energy: -34.813 flat angles P-C4'-P energy: -33.903 tors. eta vs tors. theta energy: -41.533 Dist. restrs. and SS energy: -124.200 (S_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: 24 Temperature: 1.150000 Total energy: -711.529662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.529662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.329662 (E_RNA) where: Base-Base interactions energy: -396.278 where: short stacking energy: -152.516 Base-Backbone interact. energy: 5.315 local terms energy: -196.366340 where: bonds (distance) C4'-P energy: -39.143 bonds (distance) P-C4' energy: -48.176 flat angles C4'-P-C4' energy: -35.244 flat angles P-C4'-P energy: -32.030 tors. eta vs tors. theta energy: -41.774 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 24 Temperature: 1.200000 Total energy: -704.664716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.664716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.464716 (E_RNA) where: Base-Base interactions energy: -387.728 where: short stacking energy: -146.155 Base-Backbone interact. energy: 5.162 local terms energy: -197.898771 where: bonds (distance) C4'-P energy: -40.133 bonds (distance) P-C4' energy: -47.710 flat angles C4'-P-C4' energy: -35.650 flat angles P-C4'-P energy: -34.667 tors. eta vs tors. theta energy: -39.739 Dist. restrs. and SS energy: -124.200 (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: 24 Temperature: 1.250000 Total energy: -717.059971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.059971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.859971 (E_RNA) where: Base-Base interactions energy: -399.517 where: short stacking energy: -144.390 Base-Backbone interact. energy: 4.186 local terms energy: -197.529237 where: bonds (distance) C4'-P energy: -40.464 bonds (distance) P-C4' energy: -47.689 flat angles C4'-P-C4' energy: -35.556 flat angles P-C4'-P energy: -31.405 tors. eta vs tors. theta energy: -42.416 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 24 Temperature: 1.300000 Total energy: -700.947624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.947624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.747624 (E_RNA) where: Base-Base interactions energy: -388.407 where: short stacking energy: -138.672 Base-Backbone interact. energy: 5.347 local terms energy: -193.687882 where: bonds (distance) C4'-P energy: -40.356 bonds (distance) P-C4' energy: -47.489 flat angles C4'-P-C4' energy: -33.114 flat angles P-C4'-P energy: -32.412 tors. eta vs tors. theta energy: -40.316 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 24 Temperature: 1.350000 Total energy: -697.902188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.902188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.702188 (E_RNA) where: Base-Base interactions energy: -383.159 where: short stacking energy: -145.673 Base-Backbone interact. energy: 5.414 local terms energy: -195.957812 where: bonds (distance) C4'-P energy: -39.645 bonds (distance) P-C4' energy: -47.685 flat angles C4'-P-C4' energy: -34.490 flat angles P-C4'-P energy: -33.038 tors. eta vs tors. theta energy: -41.099 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 25 Temperature: 0.900000 Total energy: -725.364842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.364842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.164842 (E_RNA) where: Base-Base interactions energy: -407.730 where: short stacking energy: -148.685 Base-Backbone interact. energy: 5.073 local terms energy: -198.507116 where: bonds (distance) C4'-P energy: -39.094 bonds (distance) P-C4' energy: -47.428 flat angles C4'-P-C4' energy: -36.325 flat angles P-C4'-P energy: -34.504 tors. eta vs tors. theta energy: -41.158 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 25 Temperature: 0.950000 Total energy: -716.761659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.761659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.561659 (E_RNA) where: Base-Base interactions energy: -398.716 where: short stacking energy: -147.521 Base-Backbone interact. energy: 5.312 local terms energy: -199.157451 where: bonds (distance) C4'-P energy: -39.098 bonds (distance) P-C4' energy: -47.424 flat angles C4'-P-C4' energy: -35.580 flat angles P-C4'-P energy: -33.241 tors. eta vs tors. theta energy: -43.814 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 25 Temperature: 1.000000 Total energy: -711.613831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.613831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.413831 (E_RNA) where: Base-Base interactions energy: -399.014 where: short stacking energy: -144.141 Base-Backbone interact. energy: 5.344 local terms energy: -193.743647 where: bonds (distance) C4'-P energy: -39.280 bonds (distance) P-C4' energy: -47.667 flat angles C4'-P-C4' energy: -35.809 flat angles P-C4'-P energy: -32.086 tors. eta vs tors. theta energy: -38.902 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 25 Temperature: 1.050000 Total energy: -710.372430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.372430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.172430 (E_RNA) where: Base-Base interactions energy: -396.420 where: short stacking energy: -144.246 Base-Backbone interact. energy: 6.560 local terms energy: -196.312599 where: bonds (distance) C4'-P energy: -39.495 bonds (distance) P-C4' energy: -47.685 flat angles C4'-P-C4' energy: -36.433 flat angles P-C4'-P energy: -32.678 tors. eta vs tors. theta energy: -40.021 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 25 Temperature: 1.100000 Total energy: -708.290627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.290627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.090627 (E_RNA) where: Base-Base interactions energy: -390.526 where: short stacking energy: -145.968 Base-Backbone interact. energy: 5.290 local terms energy: -198.854438 where: bonds (distance) C4'-P energy: -39.938 bonds (distance) P-C4' energy: -46.998 flat angles C4'-P-C4' energy: -36.548 flat angles P-C4'-P energy: -33.887 tors. eta vs tors. theta energy: -41.482 Dist. restrs. and SS energy: -124.200 (S_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: 25 Temperature: 1.150000 Total energy: -716.051446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.051446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.851446 (E_RNA) where: Base-Base interactions energy: -396.771 where: short stacking energy: -151.586 Base-Backbone interact. energy: 5.316 local terms energy: -200.396616 where: bonds (distance) C4'-P energy: -40.348 bonds (distance) P-C4' energy: -47.664 flat angles C4'-P-C4' energy: -36.925 flat angles P-C4'-P energy: -32.447 tors. eta vs tors. theta energy: -43.014 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 25 Temperature: 1.200000 Total energy: -713.282904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.282904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.082904 (E_RNA) where: Base-Base interactions energy: -395.120 where: short stacking energy: -154.262 Base-Backbone interact. energy: 4.767 local terms energy: -198.729970 where: bonds (distance) C4'-P energy: -36.966 bonds (distance) P-C4' energy: -47.950 flat angles C4'-P-C4' energy: -36.779 flat angles P-C4'-P energy: -34.314 tors. eta vs tors. theta energy: -42.722 Dist. restrs. and SS energy: -124.200 (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: 9 ===================================== Write number: 25 Temperature: 1.250000 Total energy: -707.792970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.792970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.592970 (E_RNA) where: Base-Base interactions energy: -391.898 where: short stacking energy: -150.731 Base-Backbone interact. energy: 5.315 local terms energy: -197.010212 where: bonds (distance) C4'-P energy: -39.040 bonds (distance) P-C4' energy: -47.921 flat angles C4'-P-C4' energy: -35.594 flat angles P-C4'-P energy: -33.492 tors. eta vs tors. theta energy: -40.964 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 25 Temperature: 1.300000 Total energy: -703.978266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.978266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.778266 (E_RNA) where: Base-Base interactions energy: -387.058 where: short stacking energy: -144.733 Base-Backbone interact. energy: 4.986 local terms energy: -197.706325 where: bonds (distance) C4'-P energy: -38.581 bonds (distance) P-C4' energy: -48.172 flat angles C4'-P-C4' energy: -36.761 flat angles P-C4'-P energy: -31.701 tors. eta vs tors. theta energy: -42.491 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 25 Temperature: 1.350000 Total energy: -694.494651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.494651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.294651 (E_RNA) where: Base-Base interactions energy: -379.378 where: short stacking energy: -141.829 Base-Backbone interact. energy: 5.377 local terms energy: -196.293873 where: bonds (distance) C4'-P energy: -37.649 bonds (distance) P-C4' energy: -48.172 flat angles C4'-P-C4' energy: -36.567 flat angles P-C4'-P energy: -34.208 tors. eta vs tors. theta energy: -39.698 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 26 Temperature: 0.900000 Total energy: -715.686633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.686633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.486633 (E_RNA) where: Base-Base interactions energy: -398.483 where: short stacking energy: -148.006 Base-Backbone interact. energy: 5.722 local terms energy: -198.725057 where: bonds (distance) C4'-P energy: -40.348 bonds (distance) P-C4' energy: -47.713 flat angles C4'-P-C4' energy: -35.352 flat angles P-C4'-P energy: -33.541 tors. eta vs tors. theta energy: -41.771 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 26 Temperature: 0.950000 Total energy: -721.050531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.050531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.850531 (E_RNA) where: Base-Base interactions energy: -403.244 where: short stacking energy: -149.602 Base-Backbone interact. energy: 5.238 local terms energy: -198.844934 where: bonds (distance) C4'-P energy: -39.984 bonds (distance) P-C4' energy: -47.428 flat angles C4'-P-C4' energy: -35.878 flat angles P-C4'-P energy: -33.182 tors. eta vs tors. theta energy: -42.373 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 26 Temperature: 1.000000 Total energy: -715.905324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.905324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.705324 (E_RNA) where: Base-Base interactions energy: -397.525 where: short stacking energy: -153.887 Base-Backbone interact. energy: 5.070 local terms energy: -199.250240 where: bonds (distance) C4'-P energy: -39.139 bonds (distance) P-C4' energy: -46.388 flat angles C4'-P-C4' energy: -36.818 flat angles P-C4'-P energy: -33.883 tors. eta vs tors. theta energy: -43.023 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 26 Temperature: 1.050000 Total energy: -715.596414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.596414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.396414 (E_RNA) where: Base-Base interactions energy: -399.998 where: short stacking energy: -156.561 Base-Backbone interact. energy: 5.375 local terms energy: -196.772778 where: bonds (distance) C4'-P energy: -37.939 bonds (distance) P-C4' energy: -47.943 flat angles C4'-P-C4' energy: -35.407 flat angles P-C4'-P energy: -33.456 tors. eta vs tors. theta energy: -42.028 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 26 Temperature: 1.100000 Total energy: -716.791699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.791699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.591699 (E_RNA) where: Base-Base interactions energy: -397.943 where: short stacking energy: -153.977 Base-Backbone interact. energy: 5.358 local terms energy: -200.007518 where: bonds (distance) C4'-P energy: -39.938 bonds (distance) P-C4' energy: -47.915 flat angles C4'-P-C4' energy: -36.142 flat angles P-C4'-P energy: -33.077 tors. eta vs tors. theta energy: -42.936 Dist. restrs. and SS energy: -124.200 (S_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: 26 Temperature: 1.150000 Total energy: -703.801286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.801286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.601286 (E_RNA) where: Base-Base interactions energy: -391.701 where: short stacking energy: -143.823 Base-Backbone interact. energy: 5.358 local terms energy: -193.258575 where: bonds (distance) C4'-P energy: -40.348 bonds (distance) P-C4' energy: -46.973 flat angles C4'-P-C4' energy: -36.357 flat angles P-C4'-P energy: -34.206 tors. eta vs tors. theta energy: -35.374 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 26 Temperature: 1.200000 Total energy: -699.360612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.360612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.160612 (E_RNA) where: Base-Base interactions energy: -387.521 where: short stacking energy: -146.070 Base-Backbone interact. energy: 5.330 local terms energy: -192.969906 where: bonds (distance) C4'-P energy: -37.661 bonds (distance) P-C4' energy: -47.707 flat angles C4'-P-C4' energy: -33.847 flat angles P-C4'-P energy: -32.559 tors. eta vs tors. theta energy: -41.196 Dist. restrs. and SS energy: -124.200 (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: 2 ===================================== Write number: 26 Temperature: 1.250000 Total energy: -712.497858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.497858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.297858 (E_RNA) where: Base-Base interactions energy: -396.378 where: short stacking energy: -155.114 Base-Backbone interact. energy: 5.375 local terms energy: -197.295538 where: bonds (distance) C4'-P energy: -39.397 bonds (distance) P-C4' energy: -46.636 flat angles C4'-P-C4' energy: -35.274 flat angles P-C4'-P energy: -33.560 tors. eta vs tors. theta energy: -42.428 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 26 Temperature: 1.300000 Total energy: -708.833045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.833045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.633045 (E_RNA) where: Base-Base interactions energy: -396.532 where: short stacking energy: -152.954 Base-Backbone interact. energy: 5.288 local terms energy: -193.389283 where: bonds (distance) C4'-P energy: -40.249 bonds (distance) P-C4' energy: -45.548 flat angles C4'-P-C4' energy: -36.361 flat angles P-C4'-P energy: -28.800 tors. eta vs tors. theta energy: -42.432 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 26 Temperature: 1.350000 Total energy: -695.260310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.260310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.060310 (E_RNA) where: Base-Base interactions energy: -389.246 where: short stacking energy: -143.935 Base-Backbone interact. energy: 5.457 local terms energy: -187.271249 where: bonds (distance) C4'-P energy: -37.781 bonds (distance) P-C4' energy: -47.030 flat angles C4'-P-C4' energy: -28.715 flat angles P-C4'-P energy: -34.126 tors. eta vs tors. theta energy: -39.619 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 27 Temperature: 0.900000 Total energy: -712.968316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.968316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.768316 (E_RNA) where: Base-Base interactions energy: -395.790 where: short stacking energy: -147.939 Base-Backbone interact. energy: 5.176 local terms energy: -198.154040 where: bonds (distance) C4'-P energy: -39.645 bonds (distance) P-C4' energy: -48.186 flat angles C4'-P-C4' energy: -36.970 flat angles P-C4'-P energy: -31.115 tors. eta vs tors. theta energy: -42.239 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 27 Temperature: 0.950000 Total energy: -717.729793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.729793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.529793 (E_RNA) where: Base-Base interactions energy: -399.637 where: short stacking energy: -151.050 Base-Backbone interact. energy: 5.281 local terms energy: -199.173703 where: bonds (distance) C4'-P energy: -40.116 bonds (distance) P-C4' energy: -47.256 flat angles C4'-P-C4' energy: -36.959 flat angles P-C4'-P energy: -32.410 tors. eta vs tors. theta energy: -42.433 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 27 Temperature: 1.000000 Total energy: -710.133765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.133765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.933765 (E_RNA) where: Base-Base interactions energy: -393.498 where: short stacking energy: -144.272 Base-Backbone interact. energy: 5.206 local terms energy: -197.642365 where: bonds (distance) C4'-P energy: -40.071 bonds (distance) P-C4' energy: -47.707 flat angles C4'-P-C4' energy: -35.118 flat angles P-C4'-P energy: -33.289 tors. eta vs tors. theta energy: -41.458 Dist. restrs. and SS energy: -124.200 (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: 4 ===================================== Write number: 27 Temperature: 1.050000 Total energy: -707.407901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.407901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.207901 (E_RNA) where: Base-Base interactions energy: -395.538 where: short stacking energy: -143.563 Base-Backbone interact. energy: 4.980 local terms energy: -192.649470 where: bonds (distance) C4'-P energy: -40.133 bonds (distance) P-C4' energy: -47.191 flat angles C4'-P-C4' energy: -32.706 flat angles P-C4'-P energy: -32.078 tors. eta vs tors. theta energy: -40.542 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 27 Temperature: 1.100000 Total energy: -715.078906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.078906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.878906 (E_RNA) where: Base-Base interactions energy: -396.069 where: short stacking energy: -154.609 Base-Backbone interact. energy: 5.574 local terms energy: -200.383499 where: bonds (distance) C4'-P energy: -39.343 bonds (distance) P-C4' energy: -47.946 flat angles C4'-P-C4' energy: -35.156 flat angles P-C4'-P energy: -34.806 tors. eta vs tors. theta energy: -43.132 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 27 Temperature: 1.150000 Total energy: -709.848989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.848989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.648989 (E_RNA) where: Base-Base interactions energy: -395.367 where: short stacking energy: -146.957 Base-Backbone interact. energy: 5.434 local terms energy: -195.716839 where: bonds (distance) C4'-P energy: -38.821 bonds (distance) P-C4' energy: -46.557 flat angles C4'-P-C4' energy: -35.186 flat angles P-C4'-P energy: -32.612 tors. eta vs tors. theta energy: -42.541 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 27 Temperature: 1.200000 Total energy: -716.082532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.082532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.882532 (E_RNA) where: Base-Base interactions energy: -397.855 where: short stacking energy: -154.390 Base-Backbone interact. energy: 5.173 local terms energy: -199.200776 where: bonds (distance) C4'-P energy: -39.823 bonds (distance) P-C4' energy: -46.484 flat angles C4'-P-C4' energy: -36.387 flat angles P-C4'-P energy: -33.579 tors. eta vs tors. theta energy: -42.928 Dist. restrs. and SS energy: -124.200 (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: 2 ===================================== Write number: 27 Temperature: 1.250000 Total energy: -708.047678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.047678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.847678 (E_RNA) where: Base-Base interactions energy: -393.727 where: short stacking energy: -152.538 Base-Backbone interact. energy: 5.662 local terms energy: -195.782857 where: bonds (distance) C4'-P energy: -36.672 bonds (distance) P-C4' energy: -47.235 flat angles C4'-P-C4' energy: -36.021 flat angles P-C4'-P energy: -32.640 tors. eta vs tors. theta energy: -43.216 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 27 Temperature: 1.300000 Total energy: -704.373369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.373369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.173369 (E_RNA) where: Base-Base interactions energy: -391.588 where: short stacking energy: -149.376 Base-Backbone interact. energy: 5.277 local terms energy: -193.862692 where: bonds (distance) C4'-P energy: -39.487 bonds (distance) P-C4' energy: -47.397 flat angles C4'-P-C4' energy: -33.510 flat angles P-C4'-P energy: -32.668 tors. eta vs tors. theta energy: -40.802 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 27 Temperature: 1.350000 Total energy: -695.192590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.192590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.992590 (E_RNA) where: Base-Base interactions energy: -389.544 where: short stacking energy: -140.926 Base-Backbone interact. energy: 8.028 local terms energy: -189.476166 where: bonds (distance) C4'-P energy: -40.124 bonds (distance) P-C4' energy: -47.950 flat angles C4'-P-C4' energy: -35.161 flat angles P-C4'-P energy: -29.735 tors. eta vs tors. theta energy: -36.506 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 28 Temperature: 0.900000 Total energy: -714.255957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.255957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.055957 (E_RNA) where: Base-Base interactions energy: -397.855 where: short stacking energy: -150.699 Base-Backbone interact. energy: 5.451 local terms energy: -197.651372 where: bonds (distance) C4'-P energy: -39.947 bonds (distance) P-C4' energy: -46.636 flat angles C4'-P-C4' energy: -34.223 flat angles P-C4'-P energy: -32.265 tors. eta vs tors. theta energy: -44.581 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 28 Temperature: 0.950000 Total energy: -709.146686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.146686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.946686 (E_RNA) where: Base-Base interactions energy: -390.081 where: short stacking energy: -145.337 Base-Backbone interact. energy: 6.110 local terms energy: -200.975367 where: bonds (distance) C4'-P energy: -39.992 bonds (distance) P-C4' energy: -47.397 flat angles C4'-P-C4' energy: -35.472 flat angles P-C4'-P energy: -34.703 tors. eta vs tors. theta energy: -43.411 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 28 Temperature: 1.000000 Total energy: -712.782529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.782529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.582529 (E_RNA) where: Base-Base interactions energy: -395.179 where: short stacking energy: -155.081 Base-Backbone interact. energy: 5.284 local terms energy: -198.687489 where: bonds (distance) C4'-P energy: -39.947 bonds (distance) P-C4' energy: -46.551 flat angles C4'-P-C4' energy: -35.401 flat angles P-C4'-P energy: -33.330 tors. eta vs tors. theta energy: -43.458 Dist. restrs. and SS energy: -124.200 (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: 4 ===================================== Write number: 28 Temperature: 1.050000 Total energy: -713.827799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.827799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.627799 (E_RNA) where: Base-Base interactions energy: -398.448 where: short stacking energy: -154.121 Base-Backbone interact. energy: 4.953 local terms energy: -196.132893 where: bonds (distance) C4'-P energy: -36.871 bonds (distance) P-C4' energy: -47.685 flat angles C4'-P-C4' energy: -36.056 flat angles P-C4'-P energy: -31.869 tors. eta vs tors. theta energy: -43.652 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 28 Temperature: 1.100000 Total energy: -711.762071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.762071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.562071 (E_RNA) where: Base-Base interactions energy: -398.371 where: short stacking energy: -154.380 Base-Backbone interact. energy: 5.281 local terms energy: -194.471751 where: bonds (distance) C4'-P energy: -36.639 bonds (distance) P-C4' energy: -47.943 flat angles C4'-P-C4' energy: -36.312 flat angles P-C4'-P energy: -30.770 tors. eta vs tors. theta energy: -42.808 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 28 Temperature: 1.150000 Total energy: -709.530381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.530381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.330381 (E_RNA) where: Base-Base interactions energy: -392.327 where: short stacking energy: -150.287 Base-Backbone interact. energy: 5.311 local terms energy: -198.314451 where: bonds (distance) C4'-P energy: -40.356 bonds (distance) P-C4' energy: -47.164 flat angles C4'-P-C4' energy: -36.133 flat angles P-C4'-P energy: -33.388 tors. eta vs tors. theta energy: -41.272 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 28 Temperature: 1.200000 Total energy: -706.775796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.775796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.575796 (E_RNA) where: Base-Base interactions energy: -391.230 where: short stacking energy: -150.800 Base-Backbone interact. energy: 5.617 local terms energy: -196.962614 where: bonds (distance) C4'-P energy: -39.102 bonds (distance) P-C4' energy: -47.449 flat angles C4'-P-C4' energy: -34.935 flat angles P-C4'-P energy: -33.729 tors. eta vs tors. theta energy: -41.748 Dist. restrs. and SS energy: -124.200 (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: 9 ===================================== Write number: 28 Temperature: 1.250000 Total energy: -708.320186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.320186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.120186 (E_RNA) where: Base-Base interactions energy: -393.910 where: short stacking energy: -152.142 Base-Backbone interact. energy: 4.886 local terms energy: -195.095707 where: bonds (distance) C4'-P energy: -38.547 bonds (distance) P-C4' energy: -47.424 flat angles C4'-P-C4' energy: -35.134 flat angles P-C4'-P energy: -33.525 tors. eta vs tors. theta energy: -40.466 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 28 Temperature: 1.300000 Total energy: -701.389732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.389732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.189732 (E_RNA) where: Base-Base interactions energy: -390.137 where: short stacking energy: -148.605 Base-Backbone interact. energy: 5.143 local terms energy: -192.195661 where: bonds (distance) C4'-P energy: -38.982 bonds (distance) P-C4' energy: -48.179 flat angles C4'-P-C4' energy: -32.659 flat angles P-C4'-P energy: -30.278 tors. eta vs tors. theta energy: -42.097 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 28 Temperature: 1.350000 Total energy: -703.392174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.392174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.192174 (E_RNA) where: Base-Base interactions energy: -388.540 where: short stacking energy: -147.106 Base-Backbone interact. energy: 5.192 local terms energy: -195.844305 where: bonds (distance) C4'-P energy: -39.156 bonds (distance) P-C4' energy: -46.744 flat angles C4'-P-C4' energy: -36.534 flat angles P-C4'-P energy: -32.439 tors. eta vs tors. theta energy: -40.972 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 29 Temperature: 0.900000 Total energy: -712.870557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.870557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.670557 (E_RNA) where: Base-Base interactions energy: -397.263 where: short stacking energy: -151.109 Base-Backbone interact. energy: 5.451 local terms energy: -196.858463 where: bonds (distance) C4'-P energy: -39.938 bonds (distance) P-C4' energy: -46.875 flat angles C4'-P-C4' energy: -34.738 flat angles P-C4'-P energy: -31.480 tors. eta vs tors. theta energy: -43.826 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 29 Temperature: 0.950000 Total energy: -712.570568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.570568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.370568 (E_RNA) where: Base-Base interactions energy: -396.064 where: short stacking energy: -154.020 Base-Backbone interact. energy: 4.856 local terms energy: -197.162262 where: bonds (distance) C4'-P energy: -39.219 bonds (distance) P-C4' energy: -47.256 flat angles C4'-P-C4' energy: -35.120 flat angles P-C4'-P energy: -32.228 tors. eta vs tors. theta energy: -43.339 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 29 Temperature: 1.000000 Total energy: -714.993259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.993259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.793259 (E_RNA) where: Base-Base interactions energy: -399.575 where: short stacking energy: -154.195 Base-Backbone interact. energy: 5.309 local terms energy: -196.527622 where: bonds (distance) C4'-P energy: -39.027 bonds (distance) P-C4' energy: -46.057 flat angles C4'-P-C4' energy: -35.997 flat angles P-C4'-P energy: -32.608 tors. eta vs tors. theta energy: -42.838 Dist. restrs. and SS energy: -124.200 (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: 7 ===================================== Write number: 29 Temperature: 1.050000 Total energy: -714.406592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.406592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.206592 (E_RNA) where: Base-Base interactions energy: -400.561 where: short stacking energy: -148.647 Base-Backbone interact. energy: 5.311 local terms energy: -194.957503 where: bonds (distance) C4'-P energy: -38.109 bonds (distance) P-C4' energy: -47.950 flat angles C4'-P-C4' energy: -36.177 flat angles P-C4'-P energy: -30.748 tors. eta vs tors. theta energy: -41.974 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 29 Temperature: 1.100000 Total energy: -712.436194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.436194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.236194 (E_RNA) where: Base-Base interactions energy: -393.597 where: short stacking energy: -151.995 Base-Backbone interact. energy: 5.280 local terms energy: -199.918376 where: bonds (distance) C4'-P energy: -39.922 bonds (distance) P-C4' energy: -47.492 flat angles C4'-P-C4' energy: -36.235 flat angles P-C4'-P energy: -33.549 tors. eta vs tors. theta energy: -42.720 Dist. restrs. and SS energy: -124.200 (S_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: 29 Temperature: 1.150000 Total energy: -708.522317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.522317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.322317 (E_RNA) where: Base-Base interactions energy: -396.759 where: short stacking energy: -151.536 Base-Backbone interact. energy: 5.261 local terms energy: -192.823969 where: bonds (distance) C4'-P energy: -38.916 bonds (distance) P-C4' energy: -47.496 flat angles C4'-P-C4' energy: -35.921 flat angles P-C4'-P energy: -27.775 tors. eta vs tors. theta energy: -42.717 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 29 Temperature: 1.200000 Total energy: -709.168760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.168760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.968760 (E_RNA) where: Base-Base interactions energy: -389.728 where: short stacking energy: -147.899 Base-Backbone interact. energy: 5.078 local terms energy: -200.318124 where: bonds (distance) C4'-P energy: -39.947 bonds (distance) P-C4' energy: -46.903 flat angles C4'-P-C4' energy: -35.739 flat angles P-C4'-P energy: -34.357 tors. eta vs tors. theta energy: -43.373 Dist. restrs. and SS energy: -124.200 (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: 29 Temperature: 1.250000 Total energy: -705.388287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.388287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.188287 (E_RNA) where: Base-Base interactions energy: -387.435 where: short stacking energy: -146.935 Base-Backbone interact. energy: 5.383 local terms energy: -199.136579 where: bonds (distance) C4'-P energy: -39.165 bonds (distance) P-C4' energy: -47.713 flat angles C4'-P-C4' energy: -36.301 flat angles P-C4'-P energy: -32.933 tors. eta vs tors. theta energy: -43.024 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 29 Temperature: 1.300000 Total energy: -702.618903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.618903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.418903 (E_RNA) where: Base-Base interactions energy: -385.104 where: short stacking energy: -146.153 Base-Backbone interact. energy: 4.285 local terms energy: -197.599661 where: bonds (distance) C4'-P energy: -40.124 bonds (distance) P-C4' energy: -46.219 flat angles C4'-P-C4' energy: -36.856 flat angles P-C4'-P energy: -33.857 tors. eta vs tors. theta energy: -40.543 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 29 Temperature: 1.350000 Total energy: -703.620102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.620102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.420102 (E_RNA) where: Base-Base interactions energy: -386.372 where: short stacking energy: -147.740 Base-Backbone interact. energy: 5.433 local terms energy: -198.481103 where: bonds (distance) C4'-P energy: -39.529 bonds (distance) P-C4' energy: -47.399 flat angles C4'-P-C4' energy: -33.002 flat angles P-C4'-P energy: -33.275 tors. eta vs tors. theta energy: -45.276 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 30 Temperature: 0.900000 Total energy: -717.743568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.743568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.543568 (E_RNA) where: Base-Base interactions energy: -402.106 where: short stacking energy: -147.955 Base-Backbone interact. energy: 5.357 local terms energy: -196.794207 where: bonds (distance) C4'-P energy: -37.985 bonds (distance) P-C4' energy: -47.689 flat angles C4'-P-C4' energy: -35.676 flat angles P-C4'-P energy: -32.739 tors. eta vs tors. theta energy: -42.705 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 30 Temperature: 0.950000 Total energy: -713.944087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.944087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.744087 (E_RNA) where: Base-Base interactions energy: -397.953 where: short stacking energy: -149.925 Base-Backbone interact. energy: 5.698 local terms energy: -197.489348 where: bonds (distance) C4'-P energy: -39.467 bonds (distance) P-C4' energy: -47.167 flat angles C4'-P-C4' energy: -35.984 flat angles P-C4'-P energy: -33.528 tors. eta vs tors. theta energy: -41.344 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 30 Temperature: 1.000000 Total energy: -711.590919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.590919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.390919 (E_RNA) where: Base-Base interactions energy: -395.398 where: short stacking energy: -146.389 Base-Backbone interact. energy: 5.403 local terms energy: -197.395801 where: bonds (distance) C4'-P energy: -40.063 bonds (distance) P-C4' energy: -46.340 flat angles C4'-P-C4' energy: -35.948 flat angles P-C4'-P energy: -32.420 tors. eta vs tors. theta energy: -42.625 Dist. restrs. and SS energy: -124.200 (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: 6 ===================================== Write number: 30 Temperature: 1.050000 Total energy: -715.718584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.718584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.518584 (E_RNA) where: Base-Base interactions energy: -397.146 where: short stacking energy: -155.328 Base-Backbone interact. energy: 5.293 local terms energy: -199.666236 where: bonds (distance) C4'-P energy: -39.139 bonds (distance) P-C4' energy: -47.946 flat angles C4'-P-C4' energy: -35.711 flat angles P-C4'-P energy: -33.862 tors. eta vs tors. theta energy: -43.008 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 30 Temperature: 1.100000 Total energy: -707.965581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.965581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.765581 (E_RNA) where: Base-Base interactions energy: -386.213 where: short stacking energy: -149.939 Base-Backbone interact. energy: 4.639 local terms energy: -202.191146 where: bonds (distance) C4'-P energy: -40.472 bonds (distance) P-C4' energy: -47.943 flat angles C4'-P-C4' energy: -35.744 flat angles P-C4'-P energy: -34.660 tors. eta vs tors. theta energy: -43.372 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 30 Temperature: 1.150000 Total energy: -700.336211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.336211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.136211 (E_RNA) where: Base-Base interactions energy: -385.636 where: short stacking energy: -147.890 Base-Backbone interact. energy: 5.288 local terms energy: -195.788318 where: bonds (distance) C4'-P energy: -39.868 bonds (distance) P-C4' energy: -47.950 flat angles C4'-P-C4' energy: -35.722 flat angles P-C4'-P energy: -30.268 tors. eta vs tors. theta energy: -41.980 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 30 Temperature: 1.200000 Total energy: -706.988985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.988985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.788985 (E_RNA) where: Base-Base interactions energy: -391.740 where: short stacking energy: -145.663 Base-Backbone interact. energy: 5.311 local terms energy: -196.359573 where: bonds (distance) C4'-P energy: -38.581 bonds (distance) P-C4' energy: -47.403 flat angles C4'-P-C4' energy: -35.512 flat angles P-C4'-P energy: -33.594 tors. eta vs tors. theta energy: -41.271 Dist. restrs. and SS energy: -124.200 (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: 5 ===================================== Write number: 30 Temperature: 1.250000 Total energy: -708.732507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.732507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.532507 (E_RNA) where: Base-Base interactions energy: -395.833 where: short stacking energy: -144.997 Base-Backbone interact. energy: 5.335 local terms energy: -194.034150 where: bonds (distance) C4'-P energy: -39.209 bonds (distance) P-C4' energy: -48.182 flat angles C4'-P-C4' energy: -33.131 flat angles P-C4'-P energy: -33.682 tors. eta vs tors. theta energy: -39.830 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 30 Temperature: 1.300000 Total energy: -712.154010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.154010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.954010 (E_RNA) where: Base-Base interactions energy: -396.331 where: short stacking energy: -153.890 Base-Backbone interact. energy: 5.257 local terms energy: -196.880567 where: bonds (distance) C4'-P energy: -39.371 bonds (distance) P-C4' energy: -47.499 flat angles C4'-P-C4' energy: -35.963 flat angles P-C4'-P energy: -31.344 tors. eta vs tors. theta energy: -42.704 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 30 Temperature: 1.350000 Total energy: -703.677316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.677316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.477316 (E_RNA) where: Base-Base interactions energy: -388.534 where: short stacking energy: -147.423 Base-Backbone interact. energy: 5.404 local terms energy: -196.347465 where: bonds (distance) C4'-P energy: -39.760 bonds (distance) P-C4' energy: -47.489 flat angles C4'-P-C4' energy: -33.997 flat angles P-C4'-P energy: -32.569 tors. eta vs tors. theta energy: -42.532 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 31 Temperature: 0.900000 Total energy: -715.476966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.476966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.276966 (E_RNA) where: Base-Base interactions energy: -398.864 where: short stacking energy: -147.918 Base-Backbone interact. energy: 4.878 local terms energy: -197.290976 where: bonds (distance) C4'-P energy: -40.054 bonds (distance) P-C4' energy: -47.238 flat angles C4'-P-C4' energy: -35.377 flat angles P-C4'-P energy: -32.033 tors. eta vs tors. theta energy: -42.588 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 31 Temperature: 0.950000 Total energy: -716.528288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.528288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.328288 (E_RNA) where: Base-Base interactions energy: -399.273 where: short stacking energy: -153.390 Base-Backbone interact. energy: 5.312 local terms energy: -198.367636 where: bonds (distance) C4'-P energy: -40.117 bonds (distance) P-C4' energy: -47.943 flat angles C4'-P-C4' energy: -34.414 flat angles P-C4'-P energy: -31.858 tors. eta vs tors. theta energy: -44.036 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 31 Temperature: 1.000000 Total energy: -711.429121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.429121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.229121 (E_RNA) where: Base-Base interactions energy: -393.069 where: short stacking energy: -149.567 Base-Backbone interact. energy: 5.491 local terms energy: -199.651170 where: bonds (distance) C4'-P energy: -39.645 bonds (distance) P-C4' energy: -46.744 flat angles C4'-P-C4' energy: -35.336 flat angles P-C4'-P energy: -35.118 tors. eta vs tors. theta energy: -42.808 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 31 Temperature: 1.050000 Total energy: -714.238967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.238967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.038967 (E_RNA) where: Base-Base interactions energy: -397.765 where: short stacking energy: -152.768 Base-Backbone interact. energy: 5.454 local terms energy: -197.727988 where: bonds (distance) C4'-P energy: -39.761 bonds (distance) P-C4' energy: -47.939 flat angles C4'-P-C4' energy: -35.436 flat angles P-C4'-P energy: -32.112 tors. eta vs tors. theta energy: -42.480 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 31 Temperature: 1.100000 Total energy: -709.220241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.220241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.020241 (E_RNA) where: Base-Base interactions energy: -393.240 where: short stacking energy: -153.954 Base-Backbone interact. energy: 5.063 local terms energy: -196.843589 where: bonds (distance) C4'-P energy: -39.877 bonds (distance) P-C4' energy: -48.176 flat angles C4'-P-C4' energy: -34.213 flat angles P-C4'-P energy: -33.310 tors. eta vs tors. theta energy: -41.268 Dist. restrs. and SS energy: -124.200 (S_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: 31 Temperature: 1.150000 Total energy: -710.933870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.933870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.733870 (E_RNA) where: Base-Base interactions energy: -392.304 where: short stacking energy: -150.085 Base-Backbone interact. energy: 5.360 local terms energy: -199.790486 where: bonds (distance) C4'-P energy: -39.761 bonds (distance) P-C4' energy: -47.492 flat angles C4'-P-C4' energy: -36.885 flat angles P-C4'-P energy: -33.540 tors. eta vs tors. theta energy: -42.113 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 31 Temperature: 1.200000 Total energy: -708.078875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.078875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.878875 (E_RNA) where: Base-Base interactions energy: -394.773 where: short stacking energy: -146.398 Base-Backbone interact. energy: 5.258 local terms energy: -194.363469 where: bonds (distance) C4'-P energy: -38.204 bonds (distance) P-C4' energy: -47.452 flat angles C4'-P-C4' energy: -36.935 flat angles P-C4'-P energy: -33.565 tors. eta vs tors. theta energy: -38.207 Dist. restrs. and SS energy: -124.200 (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: 3 ===================================== Write number: 31 Temperature: 1.250000 Total energy: -710.494098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.494098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.294098 (E_RNA) where: Base-Base interactions energy: -399.310 where: short stacking energy: -144.633 Base-Backbone interact. energy: 5.134 local terms energy: -192.118344 where: bonds (distance) C4'-P energy: -37.604 bonds (distance) P-C4' energy: -47.241 flat angles C4'-P-C4' energy: -35.456 flat angles P-C4'-P energy: -31.699 tors. eta vs tors. theta energy: -40.118 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 31 Temperature: 1.300000 Total energy: -710.012926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.012926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.812926 (E_RNA) where: Base-Base interactions energy: -397.123 where: short stacking energy: -144.178 Base-Backbone interact. energy: 4.812 local terms energy: -193.501553 where: bonds (distance) C4'-P energy: -40.348 bonds (distance) P-C4' energy: -44.760 flat angles C4'-P-C4' energy: -36.145 flat angles P-C4'-P energy: -32.502 tors. eta vs tors. theta energy: -39.746 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 31 Temperature: 1.350000 Total energy: -696.098596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.098596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.898596 (E_RNA) where: Base-Base interactions energy: -380.886 where: short stacking energy: -146.428 Base-Backbone interact. energy: 5.403 local terms energy: -196.415913 where: bonds (distance) C4'-P energy: -39.645 bonds (distance) P-C4' energy: -44.789 flat angles C4'-P-C4' energy: -35.813 flat angles P-C4'-P energy: -32.978 tors. eta vs tors. theta energy: -43.190 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 32 Temperature: 0.900000 Total energy: -717.197650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.197650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.997650 (E_RNA) where: Base-Base interactions energy: -398.600 where: short stacking energy: -147.276 Base-Backbone interact. energy: 5.396 local terms energy: -199.794078 where: bonds (distance) C4'-P energy: -39.645 bonds (distance) P-C4' energy: -47.918 flat angles C4'-P-C4' energy: -36.974 flat angles P-C4'-P energy: -33.747 tors. eta vs tors. theta energy: -41.511 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 32 Temperature: 0.950000 Total energy: -718.273553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.273553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.073553 (E_RNA) where: Base-Base interactions energy: -397.162 where: short stacking energy: -154.259 Base-Backbone interact. energy: 5.330 local terms energy: -202.241615 where: bonds (distance) C4'-P energy: -40.240 bonds (distance) P-C4' energy: -47.918 flat angles C4'-P-C4' energy: -36.990 flat angles P-C4'-P energy: -33.819 tors. eta vs tors. theta energy: -43.275 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 32 Temperature: 1.000000 Total energy: -717.425646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.425646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.225646 (E_RNA) where: Base-Base interactions energy: -398.241 where: short stacking energy: -153.990 Base-Backbone interact. energy: 4.293 local terms energy: -199.276909 where: bonds (distance) C4'-P energy: -39.545 bonds (distance) P-C4' energy: -47.657 flat angles C4'-P-C4' energy: -35.844 flat angles P-C4'-P energy: -34.058 tors. eta vs tors. theta energy: -42.173 Dist. restrs. and SS energy: -124.200 (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: 7 ===================================== Write number: 32 Temperature: 1.050000 Total energy: -717.565461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.565461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.365461 (E_RNA) where: Base-Base interactions energy: -399.449 where: short stacking energy: -154.080 Base-Backbone interact. energy: 5.004 local terms energy: -198.920653 where: bonds (distance) C4'-P energy: -39.777 bonds (distance) P-C4' energy: -47.946 flat angles C4'-P-C4' energy: -36.581 flat angles P-C4'-P energy: -31.230 tors. eta vs tors. theta energy: -43.386 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 32 Temperature: 1.100000 Total energy: -717.298206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.298206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.098206 (E_RNA) where: Base-Base interactions energy: -405.134 where: short stacking energy: -149.490 Base-Backbone interact. energy: 5.371 local terms energy: -193.334945 where: bonds (distance) C4'-P energy: -38.813 bonds (distance) P-C4' energy: -47.136 flat angles C4'-P-C4' energy: -34.140 flat angles P-C4'-P energy: -33.199 tors. eta vs tors. theta energy: -40.047 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 32 Temperature: 1.150000 Total energy: -708.173934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.173934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.973934 (E_RNA) where: Base-Base interactions energy: -396.374 where: short stacking energy: -144.556 Base-Backbone interact. energy: 5.361 local terms energy: -192.961199 where: bonds (distance) C4'-P energy: -37.098 bonds (distance) P-C4' energy: -47.950 flat angles C4'-P-C4' energy: -35.845 flat angles P-C4'-P energy: -33.177 tors. eta vs tors. theta energy: -38.892 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 32 Temperature: 1.200000 Total energy: -712.172211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.172211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.972211 (E_RNA) where: Base-Base interactions energy: -400.831 where: short stacking energy: -149.124 Base-Backbone interact. energy: 5.240 local terms energy: -192.381593 where: bonds (distance) C4'-P energy: -39.139 bonds (distance) P-C4' energy: -48.179 flat angles C4'-P-C4' energy: -33.847 flat angles P-C4'-P energy: -31.885 tors. eta vs tors. theta energy: -39.331 Dist. restrs. and SS energy: -124.200 (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: 4 ===================================== Write number: 32 Temperature: 1.250000 Total energy: -704.497220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.497220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.297220 (E_RNA) where: Base-Base interactions energy: -389.296 where: short stacking energy: -154.173 Base-Backbone interact. energy: 4.852 local terms energy: -195.853369 where: bonds (distance) C4'-P energy: -39.512 bonds (distance) P-C4' energy: -47.012 flat angles C4'-P-C4' energy: -34.637 flat angles P-C4'-P energy: -32.430 tors. eta vs tors. theta energy: -42.262 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 32 Temperature: 1.300000 Total energy: -704.988688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.988688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.788688 (E_RNA) where: Base-Base interactions energy: -388.073 where: short stacking energy: -150.087 Base-Backbone interact. energy: 5.257 local terms energy: -197.972671 where: bonds (distance) C4'-P energy: -39.537 bonds (distance) P-C4' energy: -46.462 flat angles C4'-P-C4' energy: -36.394 flat angles P-C4'-P energy: -32.742 tors. eta vs tors. theta energy: -42.837 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 32 Temperature: 1.350000 Total energy: -701.484668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.484668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.284668 (E_RNA) where: Base-Base interactions energy: -388.298 where: short stacking energy: -147.138 Base-Backbone interact. energy: 5.320 local terms energy: -194.306322 where: bonds (distance) C4'-P energy: -35.765 bonds (distance) P-C4' energy: -48.172 flat angles C4'-P-C4' energy: -35.394 flat angles P-C4'-P energy: -32.799 tors. eta vs tors. theta energy: -42.176 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 33 Temperature: 0.900000 Total energy: -711.730653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.730653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.530653 (E_RNA) where: Base-Base interactions energy: -397.458 where: short stacking energy: -145.779 Base-Backbone interact. energy: 5.613 local terms energy: -195.686477 where: bonds (distance) C4'-P energy: -39.503 bonds (distance) P-C4' energy: -47.238 flat angles C4'-P-C4' energy: -34.200 flat angles P-C4'-P energy: -34.864 tors. eta vs tors. theta energy: -39.881 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 33 Temperature: 0.950000 Total energy: -720.073115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.073115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.873115 (E_RNA) where: Base-Base interactions energy: -401.774 where: short stacking energy: -155.766 Base-Backbone interact. energy: 4.399 local terms energy: -198.497940 where: bonds (distance) C4'-P energy: -40.232 bonds (distance) P-C4' energy: -47.918 flat angles C4'-P-C4' energy: -34.341 flat angles P-C4'-P energy: -32.972 tors. eta vs tors. theta energy: -43.034 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 33 Temperature: 1.000000 Total energy: -716.356957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.356957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.156957 (E_RNA) where: Base-Base interactions energy: -396.705 where: short stacking energy: -158.638 Base-Backbone interact. energy: 5.497 local terms energy: -200.948929 where: bonds (distance) C4'-P energy: -40.456 bonds (distance) P-C4' energy: -47.428 flat angles C4'-P-C4' energy: -35.991 flat angles P-C4'-P energy: -34.932 tors. eta vs tors. theta energy: -42.142 Dist. restrs. and SS energy: -124.200 (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: 7 ===================================== Write number: 33 Temperature: 1.050000 Total energy: -717.626875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.626875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.426875 (E_RNA) where: Base-Base interactions energy: -400.438 where: short stacking energy: -157.752 Base-Backbone interact. energy: 4.470 local terms energy: -197.458995 where: bonds (distance) C4'-P energy: -39.085 bonds (distance) P-C4' energy: -46.618 flat angles C4'-P-C4' energy: -36.042 flat angles P-C4'-P energy: -32.231 tors. eta vs tors. theta energy: -43.483 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 33 Temperature: 1.100000 Total energy: -711.591135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.591135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.391135 (E_RNA) where: Base-Base interactions energy: -394.271 where: short stacking energy: -153.054 Base-Backbone interact. energy: 3.712 local terms energy: -196.832115 where: bonds (distance) C4'-P energy: -40.348 bonds (distance) P-C4' energy: -48.182 flat angles C4'-P-C4' energy: -35.917 flat angles P-C4'-P energy: -30.970 tors. eta vs tors. theta energy: -41.414 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 33 Temperature: 1.150000 Total energy: -708.662123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.662123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.462123 (E_RNA) where: Base-Base interactions energy: -395.993 where: short stacking energy: -152.804 Base-Backbone interact. energy: 5.367 local terms energy: -193.835955 where: bonds (distance) C4'-P energy: -39.529 bonds (distance) P-C4' energy: -47.263 flat angles C4'-P-C4' energy: -32.288 flat angles P-C4'-P energy: -31.148 tors. eta vs tors. theta energy: -43.609 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 33 Temperature: 1.200000 Total energy: -705.194018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.194018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.994018 (E_RNA) where: Base-Base interactions energy: -393.833 where: short stacking energy: -146.631 Base-Backbone interact. energy: 5.368 local terms energy: -192.528785 where: bonds (distance) C4'-P energy: -38.730 bonds (distance) P-C4' energy: -48.179 flat angles C4'-P-C4' energy: -33.258 flat angles P-C4'-P energy: -33.419 tors. eta vs tors. theta energy: -38.944 Dist. restrs. and SS energy: -124.200 (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: 9 ===================================== Write number: 33 Temperature: 1.250000 Total energy: -708.347021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.347021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.147021 (E_RNA) where: Base-Base interactions energy: -394.716 where: short stacking energy: -150.447 Base-Backbone interact. energy: 5.269 local terms energy: -194.699800 where: bonds (distance) C4'-P energy: -37.400 bonds (distance) P-C4' energy: -45.378 flat angles C4'-P-C4' energy: -36.424 flat angles P-C4'-P energy: -33.816 tors. eta vs tors. theta energy: -41.682 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 33 Temperature: 1.300000 Total energy: -704.369600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.369600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.169600 (E_RNA) where: Base-Base interactions energy: -392.494 where: short stacking energy: -152.120 Base-Backbone interact. energy: 5.842 local terms energy: -193.518190 where: bonds (distance) C4'-P energy: -40.117 bonds (distance) P-C4' energy: -43.667 flat angles C4'-P-C4' energy: -33.780 flat angles P-C4'-P energy: -32.559 tors. eta vs tors. theta energy: -43.396 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 33 Temperature: 1.350000 Total energy: -693.595909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.595909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.395909 (E_RNA) where: Base-Base interactions energy: -378.844 where: short stacking energy: -143.685 Base-Backbone interact. energy: 5.447 local terms energy: -195.998993 where: bonds (distance) C4'-P energy: -40.240 bonds (distance) P-C4' energy: -46.882 flat angles C4'-P-C4' energy: -36.189 flat angles P-C4'-P energy: -31.170 tors. eta vs tors. theta energy: -41.517 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 34 Temperature: 0.900000 Total energy: -720.982892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.982892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.782892 (E_RNA) where: Base-Base interactions energy: -405.175 where: short stacking energy: -156.754 Base-Backbone interact. energy: 5.469 local terms energy: -197.076290 where: bonds (distance) C4'-P energy: -38.908 bonds (distance) P-C4' energy: -46.881 flat angles C4'-P-C4' energy: -35.031 flat angles P-C4'-P energy: -34.100 tors. eta vs tors. theta energy: -42.156 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 34 Temperature: 0.950000 Total energy: -717.714067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.714067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.514067 (E_RNA) where: Base-Base interactions energy: -398.026 where: short stacking energy: -154.817 Base-Backbone interact. energy: 2.712 local terms energy: -198.200306 where: bonds (distance) C4'-P energy: -37.992 bonds (distance) P-C4' energy: -47.943 flat angles C4'-P-C4' energy: -36.337 flat angles P-C4'-P energy: -33.472 tors. eta vs tors. theta energy: -42.456 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 34 Temperature: 1.000000 Total energy: -716.255320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.255320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.055320 (E_RNA) where: Base-Base interactions energy: -397.062 where: short stacking energy: -154.868 Base-Backbone interact. energy: 5.337 local terms energy: -200.329660 where: bonds (distance) C4'-P energy: -39.930 bonds (distance) P-C4' energy: -47.915 flat angles C4'-P-C4' energy: -36.508 flat angles P-C4'-P energy: -32.793 tors. eta vs tors. theta energy: -43.184 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 34 Temperature: 1.050000 Total energy: -715.539717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.539717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.339717 (E_RNA) where: Base-Base interactions energy: -397.304 where: short stacking energy: -153.775 Base-Backbone interact. energy: 5.331 local terms energy: -199.366132 where: bonds (distance) C4'-P energy: -39.893 bonds (distance) P-C4' energy: -47.918 flat angles C4'-P-C4' energy: -34.902 flat angles P-C4'-P energy: -33.522 tors. eta vs tors. theta energy: -43.131 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 34 Temperature: 1.100000 Total energy: -712.198294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.198294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.998294 (E_RNA) where: Base-Base interactions energy: -398.095 where: short stacking energy: -149.607 Base-Backbone interact. energy: 5.379 local terms energy: -195.282084 where: bonds (distance) C4'-P energy: -37.244 bonds (distance) P-C4' energy: -47.256 flat angles C4'-P-C4' energy: -34.197 flat angles P-C4'-P energy: -31.923 tors. eta vs tors. theta energy: -44.662 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 34 Temperature: 1.150000 Total energy: -714.125901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.125901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.925901 (E_RNA) where: Base-Base interactions energy: -396.955 where: short stacking energy: -153.695 Base-Backbone interact. energy: 5.285 local terms energy: -198.256357 where: bonds (distance) C4'-P energy: -38.163 bonds (distance) P-C4' energy: -47.489 flat angles C4'-P-C4' energy: -36.783 flat angles P-C4'-P energy: -33.788 tors. eta vs tors. theta energy: -42.034 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 34 Temperature: 1.200000 Total energy: -718.251887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.251887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.051887 (E_RNA) where: Base-Base interactions energy: -400.223 where: short stacking energy: -149.740 Base-Backbone interact. energy: 4.348 local terms energy: -198.177443 where: bonds (distance) C4'-P energy: -38.659 bonds (distance) P-C4' energy: -47.707 flat angles C4'-P-C4' energy: -36.409 flat angles P-C4'-P energy: -34.116 tors. eta vs tors. theta energy: -41.286 Dist. restrs. and SS energy: -124.200 (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: 6 ===================================== Write number: 34 Temperature: 1.250000 Total energy: -706.891457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.891457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.691457 (E_RNA) where: Base-Base interactions energy: -389.964 where: short stacking energy: -151.688 Base-Backbone interact. energy: 5.333 local terms energy: -198.060714 where: bonds (distance) C4'-P energy: -38.340 bonds (distance) P-C4' energy: -47.682 flat angles C4'-P-C4' energy: -33.073 flat angles P-C4'-P energy: -34.040 tors. eta vs tors. theta energy: -44.927 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 34 Temperature: 1.300000 Total energy: -703.768392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.768392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.568392 (E_RNA) where: Base-Base interactions energy: -389.049 where: short stacking energy: -151.557 Base-Backbone interact. energy: 5.286 local terms energy: -195.805066 where: bonds (distance) C4'-P energy: -38.987 bonds (distance) P-C4' energy: -47.492 flat angles C4'-P-C4' energy: -35.558 flat angles P-C4'-P energy: -33.792 tors. eta vs tors. theta energy: -39.975 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 34 Temperature: 1.350000 Total energy: -701.741477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.741477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.541477 (E_RNA) where: Base-Base interactions energy: -384.192 where: short stacking energy: -150.367 Base-Backbone interact. energy: 5.317 local terms energy: -198.666125 where: bonds (distance) C4'-P energy: -39.317 bonds (distance) P-C4' energy: -46.698 flat angles C4'-P-C4' energy: -34.725 flat angles P-C4'-P energy: -34.169 tors. eta vs tors. theta energy: -43.757 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 35 Temperature: 0.900000 Total energy: -717.281687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.281687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.081687 (E_RNA) where: Base-Base interactions energy: -400.563 where: short stacking energy: -156.297 Base-Backbone interact. energy: 4.539 local terms energy: -197.057535 where: bonds (distance) C4'-P energy: -37.765 bonds (distance) P-C4' energy: -46.576 flat angles C4'-P-C4' energy: -37.186 flat angles P-C4'-P energy: -32.731 tors. eta vs tors. theta energy: -42.800 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 35 Temperature: 0.950000 Total energy: -719.720856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.720856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.520856 (E_RNA) where: Base-Base interactions energy: -400.822 where: short stacking energy: -154.444 Base-Backbone interact. energy: 5.306 local terms energy: -200.005766 where: bonds (distance) C4'-P energy: -39.251 bonds (distance) P-C4' energy: -47.918 flat angles C4'-P-C4' energy: -36.184 flat angles P-C4'-P energy: -34.337 tors. eta vs tors. theta energy: -42.315 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 35 Temperature: 1.000000 Total energy: -714.613531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.613531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.413531 (E_RNA) where: Base-Base interactions energy: -398.365 where: short stacking energy: -152.839 Base-Backbone interact. energy: 6.993 local terms energy: -199.042035 where: bonds (distance) C4'-P energy: -39.583 bonds (distance) P-C4' energy: -47.918 flat angles C4'-P-C4' energy: -35.243 flat angles P-C4'-P energy: -33.613 tors. eta vs tors. theta energy: -42.686 Dist. restrs. and SS energy: -124.200 (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: 3 ===================================== Write number: 35 Temperature: 1.050000 Total energy: -710.722778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.722778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.522778 (E_RNA) where: Base-Base interactions energy: -396.640 where: short stacking energy: -153.461 Base-Backbone interact. energy: 5.433 local terms energy: -195.315691 where: bonds (distance) C4'-P energy: -38.067 bonds (distance) P-C4' energy: -47.496 flat angles C4'-P-C4' energy: -32.843 flat angles P-C4'-P energy: -32.994 tors. eta vs tors. theta energy: -43.916 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 35 Temperature: 1.100000 Total energy: -713.990565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.990565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.790565 (E_RNA) where: Base-Base interactions energy: -396.363 where: short stacking energy: -154.237 Base-Backbone interact. energy: 4.317 local terms energy: -197.744967 where: bonds (distance) C4'-P energy: -38.874 bonds (distance) P-C4' energy: -47.449 flat angles C4'-P-C4' energy: -35.634 flat angles P-C4'-P energy: -33.072 tors. eta vs tors. theta energy: -42.716 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 35 Temperature: 1.150000 Total energy: -711.890090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.890090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.690090 (E_RNA) where: Base-Base interactions energy: -394.496 where: short stacking energy: -153.874 Base-Backbone interact. energy: 5.459 local terms energy: -198.653714 where: bonds (distance) C4'-P energy: -39.537 bonds (distance) P-C4' energy: -48.182 flat angles C4'-P-C4' energy: -35.457 flat angles P-C4'-P energy: -31.627 tors. eta vs tors. theta energy: -43.850 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 35 Temperature: 1.200000 Total energy: -712.738771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.738771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.538771 (E_RNA) where: Base-Base interactions energy: -397.905 where: short stacking energy: -154.079 Base-Backbone interact. energy: 5.313 local terms energy: -195.946795 where: bonds (distance) C4'-P energy: -39.139 bonds (distance) P-C4' energy: -47.657 flat angles C4'-P-C4' energy: -36.814 flat angles P-C4'-P energy: -31.955 tors. eta vs tors. theta energy: -40.382 Dist. restrs. and SS energy: -124.200 (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: 5 ===================================== Write number: 35 Temperature: 1.250000 Total energy: -703.187506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.187506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.987506 (E_RNA) where: Base-Base interactions energy: -389.540 where: short stacking energy: -144.417 Base-Backbone interact. energy: 5.429 local terms energy: -194.876629 where: bonds (distance) C4'-P energy: -38.216 bonds (distance) P-C4' energy: -47.499 flat angles C4'-P-C4' energy: -36.721 flat angles P-C4'-P energy: -30.952 tors. eta vs tors. theta energy: -41.488 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 35 Temperature: 1.300000 Total energy: -699.131602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.131602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.931602 (E_RNA) where: Base-Base interactions energy: -391.892 where: short stacking energy: -140.645 Base-Backbone interact. energy: 5.002 local terms energy: -188.041354 where: bonds (distance) C4'-P energy: -39.156 bonds (distance) P-C4' energy: -47.023 flat angles C4'-P-C4' energy: -33.761 flat angles P-C4'-P energy: -32.598 tors. eta vs tors. theta energy: -35.504 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 35 Temperature: 1.350000 Total energy: -710.716536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.716536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.516536 (E_RNA) where: Base-Base interactions energy: -392.729 where: short stacking energy: -151.235 Base-Backbone interact. energy: 4.841 local terms energy: -198.628673 where: bonds (distance) C4'-P energy: -39.938 bonds (distance) P-C4' energy: -48.186 flat angles C4'-P-C4' energy: -35.262 flat angles P-C4'-P energy: -31.633 tors. eta vs tors. theta energy: -43.609 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 36 Temperature: 0.900000 Total energy: -718.345556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.345556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.145556 (E_RNA) where: Base-Base interactions energy: -402.556 where: short stacking energy: -148.542 Base-Backbone interact. energy: 4.983 local terms energy: -196.573429 where: bonds (distance) C4'-P energy: -40.046 bonds (distance) P-C4' energy: -47.915 flat angles C4'-P-C4' energy: -35.738 flat angles P-C4'-P energy: -32.914 tors. eta vs tors. theta energy: -39.961 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 36 Temperature: 0.950000 Total energy: -714.854330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.854330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.654330 (E_RNA) where: Base-Base interactions energy: -398.062 where: short stacking energy: -152.931 Base-Backbone interact. energy: 6.453 local terms energy: -199.045750 where: bonds (distance) C4'-P energy: -39.495 bonds (distance) P-C4' energy: -48.176 flat angles C4'-P-C4' energy: -36.811 flat angles P-C4'-P energy: -32.206 tors. eta vs tors. theta energy: -42.358 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 36 Temperature: 1.000000 Total energy: -710.459688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.459688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.259688 (E_RNA) where: Base-Base interactions energy: -392.079 where: short stacking energy: -153.585 Base-Backbone interact. energy: 5.390 local terms energy: -199.570431 where: bonds (distance) C4'-P energy: -39.761 bonds (distance) P-C4' energy: -47.918 flat angles C4'-P-C4' energy: -34.594 flat angles P-C4'-P energy: -32.100 tors. eta vs tors. theta energy: -45.198 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 36 Temperature: 1.050000 Total energy: -715.276849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.276849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.076849 (E_RNA) where: Base-Base interactions energy: -394.624 where: short stacking energy: -153.767 Base-Backbone interact. energy: 3.654 local terms energy: -200.106593 where: bonds (distance) C4'-P energy: -40.348 bonds (distance) P-C4' energy: -47.664 flat angles C4'-P-C4' energy: -36.228 flat angles P-C4'-P energy: -33.745 tors. eta vs tors. theta energy: -42.122 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 36 Temperature: 1.100000 Total energy: -714.098580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.098580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.898580 (E_RNA) where: Base-Base interactions energy: -397.147 where: short stacking energy: -149.211 Base-Backbone interact. energy: 5.352 local terms energy: -198.103448 where: bonds (distance) C4'-P energy: -38.154 bonds (distance) P-C4' energy: -47.256 flat angles C4'-P-C4' energy: -36.251 flat angles P-C4'-P energy: -34.010 tors. eta vs tors. theta energy: -42.433 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 36 Temperature: 1.150000 Total energy: -711.904177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.904177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.704177 (E_RNA) where: Base-Base interactions energy: -395.609 where: short stacking energy: -153.686 Base-Backbone interact. energy: 5.213 local terms energy: -197.308237 where: bonds (distance) C4'-P energy: -38.394 bonds (distance) P-C4' energy: -46.872 flat angles C4'-P-C4' energy: -36.027 flat angles P-C4'-P energy: -32.721 tors. eta vs tors. theta energy: -43.295 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 36 Temperature: 1.200000 Total energy: -712.665730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.665730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.465730 (E_RNA) where: Base-Base interactions energy: -398.902 where: short stacking energy: -152.168 Base-Backbone interact. energy: 6.040 local terms energy: -195.603044 where: bonds (distance) C4'-P energy: -39.645 bonds (distance) P-C4' energy: -47.685 flat angles C4'-P-C4' energy: -34.965 flat angles P-C4'-P energy: -32.058 tors. eta vs tors. theta energy: -41.250 Dist. restrs. and SS energy: -124.200 (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: 36 Temperature: 1.250000 Total energy: -711.122400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.122400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.922400 (E_RNA) where: Base-Base interactions energy: -392.096 where: short stacking energy: -155.416 Base-Backbone interact. energy: 5.501 local terms energy: -200.326932 where: bonds (distance) C4'-P energy: -39.147 bonds (distance) P-C4' energy: -47.918 flat angles C4'-P-C4' energy: -35.681 flat angles P-C4'-P energy: -34.412 tors. eta vs tors. theta energy: -43.168 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 36 Temperature: 1.300000 Total energy: -706.493296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.493296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.293296 (E_RNA) where: Base-Base interactions energy: -394.460 where: short stacking energy: -148.767 Base-Backbone interact. energy: 5.413 local terms energy: -193.245815 where: bonds (distance) C4'-P energy: -36.489 bonds (distance) P-C4' energy: -46.809 flat angles C4'-P-C4' energy: -36.198 flat angles P-C4'-P energy: -30.450 tors. eta vs tors. theta energy: -43.300 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 36 Temperature: 1.350000 Total energy: -708.622861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.622861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.422861 (E_RNA) where: Base-Base interactions energy: -394.229 where: short stacking energy: -152.770 Base-Backbone interact. energy: 4.857 local terms energy: -195.050724 where: bonds (distance) C4'-P energy: -40.286 bonds (distance) P-C4' energy: -46.872 flat angles C4'-P-C4' energy: -28.054 flat angles P-C4'-P energy: -34.516 tors. eta vs tors. theta energy: -45.322 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 37 Temperature: 0.900000 Total energy: -715.698839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.698839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.498839 (E_RNA) where: Base-Base interactions energy: -395.481 where: short stacking energy: -153.078 Base-Backbone interact. energy: 4.537 local terms energy: -200.555259 where: bonds (distance) C4'-P energy: -40.071 bonds (distance) P-C4' energy: -47.915 flat angles C4'-P-C4' energy: -35.351 flat angles P-C4'-P energy: -33.920 tors. eta vs tors. theta energy: -43.300 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 37 Temperature: 0.950000 Total energy: -717.082913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.082913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.882913 (E_RNA) where: Base-Base interactions energy: -401.688 where: short stacking energy: -149.863 Base-Backbone interact. energy: 5.311 local terms energy: -196.505765 where: bonds (distance) C4'-P energy: -39.611 bonds (distance) P-C4' energy: -47.235 flat angles C4'-P-C4' energy: -34.528 flat angles P-C4'-P energy: -31.591 tors. eta vs tors. theta energy: -43.542 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 37 Temperature: 1.000000 Total energy: -714.571854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.571854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.371854 (E_RNA) where: Base-Base interactions energy: -400.101 where: short stacking energy: -154.137 Base-Backbone interact. energy: 5.454 local terms energy: -195.725408 where: bonds (distance) C4'-P energy: -39.831 bonds (distance) P-C4' energy: -47.918 flat angles C4'-P-C4' energy: -34.645 flat angles P-C4'-P energy: -31.505 tors. eta vs tors. theta energy: -41.827 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 37 Temperature: 1.050000 Total energy: -721.694567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.694567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.494567 (E_RNA) where: Base-Base interactions energy: -404.703 where: short stacking energy: -148.939 Base-Backbone interact. energy: 5.222 local terms energy: -198.014517 where: bonds (distance) C4'-P energy: -38.758 bonds (distance) P-C4' energy: -47.925 flat angles C4'-P-C4' energy: -36.307 flat angles P-C4'-P energy: -34.121 tors. eta vs tors. theta energy: -40.903 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 37 Temperature: 1.100000 Total energy: -712.605876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.605876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.405876 (E_RNA) where: Base-Base interactions energy: -394.595 where: short stacking energy: -148.226 Base-Backbone interact. energy: 4.436 local terms energy: -198.246177 where: bonds (distance) C4'-P energy: -39.963 bonds (distance) P-C4' energy: -47.918 flat angles C4'-P-C4' energy: -33.919 flat angles P-C4'-P energy: -33.113 tors. eta vs tors. theta energy: -43.333 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 37 Temperature: 1.150000 Total energy: -711.945067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.945067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.745067 (E_RNA) where: Base-Base interactions energy: -393.721 where: short stacking energy: -154.382 Base-Backbone interact. energy: 5.401 local terms energy: -199.425527 where: bonds (distance) C4'-P energy: -39.823 bonds (distance) P-C4' energy: -47.231 flat angles C4'-P-C4' energy: -36.242 flat angles P-C4'-P energy: -33.249 tors. eta vs tors. theta energy: -42.880 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 37 Temperature: 1.200000 Total energy: -705.510968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.510968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.310968 (E_RNA) where: Base-Base interactions energy: -396.568 where: short stacking energy: -143.227 Base-Backbone interact. energy: 5.474 local terms energy: -190.216692 where: bonds (distance) C4'-P energy: -39.574 bonds (distance) P-C4' energy: -47.002 flat angles C4'-P-C4' energy: -33.179 flat angles P-C4'-P energy: -32.395 tors. eta vs tors. theta energy: -38.066 Dist. restrs. and SS energy: -124.200 (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: 4 ===================================== Write number: 37 Temperature: 1.250000 Total energy: -710.666500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.666500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.466500 (E_RNA) where: Base-Base interactions energy: -395.364 where: short stacking energy: -154.037 Base-Backbone interact. energy: 5.326 local terms energy: -196.428528 where: bonds (distance) C4'-P energy: -37.913 bonds (distance) P-C4' energy: -47.682 flat angles C4'-P-C4' energy: -36.498 flat angles P-C4'-P energy: -31.983 tors. eta vs tors. theta energy: -42.353 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 37 Temperature: 1.300000 Total energy: -706.145904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.145904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.945904 (E_RNA) where: Base-Base interactions energy: -396.992 where: short stacking energy: -146.312 Base-Backbone interact. energy: 5.478 local terms energy: -190.431489 where: bonds (distance) C4'-P energy: -37.542 bonds (distance) P-C4' energy: -46.614 flat angles C4'-P-C4' energy: -34.574 flat angles P-C4'-P energy: -31.997 tors. eta vs tors. theta energy: -39.705 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 37 Temperature: 1.350000 Total energy: -705.255271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.255271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.055271 (E_RNA) where: Base-Base interactions energy: -391.172 where: short stacking energy: -145.845 Base-Backbone interact. energy: 5.369 local terms energy: -195.251622 where: bonds (distance) C4'-P energy: -40.249 bonds (distance) P-C4' energy: -47.685 flat angles C4'-P-C4' energy: -35.350 flat angles P-C4'-P energy: -31.699 tors. eta vs tors. theta energy: -40.269 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 38 Temperature: 0.900000 Total energy: -718.315399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.315399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.115399 (E_RNA) where: Base-Base interactions energy: -397.993 where: short stacking energy: -155.146 Base-Backbone interact. energy: 4.110 local terms energy: -200.232445 where: bonds (distance) C4'-P energy: -40.054 bonds (distance) P-C4' energy: -46.879 flat angles C4'-P-C4' energy: -36.290 flat angles P-C4'-P energy: -33.964 tors. eta vs tors. theta energy: -43.046 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 38 Temperature: 0.950000 Total energy: -715.787694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.787694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.587694 (E_RNA) where: Base-Base interactions energy: -399.102 where: short stacking energy: -157.187 Base-Backbone interact. energy: 6.348 local terms energy: -198.833546 where: bonds (distance) C4'-P energy: -40.356 bonds (distance) P-C4' energy: -47.424 flat angles C4'-P-C4' energy: -36.286 flat angles P-C4'-P energy: -32.697 tors. eta vs tors. theta energy: -42.071 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 38 Temperature: 1.000000 Total energy: -721.007037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.007037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.807037 (E_RNA) where: Base-Base interactions energy: -403.462 where: short stacking energy: -148.093 Base-Backbone interact. energy: 5.258 local terms energy: -198.602723 where: bonds (distance) C4'-P energy: -39.876 bonds (distance) P-C4' energy: -47.925 flat angles C4'-P-C4' energy: -34.161 flat angles P-C4'-P energy: -35.008 tors. eta vs tors. theta energy: -41.633 Dist. restrs. and SS energy: -124.200 (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: 3 ===================================== Write number: 38 Temperature: 1.050000 Total energy: -713.037235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.037235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.837235 (E_RNA) where: Base-Base interactions energy: -392.798 where: short stacking energy: -150.785 Base-Backbone interact. energy: 5.307 local terms energy: -201.346323 where: bonds (distance) C4'-P energy: -40.170 bonds (distance) P-C4' energy: -46.998 flat angles C4'-P-C4' energy: -36.539 flat angles P-C4'-P energy: -35.119 tors. eta vs tors. theta energy: -42.520 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 38 Temperature: 1.100000 Total energy: -711.829592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.829592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.629592 (E_RNA) where: Base-Base interactions energy: -398.157 where: short stacking energy: -153.170 Base-Backbone interact. energy: 6.429 local terms energy: -195.901275 where: bonds (distance) C4'-P energy: -38.225 bonds (distance) P-C4' energy: -46.244 flat angles C4'-P-C4' energy: -36.954 flat angles P-C4'-P energy: -32.254 tors. eta vs tors. theta energy: -42.224 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 38 Temperature: 1.150000 Total energy: -706.091373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.091373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.891373 (E_RNA) where: Base-Base interactions energy: -393.592 where: short stacking energy: -144.452 Base-Backbone interact. energy: 5.255 local terms energy: -193.554624 where: bonds (distance) C4'-P energy: -38.418 bonds (distance) P-C4' energy: -47.939 flat angles C4'-P-C4' energy: -32.472 flat angles P-C4'-P energy: -34.893 tors. eta vs tors. theta energy: -39.832 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 38 Temperature: 1.200000 Total energy: -708.066681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.066681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.866681 (E_RNA) where: Base-Base interactions energy: -393.267 where: short stacking energy: -148.879 Base-Backbone interact. energy: 5.311 local terms energy: -195.910948 where: bonds (distance) C4'-P energy: -38.527 bonds (distance) P-C4' energy: -47.943 flat angles C4'-P-C4' energy: -35.317 flat angles P-C4'-P energy: -32.267 tors. eta vs tors. theta energy: -41.857 Dist. restrs. and SS energy: -124.200 (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: 4 ===================================== Write number: 38 Temperature: 1.250000 Total energy: -702.618478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.618478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.418478 (E_RNA) where: Base-Base interactions energy: -390.117 where: short stacking energy: -146.248 Base-Backbone interact. energy: 3.984 local terms energy: -192.285525 where: bonds (distance) C4'-P energy: -39.876 bonds (distance) P-C4' energy: -41.542 flat angles C4'-P-C4' energy: -35.710 flat angles P-C4'-P energy: -33.987 tors. eta vs tors. theta energy: -41.170 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 38 Temperature: 1.300000 Total energy: -696.555210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.555210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.355210 (E_RNA) where: Base-Base interactions energy: -388.601 where: short stacking energy: -144.532 Base-Backbone interact. energy: 5.310 local terms energy: -189.064780 where: bonds (distance) C4'-P energy: -37.938 bonds (distance) P-C4' energy: -47.023 flat angles C4'-P-C4' energy: -34.092 flat angles P-C4'-P energy: -30.524 tors. eta vs tors. theta energy: -39.487 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 38 Temperature: 1.350000 Total energy: -699.374291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.374291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.174291 (E_RNA) where: Base-Base interactions energy: -386.300 where: short stacking energy: -148.698 Base-Backbone interact. energy: 3.997 local terms energy: -192.870715 where: bonds (distance) C4'-P energy: -37.843 bonds (distance) P-C4' energy: -47.660 flat angles C4'-P-C4' energy: -35.315 flat angles P-C4'-P energy: -32.124 tors. eta vs tors. theta energy: -39.928 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 39 Temperature: 0.900000 Total energy: -718.446729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.446729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.246729 (E_RNA) where: Base-Base interactions energy: -400.386 where: short stacking energy: -156.644 Base-Backbone interact. energy: 5.504 local terms energy: -199.364678 where: bonds (distance) C4'-P energy: -40.356 bonds (distance) P-C4' energy: -47.235 flat angles C4'-P-C4' energy: -35.880 flat angles P-C4'-P energy: -33.196 tors. eta vs tors. theta energy: -42.698 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 39 Temperature: 0.950000 Total energy: -721.725950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.725950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.525950 (E_RNA) where: Base-Base interactions energy: -406.651 where: short stacking energy: -152.621 Base-Backbone interact. energy: 5.244 local terms energy: -196.118823 where: bonds (distance) C4'-P energy: -40.472 bonds (distance) P-C4' energy: -47.713 flat angles C4'-P-C4' energy: -35.478 flat angles P-C4'-P energy: -29.527 tors. eta vs tors. theta energy: -42.928 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 39 Temperature: 1.000000 Total energy: -720.758422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.758422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.558422 (E_RNA) where: Base-Base interactions energy: -402.526 where: short stacking energy: -145.989 Base-Backbone interact. energy: 5.117 local terms energy: -199.149482 where: bonds (distance) C4'-P energy: -40.340 bonds (distance) P-C4' energy: -47.428 flat angles C4'-P-C4' energy: -36.635 flat angles P-C4'-P energy: -33.040 tors. eta vs tors. theta energy: -41.707 Dist. restrs. and SS energy: -124.200 (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: 9 ===================================== Write number: 39 Temperature: 1.050000 Total energy: -696.164009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.164009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.964009 (E_RNA) where: Base-Base interactions energy: -383.499 where: short stacking energy: -145.315 Base-Backbone interact. energy: 5.104 local terms energy: -193.568690 where: bonds (distance) C4'-P energy: -39.938 bonds (distance) P-C4' energy: -46.809 flat angles C4'-P-C4' energy: -35.743 flat angles P-C4'-P energy: -33.407 tors. eta vs tors. theta energy: -37.672 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 39 Temperature: 1.100000 Total energy: -702.125348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.125348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.925348 (E_RNA) where: Base-Base interactions energy: -388.645 where: short stacking energy: -146.736 Base-Backbone interact. energy: 6.307 local terms energy: -195.588111 where: bonds (distance) C4'-P energy: -36.510 bonds (distance) P-C4' energy: -47.139 flat angles C4'-P-C4' energy: -34.891 flat angles P-C4'-P energy: -33.130 tors. eta vs tors. theta energy: -43.917 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 39 Temperature: 1.150000 Total energy: -711.294781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.294781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.094781 (E_RNA) where: Base-Base interactions energy: -394.480 where: short stacking energy: -151.717 Base-Backbone interact. energy: 5.374 local terms energy: -197.989317 where: bonds (distance) C4'-P energy: -39.699 bonds (distance) P-C4' energy: -47.682 flat angles C4'-P-C4' energy: -35.673 flat angles P-C4'-P energy: -32.402 tors. eta vs tors. theta energy: -42.534 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 39 Temperature: 1.200000 Total energy: -700.174678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.174678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.974678 (E_RNA) where: Base-Base interactions energy: -385.982 where: short stacking energy: -148.512 Base-Backbone interact. energy: 5.274 local terms energy: -195.266687 where: bonds (distance) C4'-P energy: -39.106 bonds (distance) P-C4' energy: -46.340 flat angles C4'-P-C4' energy: -32.832 flat angles P-C4'-P energy: -34.844 tors. eta vs tors. theta energy: -42.145 Dist. restrs. and SS energy: -124.200 (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: 6 ===================================== Write number: 39 Temperature: 1.250000 Total energy: -695.107385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.107385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.907385 (E_RNA) where: Base-Base interactions energy: -381.942 where: short stacking energy: -145.309 Base-Backbone interact. energy: 5.392 local terms energy: -194.357922 where: bonds (distance) C4'-P energy: -38.705 bonds (distance) P-C4' energy: -47.452 flat angles C4'-P-C4' energy: -35.572 flat angles P-C4'-P energy: -31.886 tors. eta vs tors. theta energy: -40.742 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 39 Temperature: 1.300000 Total energy: -692.506619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.506619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.306619 (E_RNA) where: Base-Base interactions energy: -380.837 where: short stacking energy: -147.915 Base-Backbone interact. energy: 5.311 local terms energy: -192.781398 where: bonds (distance) C4'-P energy: -37.056 bonds (distance) P-C4' energy: -48.172 flat angles C4'-P-C4' energy: -36.337 flat angles P-C4'-P energy: -32.203 tors. eta vs tors. theta energy: -39.014 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 39 Temperature: 1.350000 Total energy: -709.105536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.105536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.905536 (E_RNA) where: Base-Base interactions energy: -395.005 where: short stacking energy: -143.498 Base-Backbone interact. energy: 5.340 local terms energy: -195.240776 where: bonds (distance) C4'-P energy: -39.938 bonds (distance) P-C4' energy: -46.614 flat angles C4'-P-C4' energy: -36.077 flat angles P-C4'-P energy: -32.460 tors. eta vs tors. theta energy: -40.151 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 40 Temperature: 0.900000 Total energy: -712.675413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.675413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.475413 (E_RNA) where: Base-Base interactions energy: -392.773 where: short stacking energy: -146.155 Base-Backbone interact. energy: 5.380 local terms energy: -201.082735 where: bonds (distance) C4'-P energy: -40.489 bonds (distance) P-C4' energy: -47.424 flat angles C4'-P-C4' energy: -34.183 flat angles P-C4'-P energy: -34.193 tors. eta vs tors. theta energy: -44.794 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 40 Temperature: 0.950000 Total energy: -721.924098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.924098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.724098 (E_RNA) where: Base-Base interactions energy: -402.914 where: short stacking energy: -149.507 Base-Backbone interact. energy: 5.240 local terms energy: -200.050524 where: bonds (distance) C4'-P energy: -40.001 bonds (distance) P-C4' energy: -47.953 flat angles C4'-P-C4' energy: -36.189 flat angles P-C4'-P energy: -34.494 tors. eta vs tors. theta energy: -41.414 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 40 Temperature: 1.000000 Total energy: -724.488882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.488882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.288882 (E_RNA) where: Base-Base interactions energy: -405.846 where: short stacking energy: -150.048 Base-Backbone interact. energy: 5.304 local terms energy: -199.746762 where: bonds (distance) C4'-P energy: -40.108 bonds (distance) P-C4' energy: -47.263 flat angles C4'-P-C4' energy: -36.815 flat angles P-C4'-P energy: -33.746 tors. eta vs tors. theta energy: -41.814 Dist. restrs. and SS energy: -124.200 (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: 9 ===================================== Write number: 40 Temperature: 1.050000 Total energy: -711.449053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.449053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.249053 (E_RNA) where: Base-Base interactions energy: -392.603 where: short stacking energy: -154.132 Base-Backbone interact. energy: 4.316 local terms energy: -198.961654 where: bonds (distance) C4'-P energy: -39.210 bonds (distance) P-C4' energy: -47.915 flat angles C4'-P-C4' energy: -36.474 flat angles P-C4'-P energy: -33.599 tors. eta vs tors. theta energy: -41.764 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 40 Temperature: 1.100000 Total energy: -715.525165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.525165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.325165 (E_RNA) where: Base-Base interactions energy: -398.423 where: short stacking energy: -154.893 Base-Backbone interact. energy: 5.481 local terms energy: -198.383083 where: bonds (distance) C4'-P energy: -37.604 bonds (distance) P-C4' energy: -47.263 flat angles C4'-P-C4' energy: -36.472 flat angles P-C4'-P energy: -34.129 tors. eta vs tors. theta energy: -42.915 Dist. restrs. and SS energy: -124.200 (S_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: 40 Temperature: 1.150000 Total energy: -720.882558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.882558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.682558 (E_RNA) where: Base-Base interactions energy: -406.203 where: short stacking energy: -147.802 Base-Backbone interact. energy: 5.265 local terms energy: -195.743953 where: bonds (distance) C4'-P energy: -39.015 bonds (distance) P-C4' energy: -47.256 flat angles C4'-P-C4' energy: -34.826 flat angles P-C4'-P energy: -33.350 tors. eta vs tors. theta energy: -41.296 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 40 Temperature: 1.200000 Total energy: -708.902289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.902289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.702289 (E_RNA) where: Base-Base interactions energy: -394.742 where: short stacking energy: -152.998 Base-Backbone interact. energy: 4.318 local terms energy: -194.277838 where: bonds (distance) C4'-P energy: -37.169 bonds (distance) P-C4' energy: -47.263 flat angles C4'-P-C4' energy: -35.471 flat angles P-C4'-P energy: -34.161 tors. eta vs tors. theta energy: -40.215 Dist. restrs. and SS energy: -124.200 (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: 10 ===================================== Write number: 40 Temperature: 1.250000 Total energy: -710.231307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.231307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.031307 (E_RNA) where: Base-Base interactions energy: -393.473 where: short stacking energy: -153.305 Base-Backbone interact. energy: 5.186 local terms energy: -197.743469 where: bonds (distance) C4'-P energy: -37.495 bonds (distance) P-C4' energy: -47.946 flat angles C4'-P-C4' energy: -34.608 flat angles P-C4'-P energy: -34.539 tors. eta vs tors. theta energy: -43.155 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 40 Temperature: 1.300000 Total energy: -700.403221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.403221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.203221 (E_RNA) where: Base-Base interactions energy: -389.367 where: short stacking energy: -141.309 Base-Backbone interact. energy: 5.411 local terms energy: -192.247661 where: bonds (distance) C4'-P energy: -39.834 bonds (distance) P-C4' energy: -46.082 flat angles C4'-P-C4' energy: -35.017 flat angles P-C4'-P energy: -31.634 tors. eta vs tors. theta energy: -39.681 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 40 Temperature: 1.350000 Total energy: -700.313356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.313356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.113356 (E_RNA) where: Base-Base interactions energy: -387.190 where: short stacking energy: -145.699 Base-Backbone interact. energy: 5.300 local terms energy: -194.223170 where: bonds (distance) C4'-P energy: -38.510 bonds (distance) P-C4' energy: -47.943 flat angles C4'-P-C4' energy: -32.831 flat angles P-C4'-P energy: -33.272 tors. eta vs tors. theta energy: -41.667 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 41 Temperature: 0.900000 Total energy: -716.572163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.572163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.372163 (E_RNA) where: Base-Base interactions energy: -399.260 where: short stacking energy: -151.791 Base-Backbone interact. energy: 5.406 local terms energy: -198.517998 where: bonds (distance) C4'-P energy: -39.976 bonds (distance) P-C4' energy: -47.685 flat angles C4'-P-C4' energy: -36.863 flat angles P-C4'-P energy: -34.046 tors. eta vs tors. theta energy: -39.948 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 41 Temperature: 0.950000 Total energy: -713.371169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.371169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.171169 (E_RNA) where: Base-Base interactions energy: -396.455 where: short stacking energy: -153.355 Base-Backbone interact. energy: 5.421 local terms energy: -198.137578 where: bonds (distance) C4'-P energy: -37.765 bonds (distance) P-C4' energy: -47.921 flat angles C4'-P-C4' energy: -36.163 flat angles P-C4'-P energy: -33.861 tors. eta vs tors. theta energy: -42.428 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 41 Temperature: 1.000000 Total energy: -722.172233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.172233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.972233 (E_RNA) where: Base-Base interactions energy: -407.768 where: short stacking energy: -146.412 Base-Backbone interact. energy: 4.582 local terms energy: -194.786730 where: bonds (distance) C4'-P energy: -40.232 bonds (distance) P-C4' energy: -47.492 flat angles C4'-P-C4' energy: -35.344 flat angles P-C4'-P energy: -31.271 tors. eta vs tors. theta energy: -40.448 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 41 Temperature: 1.050000 Total energy: -711.161568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.161568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.961568 (E_RNA) where: Base-Base interactions energy: -395.812 where: short stacking energy: -153.295 Base-Backbone interact. energy: 6.278 local terms energy: -197.426764 where: bonds (distance) C4'-P energy: -39.823 bonds (distance) P-C4' energy: -47.939 flat angles C4'-P-C4' energy: -35.074 flat angles P-C4'-P energy: -32.709 tors. eta vs tors. theta energy: -41.881 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 41 Temperature: 1.100000 Total energy: -711.503527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.503527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.303527 (E_RNA) where: Base-Base interactions energy: -395.493 where: short stacking energy: -153.695 Base-Backbone interact. energy: 5.337 local terms energy: -197.147543 where: bonds (distance) C4'-P energy: -38.278 bonds (distance) P-C4' energy: -48.176 flat angles C4'-P-C4' energy: -32.770 flat angles P-C4'-P energy: -34.028 tors. eta vs tors. theta energy: -43.896 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 41 Temperature: 1.150000 Total energy: -698.699289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.699289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.499289 (E_RNA) where: Base-Base interactions energy: -387.781 where: short stacking energy: -147.615 Base-Backbone interact. energy: 6.132 local terms energy: -192.850390 where: bonds (distance) C4'-P energy: -38.978 bonds (distance) P-C4' energy: -47.660 flat angles C4'-P-C4' energy: -33.619 flat angles P-C4'-P energy: -34.217 tors. eta vs tors. theta energy: -38.376 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 41 Temperature: 1.200000 Total energy: -716.048339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.048339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.848339 (E_RNA) where: Base-Base interactions energy: -406.031 where: short stacking energy: -145.451 Base-Backbone interact. energy: 5.233 local terms energy: -191.050125 where: bonds (distance) C4'-P energy: -38.734 bonds (distance) P-C4' energy: -46.998 flat angles C4'-P-C4' energy: -33.715 flat angles P-C4'-P energy: -31.788 tors. eta vs tors. theta energy: -39.816 Dist. restrs. and SS energy: -124.200 (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: 41 Temperature: 1.250000 Total energy: -699.406532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.406532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.206532 (E_RNA) where: Base-Base interactions energy: -388.215 where: short stacking energy: -149.442 Base-Backbone interact. energy: 5.438 local terms energy: -192.429554 where: bonds (distance) C4'-P energy: -39.495 bonds (distance) P-C4' energy: -45.216 flat angles C4'-P-C4' energy: -34.343 flat angles P-C4'-P energy: -32.638 tors. eta vs tors. theta energy: -40.738 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 41 Temperature: 1.300000 Total energy: -700.276984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.276984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.076984 (E_RNA) where: Base-Base interactions energy: -386.627 where: short stacking energy: -141.202 Base-Backbone interact. energy: 5.395 local terms energy: -194.844883 where: bonds (distance) C4'-P energy: -36.617 bonds (distance) P-C4' energy: -47.939 flat angles C4'-P-C4' energy: -35.931 flat angles P-C4'-P energy: -32.276 tors. eta vs tors. theta energy: -42.081 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 41 Temperature: 1.350000 Total energy: -697.194965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.194965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.994965 (E_RNA) where: Base-Base interactions energy: -385.452 where: short stacking energy: -148.283 Base-Backbone interact. energy: 5.809 local terms energy: -193.351901 where: bonds (distance) C4'-P energy: -39.483 bonds (distance) P-C4' energy: -43.676 flat angles C4'-P-C4' energy: -36.220 flat angles P-C4'-P energy: -33.489 tors. eta vs tors. theta energy: -40.483 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 42 Temperature: 0.900000 Total energy: -720.177133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.177133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.977133 (E_RNA) where: Base-Base interactions energy: -405.488 where: short stacking energy: -145.472 Base-Backbone interact. energy: 5.204 local terms energy: -195.693618 where: bonds (distance) C4'-P energy: -38.171 bonds (distance) P-C4' energy: -47.241 flat angles C4'-P-C4' energy: -36.496 flat angles P-C4'-P energy: -33.379 tors. eta vs tors. theta energy: -40.406 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 42 Temperature: 0.950000 Total energy: -716.606294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.606294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.406294 (E_RNA) where: Base-Base interactions energy: -400.396 where: short stacking energy: -154.541 Base-Backbone interact. energy: 5.306 local terms energy: -197.315999 where: bonds (distance) C4'-P energy: -39.094 bonds (distance) P-C4' energy: -47.139 flat angles C4'-P-C4' energy: -36.705 flat angles P-C4'-P energy: -32.543 tors. eta vs tors. theta energy: -41.835 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 42 Temperature: 1.000000 Total energy: -711.840841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.840841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.640841 (E_RNA) where: Base-Base interactions energy: -397.705 where: short stacking energy: -149.084 Base-Backbone interact. energy: 5.433 local terms energy: -195.368328 where: bonds (distance) C4'-P energy: -39.885 bonds (distance) P-C4' energy: -47.660 flat angles C4'-P-C4' energy: -32.688 flat angles P-C4'-P energy: -31.506 tors. eta vs tors. theta energy: -43.629 Dist. restrs. and SS energy: -124.200 (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: 7 ===================================== Write number: 42 Temperature: 1.050000 Total energy: -721.244345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.244345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.044345 (E_RNA) where: Base-Base interactions energy: -406.319 where: short stacking energy: -147.962 Base-Backbone interact. energy: 4.768 local terms energy: -195.493725 where: bonds (distance) C4'-P energy: -38.199 bonds (distance) P-C4' energy: -46.812 flat angles C4'-P-C4' energy: -36.966 flat angles P-C4'-P energy: -32.821 tors. eta vs tors. theta energy: -40.695 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 42 Temperature: 1.100000 Total energy: -714.540107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.540107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.340107 (E_RNA) where: Base-Base interactions energy: -400.103 where: short stacking energy: -148.438 Base-Backbone interact. energy: 5.402 local terms energy: -195.639323 where: bonds (distance) C4'-P energy: -40.464 bonds (distance) P-C4' energy: -47.499 flat angles C4'-P-C4' energy: -34.947 flat angles P-C4'-P energy: -31.077 tors. eta vs tors. theta energy: -41.652 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 42 Temperature: 1.150000 Total energy: -710.536585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.536585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.336585 (E_RNA) where: Base-Base interactions energy: -396.224 where: short stacking energy: -149.357 Base-Backbone interact. energy: 5.308 local terms energy: -195.420057 where: bonds (distance) C4'-P energy: -40.100 bonds (distance) P-C4' energy: -46.903 flat angles C4'-P-C4' energy: -34.343 flat angles P-C4'-P energy: -32.975 tors. eta vs tors. theta energy: -41.099 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 42 Temperature: 1.200000 Total energy: -711.648951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.648951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.448951 (E_RNA) where: Base-Base interactions energy: -394.984 where: short stacking energy: -152.804 Base-Backbone interact. energy: 5.346 local terms energy: -197.810402 where: bonds (distance) C4'-P energy: -38.519 bonds (distance) P-C4' energy: -46.998 flat angles C4'-P-C4' energy: -36.985 flat angles P-C4'-P energy: -32.393 tors. eta vs tors. theta energy: -42.916 Dist. restrs. and SS energy: -124.200 (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: 3 ===================================== Write number: 42 Temperature: 1.250000 Total energy: -709.852758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.852758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.652758 (E_RNA) where: Base-Base interactions energy: -393.516 where: short stacking energy: -153.008 Base-Backbone interact. energy: 5.479 local terms energy: -197.616257 where: bonds (distance) C4'-P energy: -39.760 bonds (distance) P-C4' energy: -47.167 flat angles C4'-P-C4' energy: -35.532 flat angles P-C4'-P energy: -32.978 tors. eta vs tors. theta energy: -42.179 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 42 Temperature: 1.300000 Total energy: -705.228408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.228408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.028408 (E_RNA) where: Base-Base interactions energy: -393.971 where: short stacking energy: -146.677 Base-Backbone interact. energy: 5.151 local terms energy: -192.208940 where: bonds (distance) C4'-P energy: -39.405 bonds (distance) P-C4' energy: -46.741 flat angles C4'-P-C4' energy: -36.101 flat angles P-C4'-P energy: -30.257 tors. eta vs tors. theta energy: -39.705 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 42 Temperature: 1.350000 Total energy: -699.995558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.995558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.795558 (E_RNA) where: Base-Base interactions energy: -383.308 where: short stacking energy: -148.873 Base-Backbone interact. energy: 4.671 local terms energy: -197.158084 where: bonds (distance) C4'-P energy: -38.395 bonds (distance) P-C4' energy: -46.910 flat angles C4'-P-C4' energy: -34.933 flat angles P-C4'-P energy: -34.244 tors. eta vs tors. theta energy: -42.678 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 43 Temperature: 0.900000 Total energy: -725.370491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.370491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.170491 (E_RNA) where: Base-Base interactions energy: -407.422 where: short stacking energy: -150.148 Base-Backbone interact. energy: 5.329 local terms energy: -199.077614 where: bonds (distance) C4'-P energy: -40.472 bonds (distance) P-C4' energy: -47.492 flat angles C4'-P-C4' energy: -34.473 flat angles P-C4'-P energy: -33.778 tors. eta vs tors. theta energy: -42.862 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 43 Temperature: 0.950000 Total energy: -718.763632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.763632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.563632 (E_RNA) where: Base-Base interactions energy: -404.303 where: short stacking energy: -155.688 Base-Backbone interact. energy: 5.729 local terms energy: -195.988888 where: bonds (distance) C4'-P energy: -38.697 bonds (distance) P-C4' energy: -46.769 flat angles C4'-P-C4' energy: -35.854 flat angles P-C4'-P energy: -32.523 tors. eta vs tors. theta energy: -42.146 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 43 Temperature: 1.000000 Total energy: -711.972167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.972167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.772167 (E_RNA) where: Base-Base interactions energy: -398.543 where: short stacking energy: -153.840 Base-Backbone interact. energy: 5.505 local terms energy: -194.733482 where: bonds (distance) C4'-P energy: -35.809 bonds (distance) P-C4' energy: -47.235 flat angles C4'-P-C4' energy: -35.840 flat angles P-C4'-P energy: -33.308 tors. eta vs tors. theta energy: -42.542 Dist. restrs. and SS energy: -124.200 (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: 6 ===================================== Write number: 43 Temperature: 1.050000 Total energy: -709.955865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.955865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.755865 (E_RNA) where: Base-Base interactions energy: -397.960 where: short stacking energy: -151.115 Base-Backbone interact. energy: 5.324 local terms energy: -193.119071 where: bonds (distance) C4'-P energy: -34.718 bonds (distance) P-C4' energy: -48.176 flat angles C4'-P-C4' energy: -34.614 flat angles P-C4'-P energy: -30.795 tors. eta vs tors. theta energy: -44.816 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 43 Temperature: 1.100000 Total energy: -713.610209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.610209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.410209 (E_RNA) where: Base-Base interactions energy: -397.165 where: short stacking energy: -149.701 Base-Backbone interact. energy: 4.718 local terms energy: -196.962943 where: bonds (distance) C4'-P energy: -38.233 bonds (distance) P-C4' energy: -47.918 flat angles C4'-P-C4' energy: -35.384 flat angles P-C4'-P energy: -31.617 tors. eta vs tors. theta energy: -43.811 Dist. restrs. and SS energy: -124.200 (S_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: 43 Temperature: 1.150000 Total energy: -702.606026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.606026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.406026 (E_RNA) where: Base-Base interactions energy: -389.738 where: short stacking energy: -142.746 Base-Backbone interact. energy: 5.273 local terms energy: -193.941488 where: bonds (distance) C4'-P energy: -40.365 bonds (distance) P-C4' energy: -47.921 flat angles C4'-P-C4' energy: -34.786 flat angles P-C4'-P energy: -30.304 tors. eta vs tors. theta energy: -40.566 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 43 Temperature: 1.200000 Total energy: -705.913380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.913380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.713380 (E_RNA) where: Base-Base interactions energy: -391.801 where: short stacking energy: -149.939 Base-Backbone interact. energy: 5.437 local terms energy: -195.348856 where: bonds (distance) C4'-P energy: -39.690 bonds (distance) P-C4' energy: -46.872 flat angles C4'-P-C4' energy: -35.789 flat angles P-C4'-P energy: -31.212 tors. eta vs tors. theta energy: -41.785 Dist. restrs. and SS energy: -124.200 (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: 4 ===================================== Write number: 43 Temperature: 1.250000 Total energy: -701.535810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.535810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.335810 (E_RNA) where: Base-Base interactions energy: -387.669 where: short stacking energy: -145.670 Base-Backbone interact. energy: 5.079 local terms energy: -194.746174 where: bonds (distance) C4'-P energy: -38.063 bonds (distance) P-C4' energy: -47.660 flat angles C4'-P-C4' energy: -35.497 flat angles P-C4'-P energy: -33.448 tors. eta vs tors. theta energy: -40.078 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 43 Temperature: 1.300000 Total energy: -698.759462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.759462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.559462 (E_RNA) where: Base-Base interactions energy: -386.834 where: short stacking energy: -149.393 Base-Backbone interact. energy: 4.498 local terms energy: -192.222640 where: bonds (distance) C4'-P energy: -37.587 bonds (distance) P-C4' energy: -46.572 flat angles C4'-P-C4' energy: -36.513 flat angles P-C4'-P energy: -31.905 tors. eta vs tors. theta energy: -39.646 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 43 Temperature: 1.350000 Total energy: -695.003547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.003547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.803547 (E_RNA) where: Base-Base interactions energy: -386.022 where: short stacking energy: -147.157 Base-Backbone interact. energy: 5.321 local terms energy: -190.101946 where: bonds (distance) C4'-P energy: -39.193 bonds (distance) P-C4' energy: -47.946 flat angles C4'-P-C4' energy: -31.624 flat angles P-C4'-P energy: -31.574 tors. eta vs tors. theta energy: -39.765 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 44 Temperature: 0.900000 Total energy: -725.099442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.099442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.899442 (E_RNA) where: Base-Base interactions energy: -405.470 where: short stacking energy: -148.962 Base-Backbone interact. energy: 5.146 local terms energy: -200.575750 where: bonds (distance) C4'-P energy: -40.356 bonds (distance) P-C4' energy: -47.474 flat angles C4'-P-C4' energy: -36.055 flat angles P-C4'-P energy: -33.933 tors. eta vs tors. theta energy: -42.758 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 44 Temperature: 0.950000 Total energy: -714.846885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.846885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.646885 (E_RNA) where: Base-Base interactions energy: -398.426 where: short stacking energy: -154.116 Base-Backbone interact. energy: 5.326 local terms energy: -197.546761 where: bonds (distance) C4'-P energy: -40.162 bonds (distance) P-C4' energy: -47.259 flat angles C4'-P-C4' energy: -34.291 flat angles P-C4'-P energy: -32.851 tors. eta vs tors. theta energy: -42.983 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 44 Temperature: 1.000000 Total energy: -714.326283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.326283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.126283 (E_RNA) where: Base-Base interactions energy: -397.645 where: short stacking energy: -152.943 Base-Backbone interact. energy: 5.351 local terms energy: -197.832175 where: bonds (distance) C4'-P energy: -37.082 bonds (distance) P-C4' energy: -47.921 flat angles C4'-P-C4' energy: -36.724 flat angles P-C4'-P energy: -33.422 tors. eta vs tors. theta energy: -42.682 Dist. restrs. and SS energy: -124.200 (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: 1 ===================================== Write number: 44 Temperature: 1.050000 Total energy: -711.742483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.742483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.542483 (E_RNA) where: Base-Base interactions energy: -395.102 where: short stacking energy: -146.180 Base-Backbone interact. energy: 5.356 local terms energy: -197.796176 where: bonds (distance) C4'-P energy: -36.859 bonds (distance) P-C4' energy: -47.943 flat angles C4'-P-C4' energy: -36.214 flat angles P-C4'-P energy: -34.684 tors. eta vs tors. theta energy: -42.097 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 44 Temperature: 1.100000 Total energy: -702.028221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.028221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.828221 (E_RNA) where: Base-Base interactions energy: -385.778 where: short stacking energy: -144.641 Base-Backbone interact. energy: 4.152 local terms energy: -196.201889 where: bonds (distance) C4'-P energy: -39.475 bonds (distance) P-C4' energy: -46.572 flat angles C4'-P-C4' energy: -36.667 flat angles P-C4'-P energy: -32.938 tors. eta vs tors. theta energy: -40.549 Dist. restrs. and SS energy: -124.200 (S_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: 44 Temperature: 1.150000 Total energy: -715.262540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.262540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.062540 (E_RNA) where: Base-Base interactions energy: -404.179 where: short stacking energy: -147.317 Base-Backbone interact. energy: 5.260 local terms energy: -192.143877 where: bonds (distance) C4'-P energy: -37.360 bonds (distance) P-C4' energy: -45.186 flat angles C4'-P-C4' energy: -33.955 flat angles P-C4'-P energy: -34.294 tors. eta vs tors. theta energy: -41.349 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 44 Temperature: 1.200000 Total energy: -709.924685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.924685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.724685 (E_RNA) where: Base-Base interactions energy: -395.664 where: short stacking energy: -146.825 Base-Backbone interact. energy: 5.310 local terms energy: -195.370464 where: bonds (distance) C4'-P energy: -38.697 bonds (distance) P-C4' energy: -45.511 flat angles C4'-P-C4' energy: -34.088 flat angles P-C4'-P energy: -34.342 tors. eta vs tors. theta energy: -42.733 Dist. restrs. and SS energy: -124.200 (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: 9 ===================================== Write number: 44 Temperature: 1.250000 Total energy: -713.321736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.321736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.121736 (E_RNA) where: Base-Base interactions energy: -396.839 where: short stacking energy: -154.373 Base-Backbone interact. energy: 5.313 local terms energy: -197.595420 where: bonds (distance) C4'-P energy: -37.939 bonds (distance) P-C4' energy: -47.256 flat angles C4'-P-C4' energy: -36.784 flat angles P-C4'-P energy: -32.639 tors. eta vs tors. theta energy: -42.977 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 44 Temperature: 1.300000 Total energy: -708.499753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.499753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.299753 (E_RNA) where: Base-Base interactions energy: -393.967 where: short stacking energy: -144.661 Base-Backbone interact. energy: 4.966 local terms energy: -195.298921 where: bonds (distance) C4'-P energy: -38.527 bonds (distance) P-C4' energy: -47.259 flat angles C4'-P-C4' energy: -36.569 flat angles P-C4'-P energy: -29.196 tors. eta vs tors. theta energy: -43.748 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 44 Temperature: 1.350000 Total energy: -699.278059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.278059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.078059 (E_RNA) where: Base-Base interactions energy: -391.356 where: short stacking energy: -144.233 Base-Backbone interact. energy: 5.358 local terms energy: -189.079362 where: bonds (distance) C4'-P energy: -40.580 bonds (distance) P-C4' energy: -47.164 flat angles C4'-P-C4' energy: -33.436 flat angles P-C4'-P energy: -29.309 tors. eta vs tors. theta energy: -38.591 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 45 Temperature: 0.900000 Total energy: -723.907317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.907317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.707317 (E_RNA) where: Base-Base interactions energy: -406.366 where: short stacking energy: -147.937 Base-Backbone interact. energy: 4.794 local terms energy: -198.134921 where: bonds (distance) C4'-P energy: -38.436 bonds (distance) P-C4' energy: -47.502 flat angles C4'-P-C4' energy: -37.170 flat angles P-C4'-P energy: -32.874 tors. eta vs tors. theta energy: -42.152 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 45 Temperature: 0.950000 Total energy: -715.245260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.245260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.045260 (E_RNA) where: Base-Base interactions energy: -400.369 where: short stacking energy: -152.884 Base-Backbone interact. energy: 5.334 local terms energy: -196.010604 where: bonds (distance) C4'-P energy: -40.108 bonds (distance) P-C4' energy: -47.943 flat angles C4'-P-C4' energy: -31.528 flat angles P-C4'-P energy: -32.236 tors. eta vs tors. theta energy: -44.196 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 45 Temperature: 1.000000 Total energy: -713.262878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.262878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.062878 (E_RNA) where: Base-Base interactions energy: -397.330 where: short stacking energy: -154.060 Base-Backbone interact. energy: 5.623 local terms energy: -197.355902 where: bonds (distance) C4'-P energy: -39.209 bonds (distance) P-C4' energy: -48.176 flat angles C4'-P-C4' energy: -33.938 flat angles P-C4'-P energy: -33.426 tors. eta vs tors. theta energy: -42.606 Dist. restrs. and SS energy: -124.200 (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: 45 Temperature: 1.050000 Total energy: -711.133372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.133372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.933372 (E_RNA) where: Base-Base interactions energy: -396.175 where: short stacking energy: -147.016 Base-Backbone interact. energy: 5.261 local terms energy: -196.019123 where: bonds (distance) C4'-P energy: -37.790 bonds (distance) P-C4' energy: -47.477 flat angles C4'-P-C4' energy: -36.444 flat angles P-C4'-P energy: -31.409 tors. eta vs tors. theta energy: -42.900 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 45 Temperature: 1.100000 Total energy: -713.102246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.102246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.902246 (E_RNA) where: Base-Base interactions energy: -396.829 where: short stacking energy: -151.458 Base-Backbone interact. energy: 5.348 local terms energy: -197.422063 where: bonds (distance) C4'-P energy: -39.325 bonds (distance) P-C4' energy: -47.946 flat angles C4'-P-C4' energy: -36.199 flat angles P-C4'-P energy: -31.178 tors. eta vs tors. theta energy: -42.773 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 45 Temperature: 1.150000 Total energy: -712.757529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.757529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.557529 (E_RNA) where: Base-Base interactions energy: -393.585 where: short stacking energy: -150.719 Base-Backbone interact. energy: 4.845 local terms energy: -199.817207 where: bonds (distance) C4'-P energy: -39.583 bonds (distance) P-C4' energy: -47.456 flat angles C4'-P-C4' energy: -37.111 flat angles P-C4'-P energy: -33.294 tors. eta vs tors. theta energy: -42.374 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 45 Temperature: 1.200000 Total energy: -702.596656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.596656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.396656 (E_RNA) where: Base-Base interactions energy: -387.641 where: short stacking energy: -149.789 Base-Backbone interact. energy: 5.359 local terms energy: -196.113817 where: bonds (distance) C4'-P energy: -39.069 bonds (distance) P-C4' energy: -46.636 flat angles C4'-P-C4' energy: -36.544 flat angles P-C4'-P energy: -32.759 tors. eta vs tors. theta energy: -41.106 Dist. restrs. and SS energy: -124.200 (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: 3 ===================================== Write number: 45 Temperature: 1.250000 Total energy: -710.851046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.851046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.651046 (E_RNA) where: Base-Base interactions energy: -397.083 where: short stacking energy: -149.565 Base-Backbone interact. energy: 5.057 local terms energy: -194.624382 where: bonds (distance) C4'-P energy: -38.888 bonds (distance) P-C4' energy: -46.809 flat angles C4'-P-C4' energy: -32.518 flat angles P-C4'-P energy: -32.226 tors. eta vs tors. theta energy: -44.183 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 45 Temperature: 1.300000 Total energy: -709.207715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.207715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.007715 (E_RNA) where: Base-Base interactions energy: -395.877 where: short stacking energy: -145.405 Base-Backbone interact. energy: 5.119 local terms energy: -194.249408 where: bonds (distance) C4'-P energy: -36.445 bonds (distance) P-C4' energy: -47.692 flat angles C4'-P-C4' energy: -34.000 flat angles P-C4'-P energy: -31.282 tors. eta vs tors. theta energy: -44.830 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 45 Temperature: 1.350000 Total energy: -702.217606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.217606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.017606 (E_RNA) where: Base-Base interactions energy: -394.894 where: short stacking energy: -145.059 Base-Backbone interact. energy: 5.295 local terms energy: -188.418573 where: bonds (distance) C4'-P energy: -36.610 bonds (distance) P-C4' energy: -46.611 flat angles C4'-P-C4' energy: -34.662 flat angles P-C4'-P energy: -30.197 tors. eta vs tors. theta energy: -40.338 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 46 Temperature: 0.900000 Total energy: -713.821990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.821990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.621990 (E_RNA) where: Base-Base interactions energy: -397.669 where: short stacking energy: -151.611 Base-Backbone interact. energy: 5.949 local terms energy: -197.901019 where: bonds (distance) C4'-P energy: -39.823 bonds (distance) P-C4' energy: -47.682 flat angles C4'-P-C4' energy: -35.510 flat angles P-C4'-P energy: -32.460 tors. eta vs tors. theta energy: -42.427 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 46 Temperature: 0.950000 Total energy: -723.659769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.659769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.459769 (E_RNA) where: Base-Base interactions energy: -406.048 where: short stacking energy: -149.888 Base-Backbone interact. energy: 4.845 local terms energy: -198.256694 where: bonds (distance) C4'-P energy: -39.405 bonds (distance) P-C4' energy: -48.186 flat angles C4'-P-C4' energy: -37.271 flat angles P-C4'-P energy: -32.051 tors. eta vs tors. theta energy: -41.344 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 46 Temperature: 1.000000 Total energy: -715.555259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.555259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.355259 (E_RNA) where: Base-Base interactions energy: -397.439 where: short stacking energy: -155.042 Base-Backbone interact. energy: 3.962 local terms energy: -197.878183 where: bonds (distance) C4'-P energy: -38.642 bonds (distance) P-C4' energy: -47.695 flat angles C4'-P-C4' energy: -35.390 flat angles P-C4'-P energy: -33.272 tors. eta vs tors. theta energy: -42.879 Dist. restrs. and SS energy: -124.200 (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: 46 Temperature: 1.050000 Total energy: -706.572424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.572424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.372424 (E_RNA) where: Base-Base interactions energy: -390.539 where: short stacking energy: -143.217 Base-Backbone interact. energy: 5.346 local terms energy: -197.179796 where: bonds (distance) C4'-P energy: -40.572 bonds (distance) P-C4' energy: -47.707 flat angles C4'-P-C4' energy: -35.401 flat angles P-C4'-P energy: -34.304 tors. eta vs tors. theta energy: -39.196 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 46 Temperature: 1.100000 Total energy: -705.366055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.366055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.166055 (E_RNA) where: Base-Base interactions energy: -389.448 where: short stacking energy: -148.582 Base-Backbone interact. energy: 5.315 local terms energy: -197.032413 where: bonds (distance) C4'-P energy: -39.930 bonds (distance) P-C4' energy: -47.946 flat angles C4'-P-C4' energy: -34.831 flat angles P-C4'-P energy: -32.354 tors. eta vs tors. theta energy: -41.971 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 46 Temperature: 1.150000 Total energy: -712.081196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.081196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.881196 (E_RNA) where: Base-Base interactions energy: -395.499 where: short stacking energy: -152.888 Base-Backbone interact. energy: 5.392 local terms energy: -197.775127 where: bonds (distance) C4'-P energy: -39.727 bonds (distance) P-C4' energy: -46.096 flat angles C4'-P-C4' energy: -35.722 flat angles P-C4'-P energy: -33.011 tors. eta vs tors. theta energy: -43.219 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 46 Temperature: 1.200000 Total energy: -713.217880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.217880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.017880 (E_RNA) where: Base-Base interactions energy: -396.816 where: short stacking energy: -154.922 Base-Backbone interact. energy: 5.421 local terms energy: -197.622160 where: bonds (distance) C4'-P energy: -39.984 bonds (distance) P-C4' energy: -46.812 flat angles C4'-P-C4' energy: -35.225 flat angles P-C4'-P energy: -32.759 tors. eta vs tors. theta energy: -42.842 Dist. restrs. and SS energy: -124.200 (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: 3 ===================================== Write number: 46 Temperature: 1.250000 Total energy: -708.967407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.967407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.767407 (E_RNA) where: Base-Base interactions energy: -395.424 where: short stacking energy: -152.680 Base-Backbone interact. energy: 4.769 local terms energy: -194.112155 where: bonds (distance) C4'-P energy: -38.244 bonds (distance) P-C4' energy: -47.918 flat angles C4'-P-C4' energy: -34.459 flat angles P-C4'-P energy: -32.340 tors. eta vs tors. theta energy: -41.151 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 46 Temperature: 1.300000 Total energy: -702.226822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.226822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.026822 (E_RNA) where: Base-Base interactions energy: -390.887 where: short stacking energy: -139.015 Base-Backbone interact. energy: 5.398 local terms energy: -192.537837 where: bonds (distance) C4'-P energy: -37.673 bonds (distance) P-C4' energy: -47.943 flat angles C4'-P-C4' energy: -33.988 flat angles P-C4'-P energy: -31.664 tors. eta vs tors. theta energy: -41.270 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 46 Temperature: 1.350000 Total energy: -711.727275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.727275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.527275 (E_RNA) where: Base-Base interactions energy: -393.858 where: short stacking energy: -151.194 Base-Backbone interact. energy: 5.278 local terms energy: -198.946737 where: bonds (distance) C4'-P energy: -39.955 bonds (distance) P-C4' energy: -47.002 flat angles C4'-P-C4' energy: -36.179 flat angles P-C4'-P energy: -32.805 tors. eta vs tors. theta energy: -43.006 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 47 Temperature: 0.900000 Total energy: -713.674721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.674721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.474721 (E_RNA) where: Base-Base interactions energy: -394.482 where: short stacking energy: -148.910 Base-Backbone interact. energy: 5.003 local terms energy: -199.995973 where: bonds (distance) C4'-P energy: -38.254 bonds (distance) P-C4' energy: -47.685 flat angles C4'-P-C4' energy: -36.851 flat angles P-C4'-P energy: -33.711 tors. eta vs tors. theta energy: -43.495 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 47 Temperature: 0.950000 Total energy: -715.497205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.497205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.297205 (E_RNA) where: Base-Base interactions energy: -395.194 where: short stacking energy: -153.996 Base-Backbone interact. energy: 5.367 local terms energy: -201.469868 where: bonds (distance) C4'-P energy: -39.992 bonds (distance) P-C4' energy: -48.182 flat angles C4'-P-C4' energy: -36.885 flat angles P-C4'-P energy: -33.392 tors. eta vs tors. theta energy: -43.019 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 47 Temperature: 1.000000 Total energy: -721.454176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.454176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.254176 (E_RNA) where: Base-Base interactions energy: -405.276 where: short stacking energy: -150.407 Base-Backbone interact. energy: 5.282 local terms energy: -197.259855 where: bonds (distance) C4'-P energy: -39.984 bonds (distance) P-C4' energy: -47.492 flat angles C4'-P-C4' energy: -35.601 flat angles P-C4'-P energy: -32.114 tors. eta vs tors. theta energy: -42.068 Dist. restrs. and SS energy: -124.200 (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: 4 ===================================== Write number: 47 Temperature: 1.050000 Total energy: -716.032717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.032717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.832717 (E_RNA) where: Base-Base interactions energy: -398.476 where: short stacking energy: -155.446 Base-Backbone interact. energy: 4.991 local terms energy: -198.347222 where: bonds (distance) C4'-P energy: -38.163 bonds (distance) P-C4' energy: -48.179 flat angles C4'-P-C4' energy: -34.777 flat angles P-C4'-P energy: -34.120 tors. eta vs tors. theta energy: -43.108 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 47 Temperature: 1.100000 Total energy: -703.110832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.110832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.910832 (E_RNA) where: Base-Base interactions energy: -389.941 where: short stacking energy: -157.019 Base-Backbone interact. energy: 4.429 local terms energy: -193.399037 where: bonds (distance) C4'-P energy: -38.858 bonds (distance) P-C4' energy: -46.977 flat angles C4'-P-C4' energy: -31.233 flat angles P-C4'-P energy: -33.739 tors. eta vs tors. theta energy: -42.592 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 47 Temperature: 1.150000 Total energy: -704.725771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.725771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.525771 (E_RNA) where: Base-Base interactions energy: -388.160 where: short stacking energy: -146.597 Base-Backbone interact. energy: 5.394 local terms energy: -197.760269 where: bonds (distance) C4'-P energy: -38.766 bonds (distance) P-C4' energy: -46.464 flat angles C4'-P-C4' energy: -36.018 flat angles P-C4'-P energy: -31.860 tors. eta vs tors. theta energy: -44.652 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 47 Temperature: 1.200000 Total energy: -707.540399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.540399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.340399 (E_RNA) where: Base-Base interactions energy: -393.722 where: short stacking energy: -148.176 Base-Backbone interact. energy: 4.764 local terms energy: -194.383073 where: bonds (distance) C4'-P energy: -38.456 bonds (distance) P-C4' energy: -47.393 flat angles C4'-P-C4' energy: -35.322 flat angles P-C4'-P energy: -29.948 tors. eta vs tors. theta energy: -43.264 Dist. restrs. and SS energy: -124.200 (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: 3 ===================================== Write number: 47 Temperature: 1.250000 Total energy: -710.327145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.327145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.127145 (E_RNA) where: Base-Base interactions energy: -393.262 where: short stacking energy: -151.396 Base-Backbone interact. energy: 5.434 local terms energy: -198.298933 where: bonds (distance) C4'-P energy: -39.495 bonds (distance) P-C4' energy: -47.136 flat angles C4'-P-C4' energy: -36.376 flat angles P-C4'-P energy: -32.611 tors. eta vs tors. theta energy: -42.682 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 47 Temperature: 1.300000 Total energy: -704.789310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.789310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.589310 (E_RNA) where: Base-Base interactions energy: -393.565 where: short stacking energy: -152.180 Base-Backbone interact. energy: 5.391 local terms energy: -192.415248 where: bonds (distance) C4'-P energy: -38.527 bonds (distance) P-C4' energy: -46.977 flat angles C4'-P-C4' energy: -33.344 flat angles P-C4'-P energy: -31.548 tors. eta vs tors. theta energy: -42.019 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 47 Temperature: 1.350000 Total energy: -710.450079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.450079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.250079 (E_RNA) where: Base-Base interactions energy: -391.686 where: short stacking energy: -147.938 Base-Backbone interact. energy: 3.646 local terms energy: -198.209980 where: bonds (distance) C4'-P energy: -38.387 bonds (distance) P-C4' energy: -46.382 flat angles C4'-P-C4' energy: -36.479 flat angles P-C4'-P energy: -34.169 tors. eta vs tors. theta energy: -42.794 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 48 Temperature: 0.900000 Total energy: -714.660363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.660363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.460363 (E_RNA) where: Base-Base interactions energy: -396.957 where: short stacking energy: -152.986 Base-Backbone interact. energy: 5.314 local terms energy: -198.817516 where: bonds (distance) C4'-P energy: -39.930 bonds (distance) P-C4' energy: -47.918 flat angles C4'-P-C4' energy: -34.778 flat angles P-C4'-P energy: -33.533 tors. eta vs tors. theta energy: -42.659 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 48 Temperature: 0.950000 Total energy: -711.636848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.636848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.436848 (E_RNA) where: Base-Base interactions energy: -399.290 where: short stacking energy: -151.438 Base-Backbone interact. energy: 5.301 local terms energy: -193.448160 where: bonds (distance) C4'-P energy: -40.063 bonds (distance) P-C4' energy: -47.710 flat angles C4'-P-C4' energy: -34.787 flat angles P-C4'-P energy: -29.523 tors. eta vs tors. theta energy: -41.365 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 48 Temperature: 1.000000 Total energy: -722.974096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.974096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.774096 (E_RNA) where: Base-Base interactions energy: -406.761 where: short stacking energy: -149.356 Base-Backbone interact. energy: 5.238 local terms energy: -197.251192 where: bonds (distance) C4'-P energy: -40.054 bonds (distance) P-C4' energy: -46.576 flat angles C4'-P-C4' energy: -36.495 flat angles P-C4'-P energy: -33.125 tors. eta vs tors. theta energy: -41.001 Dist. restrs. and SS energy: -124.200 (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: 4 ===================================== Write number: 48 Temperature: 1.050000 Total energy: -715.497985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.497985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.297985 (E_RNA) where: Base-Base interactions energy: -396.535 where: short stacking energy: -153.475 Base-Backbone interact. energy: 5.290 local terms energy: -200.053377 where: bonds (distance) C4'-P energy: -38.527 bonds (distance) P-C4' energy: -48.179 flat angles C4'-P-C4' energy: -35.990 flat angles P-C4'-P energy: -33.729 tors. eta vs tors. theta energy: -43.629 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 48 Temperature: 1.100000 Total energy: -712.477493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.477493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.277493 (E_RNA) where: Base-Base interactions energy: -394.979 where: short stacking energy: -153.613 Base-Backbone interact. energy: 5.293 local terms energy: -198.592025 where: bonds (distance) C4'-P energy: -39.395 bonds (distance) P-C4' energy: -47.027 flat angles C4'-P-C4' energy: -35.955 flat angles P-C4'-P energy: -33.452 tors. eta vs tors. theta energy: -42.762 Dist. restrs. and SS energy: -124.200 (S_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: -709.064160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.064160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.864160 (E_RNA) where: Base-Base interactions energy: -392.432 where: short stacking energy: -155.032 Base-Backbone interact. energy: 5.350 local terms energy: -197.782858 where: bonds (distance) C4'-P energy: -38.606 bonds (distance) P-C4' energy: -48.172 flat angles C4'-P-C4' energy: -34.088 flat angles P-C4'-P energy: -33.412 tors. eta vs tors. theta energy: -43.505 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 48 Temperature: 1.200000 Total energy: -712.478223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.478223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.278223 (E_RNA) where: Base-Base interactions energy: -396.713 where: short stacking energy: -155.733 Base-Backbone interact. energy: 5.014 local terms energy: -196.579714 where: bonds (distance) C4'-P energy: -39.317 bonds (distance) P-C4' energy: -47.220 flat angles C4'-P-C4' energy: -35.261 flat angles P-C4'-P energy: -31.009 tors. eta vs tors. theta energy: -43.773 Dist. restrs. and SS energy: -124.200 (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: 1 ===================================== Write number: 48 Temperature: 1.250000 Total energy: -701.241597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.241597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.041597 (E_RNA) where: Base-Base interactions energy: -388.681 where: short stacking energy: -139.579 Base-Backbone interact. energy: 5.360 local terms energy: -193.719840 where: bonds (distance) C4'-P energy: -39.868 bonds (distance) P-C4' energy: -47.489 flat angles C4'-P-C4' energy: -36.548 flat angles P-C4'-P energy: -31.273 tors. eta vs tors. theta energy: -38.542 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 48 Temperature: 1.300000 Total energy: -704.654773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.654773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.454773 (E_RNA) where: Base-Base interactions energy: -391.306 where: short stacking energy: -148.678 Base-Backbone interact. energy: 5.357 local terms energy: -194.506090 where: bonds (distance) C4'-P energy: -39.815 bonds (distance) P-C4' energy: -46.315 flat angles C4'-P-C4' energy: -35.308 flat angles P-C4'-P energy: -31.506 tors. eta vs tors. theta energy: -41.562 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 48 Temperature: 1.350000 Total energy: -704.976506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.976506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.776506 (E_RNA) where: Base-Base interactions energy: -391.309 where: short stacking energy: -148.619 Base-Backbone interact. energy: 5.424 local terms energy: -194.891836 where: bonds (distance) C4'-P energy: -38.804 bonds (distance) P-C4' energy: -46.716 flat angles C4'-P-C4' energy: -33.656 flat angles P-C4'-P energy: -33.534 tors. eta vs tors. theta energy: -42.182 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 49 Temperature: 0.900000 Total energy: -716.074057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.074057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.874057 (E_RNA) where: Base-Base interactions energy: -396.714 where: short stacking energy: -153.816 Base-Backbone interact. energy: 4.720 local terms energy: -199.880145 where: bonds (distance) C4'-P energy: -40.046 bonds (distance) P-C4' energy: -47.660 flat angles C4'-P-C4' energy: -35.821 flat angles P-C4'-P energy: -32.546 tors. eta vs tors. theta energy: -43.807 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 49 Temperature: 0.950000 Total energy: -716.329720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.329720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.129720 (E_RNA) where: Base-Base interactions energy: -401.259 where: short stacking energy: -155.222 Base-Backbone interact. energy: 5.313 local terms energy: -196.183710 where: bonds (distance) C4'-P energy: -39.868 bonds (distance) P-C4' energy: -46.643 flat angles C4'-P-C4' energy: -36.681 flat angles P-C4'-P energy: -30.891 tors. eta vs tors. theta energy: -42.102 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 49 Temperature: 1.000000 Total energy: -715.570823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.570823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.370823 (E_RNA) where: Base-Base interactions energy: -399.235 where: short stacking energy: -151.818 Base-Backbone interact. energy: 5.354 local terms energy: -197.489736 where: bonds (distance) C4'-P energy: -37.852 bonds (distance) P-C4' energy: -47.685 flat angles C4'-P-C4' energy: -33.962 flat angles P-C4'-P energy: -33.257 tors. eta vs tors. theta energy: -44.733 Dist. restrs. and SS energy: -124.200 (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: 7 ===================================== Write number: 49 Temperature: 1.050000 Total energy: -714.011696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.011696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.811696 (E_RNA) where: Base-Base interactions energy: -397.556 where: short stacking energy: -141.807 Base-Backbone interact. energy: 5.262 local terms energy: -197.516908 where: bonds (distance) C4'-P energy: -38.697 bonds (distance) P-C4' energy: -48.176 flat angles C4'-P-C4' energy: -37.048 flat angles P-C4'-P energy: -31.263 tors. eta vs tors. theta energy: -42.334 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 49 Temperature: 1.100000 Total energy: -707.019911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.019911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.819911 (E_RNA) where: Base-Base interactions energy: -389.486 where: short stacking energy: -148.598 Base-Backbone interact. energy: 4.761 local terms energy: -198.094772 where: bonds (distance) C4'-P energy: -37.719 bonds (distance) P-C4' energy: -47.689 flat angles C4'-P-C4' energy: -36.660 flat angles P-C4'-P energy: -34.045 tors. eta vs tors. theta energy: -41.982 Dist. restrs. and SS energy: -124.200 (S_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: 49 Temperature: 1.150000 Total energy: -714.894123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.894123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.694123 (E_RNA) where: Base-Base interactions energy: -396.874 where: short stacking energy: -148.080 Base-Backbone interact. energy: 5.150 local terms energy: -198.970560 where: bonds (distance) C4'-P energy: -40.124 bonds (distance) P-C4' energy: -46.364 flat angles C4'-P-C4' energy: -36.611 flat angles P-C4'-P energy: -34.590 tors. eta vs tors. theta energy: -41.282 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 49 Temperature: 1.200000 Total energy: -702.792276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.792276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.592276 (E_RNA) where: Base-Base interactions energy: -387.538 where: short stacking energy: -149.220 Base-Backbone interact. energy: 5.173 local terms energy: -196.226505 where: bonds (distance) C4'-P energy: -39.467 bonds (distance) P-C4' energy: -47.170 flat angles C4'-P-C4' energy: -34.838 flat angles P-C4'-P energy: -31.754 tors. eta vs tors. theta energy: -42.999 Dist. restrs. and SS energy: -124.200 (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: 10 ===================================== Write number: 49 Temperature: 1.250000 Total energy: -700.070611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.070611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.870611 (E_RNA) where: Base-Base interactions energy: -387.595 where: short stacking energy: -148.119 Base-Backbone interact. energy: 4.468 local terms energy: -192.743343 where: bonds (distance) C4'-P energy: -38.225 bonds (distance) P-C4' energy: -47.915 flat angles C4'-P-C4' energy: -35.117 flat angles P-C4'-P energy: -32.580 tors. eta vs tors. theta energy: -38.907 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 49 Temperature: 1.300000 Total energy: -709.431070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.431070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.231070 (E_RNA) where: Base-Base interactions energy: -393.337 where: short stacking energy: -149.485 Base-Backbone interact. energy: 5.056 local terms energy: -196.950224 where: bonds (distance) C4'-P energy: -39.201 bonds (distance) P-C4' energy: -48.176 flat angles C4'-P-C4' energy: -34.465 flat angles P-C4'-P energy: -33.417 tors. eta vs tors. theta energy: -41.692 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 49 Temperature: 1.350000 Total energy: -700.346354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.346354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.146354 (E_RNA) where: Base-Base interactions energy: -389.594 where: short stacking energy: -152.636 Base-Backbone interact. energy: 5.346 local terms energy: -191.898546 where: bonds (distance) C4'-P energy: -39.387 bonds (distance) P-C4' energy: -48.182 flat angles C4'-P-C4' energy: -33.239 flat angles P-C4'-P energy: -30.430 tors. eta vs tors. theta energy: -40.659 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 50 Temperature: 0.900000 Total energy: -717.102957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.102957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.902957 (E_RNA) where: Base-Base interactions energy: -396.851 where: short stacking energy: -153.129 Base-Backbone interact. energy: 5.152 local terms energy: -201.204629 where: bonds (distance) C4'-P energy: -39.015 bonds (distance) P-C4' energy: -47.943 flat angles C4'-P-C4' energy: -36.813 flat angles P-C4'-P energy: -34.254 tors. eta vs tors. theta energy: -43.180 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 50 Temperature: 0.950000 Total energy: -716.652661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.652661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.452661 (E_RNA) where: Base-Base interactions energy: -398.821 where: short stacking energy: -154.368 Base-Backbone interact. energy: 4.064 local terms energy: -197.695596 where: bonds (distance) C4'-P energy: -39.930 bonds (distance) P-C4' energy: -47.474 flat angles C4'-P-C4' energy: -34.239 flat angles P-C4'-P energy: -33.091 tors. eta vs tors. theta energy: -42.962 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 50 Temperature: 1.000000 Total energy: -714.699838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.699838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.499838 (E_RNA) where: Base-Base interactions energy: -397.973 where: short stacking energy: -141.571 Base-Backbone interact. energy: 5.357 local terms energy: -197.883299 where: bonds (distance) C4'-P energy: -39.777 bonds (distance) P-C4' energy: -47.492 flat angles C4'-P-C4' energy: -35.605 flat angles P-C4'-P energy: -33.368 tors. eta vs tors. theta energy: -41.641 Dist. restrs. and SS energy: -124.200 (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: 6 ===================================== Write number: 50 Temperature: 1.050000 Total energy: -715.106945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.106945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.906945 (E_RNA) where: Base-Base interactions energy: -396.122 where: short stacking energy: -151.918 Base-Backbone interact. energy: 5.344 local terms energy: -200.129090 where: bonds (distance) C4'-P energy: -40.348 bonds (distance) P-C4' energy: -46.910 flat angles C4'-P-C4' energy: -36.619 flat angles P-C4'-P energy: -33.074 tors. eta vs tors. theta energy: -43.179 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 50 Temperature: 1.100000 Total energy: -712.205180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.205180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.005180 (E_RNA) where: Base-Base interactions energy: -394.197 where: short stacking energy: -149.990 Base-Backbone interact. energy: 5.235 local terms energy: -199.043684 where: bonds (distance) C4'-P energy: -40.356 bonds (distance) P-C4' energy: -47.943 flat angles C4'-P-C4' energy: -36.057 flat angles P-C4'-P energy: -32.583 tors. eta vs tors. theta energy: -42.105 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 50 Temperature: 1.150000 Total energy: -705.353559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.353559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.153559 (E_RNA) where: Base-Base interactions energy: -387.956 where: short stacking energy: -148.360 Base-Backbone interact. energy: 5.954 local terms energy: -199.151167 where: bonds (distance) C4'-P energy: -38.990 bonds (distance) P-C4' energy: -47.925 flat angles C4'-P-C4' energy: -35.516 flat angles P-C4'-P energy: -33.378 tors. eta vs tors. theta energy: -43.342 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 50 Temperature: 1.200000 Total energy: -711.135428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.135428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.935428 (E_RNA) where: Base-Base interactions energy: -397.092 where: short stacking energy: -151.970 Base-Backbone interact. energy: 5.319 local terms energy: -195.162696 where: bonds (distance) C4'-P energy: -39.761 bonds (distance) P-C4' energy: -47.918 flat angles C4'-P-C4' energy: -32.794 flat angles P-C4'-P energy: -31.969 tors. eta vs tors. theta energy: -42.721 Dist. restrs. and SS energy: -124.200 (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: 50 Temperature: 1.250000 Total energy: -704.723249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.723249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.523249 (E_RNA) where: Base-Base interactions energy: -387.899 where: short stacking energy: -145.238 Base-Backbone interact. energy: 5.075 local terms energy: -197.699621 where: bonds (distance) C4'-P energy: -40.464 bonds (distance) P-C4' energy: -47.682 flat angles C4'-P-C4' energy: -34.806 flat angles P-C4'-P energy: -31.896 tors. eta vs tors. theta energy: -42.852 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 50 Temperature: 1.300000 Total energy: -700.522522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.522522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.322522 (E_RNA) where: Base-Base interactions energy: -384.706 where: short stacking energy: -148.415 Base-Backbone interact. energy: 5.357 local terms energy: -196.973007 where: bonds (distance) C4'-P energy: -38.348 bonds (distance) P-C4' energy: -47.921 flat angles C4'-P-C4' energy: -36.056 flat angles P-C4'-P energy: -33.386 tors. eta vs tors. theta energy: -41.262 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 50 Temperature: 1.350000 Total energy: -698.774532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.774532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.574532 (E_RNA) where: Base-Base interactions energy: -386.497 where: short stacking energy: -149.356 Base-Backbone interact. energy: 5.372 local terms energy: -193.448764 where: bonds (distance) C4'-P energy: -37.139 bonds (distance) P-C4' energy: -45.204 flat angles C4'-P-C4' energy: -36.813 flat angles P-C4'-P energy: -32.089 tors. eta vs tors. theta energy: -42.204 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 51 Temperature: 0.900000 Total energy: -716.732267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.732267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.532267 (E_RNA) where: Base-Base interactions energy: -398.088 where: short stacking energy: -153.150 Base-Backbone interact. energy: 5.309 local terms energy: -199.752876 where: bonds (distance) C4'-P energy: -38.932 bonds (distance) P-C4' energy: -46.872 flat angles C4'-P-C4' energy: -36.635 flat angles P-C4'-P energy: -34.322 tors. eta vs tors. theta energy: -42.991 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 51 Temperature: 0.950000 Total energy: -715.822778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.822778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.622778 (E_RNA) where: Base-Base interactions energy: -397.171 where: short stacking energy: -152.494 Base-Backbone interact. energy: 5.295 local terms energy: -199.746868 where: bonds (distance) C4'-P energy: -38.411 bonds (distance) P-C4' energy: -47.946 flat angles C4'-P-C4' energy: -35.784 flat angles P-C4'-P energy: -34.314 tors. eta vs tors. theta energy: -43.291 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 51 Temperature: 1.000000 Total energy: -715.364312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.364312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.164312 (E_RNA) where: Base-Base interactions energy: -399.429 where: short stacking energy: -149.555 Base-Backbone interact. energy: 5.330 local terms energy: -197.065415 where: bonds (distance) C4'-P energy: -40.179 bonds (distance) P-C4' energy: -46.378 flat angles C4'-P-C4' energy: -35.780 flat angles P-C4'-P energy: -32.236 tors. eta vs tors. theta energy: -42.493 Dist. restrs. and SS energy: -124.200 (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: 3 ===================================== Write number: 51 Temperature: 1.050000 Total energy: -713.227105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.227105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.027105 (E_RNA) where: Base-Base interactions energy: -395.901 where: short stacking energy: -152.398 Base-Backbone interact. energy: 5.338 local terms energy: -198.464100 where: bonds (distance) C4'-P energy: -38.544 bonds (distance) P-C4' energy: -47.259 flat angles C4'-P-C4' energy: -36.142 flat angles P-C4'-P energy: -33.663 tors. eta vs tors. theta energy: -42.856 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 51 Temperature: 1.100000 Total energy: -714.059467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.059467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.859467 (E_RNA) where: Base-Base interactions energy: -396.949 where: short stacking energy: -151.765 Base-Backbone interact. energy: 5.395 local terms energy: -198.305142 where: bonds (distance) C4'-P energy: -38.518 bonds (distance) P-C4' energy: -47.707 flat angles C4'-P-C4' energy: -34.613 flat angles P-C4'-P energy: -34.520 tors. eta vs tors. theta energy: -42.948 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 51 Temperature: 1.150000 Total energy: -708.705260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.705260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.505260 (E_RNA) where: Base-Base interactions energy: -393.218 where: short stacking energy: -153.320 Base-Backbone interact. energy: 5.405 local terms energy: -196.692163 where: bonds (distance) C4'-P energy: -38.990 bonds (distance) P-C4' energy: -45.959 flat angles C4'-P-C4' energy: -35.635 flat angles P-C4'-P energy: -33.390 tors. eta vs tors. theta energy: -42.718 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 51 Temperature: 1.200000 Total energy: -701.959698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.959698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.759698 (E_RNA) where: Base-Base interactions energy: -388.673 where: short stacking energy: -147.784 Base-Backbone interact. energy: 5.560 local terms energy: -194.647021 where: bonds (distance) C4'-P energy: -39.201 bonds (distance) P-C4' energy: -46.790 flat angles C4'-P-C4' energy: -35.827 flat angles P-C4'-P energy: -34.021 tors. eta vs tors. theta energy: -38.808 Dist. restrs. and SS energy: -124.200 (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: 9 ===================================== Write number: 51 Temperature: 1.250000 Total energy: -700.073181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.073181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.873181 (E_RNA) where: Base-Base interactions energy: -385.062 where: short stacking energy: -148.477 Base-Backbone interact. energy: 5.341 local terms energy: -196.151737 where: bonds (distance) C4'-P energy: -39.276 bonds (distance) P-C4' energy: -48.176 flat angles C4'-P-C4' energy: -35.712 flat angles P-C4'-P energy: -31.784 tors. eta vs tors. theta energy: -41.205 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 51 Temperature: 1.300000 Total energy: -694.956631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.956631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.756631 (E_RNA) where: Base-Base interactions energy: -385.532 where: short stacking energy: -142.022 Base-Backbone interact. energy: 5.062 local terms energy: -190.286646 where: bonds (distance) C4'-P energy: -38.766 bonds (distance) P-C4' energy: -47.424 flat angles C4'-P-C4' energy: -32.594 flat angles P-C4'-P energy: -32.263 tors. eta vs tors. theta energy: -39.239 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 51 Temperature: 1.350000 Total energy: -702.856574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.856574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.656574 (E_RNA) where: Base-Base interactions energy: -389.925 where: short stacking energy: -149.551 Base-Backbone interact. energy: 4.923 local terms energy: -193.654808 where: bonds (distance) C4'-P energy: -38.618 bonds (distance) P-C4' energy: -46.875 flat angles C4'-P-C4' energy: -35.058 flat angles P-C4'-P energy: -31.104 tors. eta vs tors. theta energy: -41.999 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 52 Temperature: 0.900000 Total energy: -714.555003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.555003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.355003 (E_RNA) where: Base-Base interactions energy: -396.733 where: short stacking energy: -153.484 Base-Backbone interact. energy: 5.290 local terms energy: -198.912812 where: bonds (distance) C4'-P energy: -40.054 bonds (distance) P-C4' energy: -47.689 flat angles C4'-P-C4' energy: -35.167 flat angles P-C4'-P energy: -32.607 tors. eta vs tors. theta energy: -43.396 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 52 Temperature: 0.950000 Total energy: -712.943938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.943938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.743938 (E_RNA) where: Base-Base interactions energy: -398.503 where: short stacking energy: -155.133 Base-Backbone interact. energy: 4.876 local terms energy: -195.116562 where: bonds (distance) C4'-P energy: -39.769 bonds (distance) P-C4' energy: -47.946 flat angles C4'-P-C4' energy: -35.103 flat angles P-C4'-P energy: -29.339 tors. eta vs tors. theta energy: -42.959 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 52 Temperature: 1.000000 Total energy: -715.868721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.868721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.668721 (E_RNA) where: Base-Base interactions energy: -401.797 where: short stacking energy: -150.116 Base-Backbone interact. energy: 5.384 local terms energy: -195.255749 where: bonds (distance) C4'-P energy: -38.490 bonds (distance) P-C4' energy: -46.456 flat angles C4'-P-C4' energy: -36.035 flat angles P-C4'-P energy: -31.542 tors. eta vs tors. theta energy: -42.733 Dist. restrs. and SS energy: -124.200 (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: 3 ===================================== Write number: 52 Temperature: 1.050000 Total energy: -715.611179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.611179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.411179 (E_RNA) where: Base-Base interactions energy: -397.514 where: short stacking energy: -152.265 Base-Backbone interact. energy: 5.324 local terms energy: -199.221073 where: bonds (distance) C4'-P energy: -40.249 bonds (distance) P-C4' energy: -47.399 flat angles C4'-P-C4' energy: -36.476 flat angles P-C4'-P energy: -32.495 tors. eta vs tors. theta energy: -42.602 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 52 Temperature: 1.100000 Total energy: -717.962346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.962346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.762346 (E_RNA) where: Base-Base interactions energy: -403.783 where: short stacking energy: -149.763 Base-Backbone interact. energy: 5.009 local terms energy: -194.988430 where: bonds (distance) C4'-P energy: -39.379 bonds (distance) P-C4' energy: -47.496 flat angles C4'-P-C4' energy: -34.317 flat angles P-C4'-P energy: -32.760 tors. eta vs tors. theta energy: -41.038 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 52 Temperature: 1.150000 Total energy: -702.964697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.964697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.764697 (E_RNA) where: Base-Base interactions energy: -398.351 where: short stacking energy: -144.964 Base-Backbone interact. energy: 5.215 local terms energy: -185.628686 where: bonds (distance) C4'-P energy: -36.283 bonds (distance) P-C4' energy: -45.002 flat angles C4'-P-C4' energy: -33.119 flat angles P-C4'-P energy: -33.425 tors. eta vs tors. theta energy: -37.800 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 52 Temperature: 1.200000 Total energy: -712.696818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.696818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.496818 (E_RNA) where: Base-Base interactions energy: -394.400 where: short stacking energy: -151.258 Base-Backbone interact. energy: 5.269 local terms energy: -199.365299 where: bonds (distance) C4'-P energy: -40.348 bonds (distance) P-C4' energy: -47.915 flat angles C4'-P-C4' energy: -35.321 flat angles P-C4'-P energy: -33.419 tors. eta vs tors. theta energy: -42.363 Dist. restrs. and SS energy: -124.200 (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: 4 ===================================== Write number: 52 Temperature: 1.250000 Total energy: -708.962127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.962127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.762127 (E_RNA) where: Base-Base interactions energy: -394.203 where: short stacking energy: -148.900 Base-Backbone interact. energy: 5.326 local terms energy: -195.885174 where: bonds (distance) C4'-P energy: -39.379 bonds (distance) P-C4' energy: -46.998 flat angles C4'-P-C4' energy: -36.463 flat angles P-C4'-P energy: -30.002 tors. eta vs tors. theta energy: -43.043 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 52 Temperature: 1.300000 Total energy: -713.572342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.572342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.372342 (E_RNA) where: Base-Base interactions energy: -400.275 where: short stacking energy: -148.453 Base-Backbone interact. energy: 5.206 local terms energy: -194.304172 where: bonds (distance) C4'-P energy: -38.783 bonds (distance) P-C4' energy: -47.424 flat angles C4'-P-C4' energy: -35.738 flat angles P-C4'-P energy: -31.673 tors. eta vs tors. theta energy: -40.685 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 52 Temperature: 1.350000 Total energy: -702.388942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.388942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.188942 (E_RNA) where: Base-Base interactions energy: -391.488 where: short stacking energy: -149.251 Base-Backbone interact. energy: 7.006 local terms energy: -193.707604 where: bonds (distance) C4'-P energy: -39.289 bonds (distance) P-C4' energy: -46.551 flat angles C4'-P-C4' energy: -34.975 flat angles P-C4'-P energy: -30.341 tors. eta vs tors. theta energy: -42.552 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 53 Temperature: 0.900000 Total energy: -717.079315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.079315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.879315 (E_RNA) where: Base-Base interactions energy: -397.629 where: short stacking energy: -152.968 Base-Backbone interact. energy: 5.115 local terms energy: -200.366059 where: bonds (distance) C4'-P energy: -39.645 bonds (distance) P-C4' energy: -47.256 flat angles C4'-P-C4' energy: -36.515 flat angles P-C4'-P energy: -33.613 tors. eta vs tors. theta energy: -43.337 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 53 Temperature: 0.950000 Total energy: -715.232936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.232936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.032936 (E_RNA) where: Base-Base interactions energy: -397.510 where: short stacking energy: -147.063 Base-Backbone interact. energy: 4.683 local terms energy: -198.206596 where: bonds (distance) C4'-P energy: -40.356 bonds (distance) P-C4' energy: -47.238 flat angles C4'-P-C4' energy: -35.613 flat angles P-C4'-P energy: -32.443 tors. eta vs tors. theta energy: -42.557 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 53 Temperature: 1.000000 Total energy: -716.811166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.811166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.611166 (E_RNA) where: Base-Base interactions energy: -399.353 where: short stacking energy: -154.023 Base-Backbone interact. energy: 4.443 local terms energy: -197.700295 where: bonds (distance) C4'-P energy: -39.015 bonds (distance) P-C4' energy: -47.428 flat angles C4'-P-C4' energy: -35.695 flat angles P-C4'-P energy: -33.211 tors. eta vs tors. theta energy: -42.351 Dist. restrs. and SS energy: -124.200 (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: 3 ===================================== Write number: 53 Temperature: 1.050000 Total energy: -713.088507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.088507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.888507 (E_RNA) where: Base-Base interactions energy: -398.569 where: short stacking energy: -149.334 Base-Backbone interact. energy: 5.340 local terms energy: -195.659765 where: bonds (distance) C4'-P energy: -39.938 bonds (distance) P-C4' energy: -46.124 flat angles C4'-P-C4' energy: -36.227 flat angles P-C4'-P energy: -32.514 tors. eta vs tors. theta energy: -40.856 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 53 Temperature: 1.100000 Total energy: -704.220058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.220058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.020058 (E_RNA) where: Base-Base interactions energy: -393.135 where: short stacking energy: -142.494 Base-Backbone interact. energy: 6.026 local terms energy: -192.910314 where: bonds (distance) C4'-P energy: -36.415 bonds (distance) P-C4' energy: -47.921 flat angles C4'-P-C4' energy: -34.809 flat angles P-C4'-P energy: -33.733 tors. eta vs tors. theta energy: -40.032 Dist. restrs. and SS energy: -124.200 (S_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: 53 Temperature: 1.150000 Total energy: -708.810748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.810748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.610748 (E_RNA) where: Base-Base interactions energy: -390.909 where: short stacking energy: -152.802 Base-Backbone interact. energy: 5.700 local terms energy: -199.401930 where: bonds (distance) C4'-P energy: -40.240 bonds (distance) P-C4' energy: -47.216 flat angles C4'-P-C4' energy: -36.276 flat angles P-C4'-P energy: -33.398 tors. eta vs tors. theta energy: -42.272 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 53 Temperature: 1.200000 Total energy: -708.624758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.624758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.424758 (E_RNA) where: Base-Base interactions energy: -394.027 where: short stacking energy: -145.565 Base-Backbone interact. energy: 5.398 local terms energy: -195.796383 where: bonds (distance) C4'-P energy: -40.348 bonds (distance) P-C4' energy: -46.576 flat angles C4'-P-C4' energy: -36.410 flat angles P-C4'-P energy: -31.508 tors. eta vs tors. theta energy: -40.954 Dist. restrs. and SS energy: -124.200 (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: 1 ===================================== Write number: 53 Temperature: 1.250000 Total energy: -708.750478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.750478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.550478 (E_RNA) where: Base-Base interactions energy: -394.573 where: short stacking energy: -152.267 Base-Backbone interact. energy: 5.341 local terms energy: -195.319124 where: bonds (distance) C4'-P energy: -38.580 bonds (distance) P-C4' energy: -44.950 flat angles C4'-P-C4' energy: -35.807 flat angles P-C4'-P energy: -32.267 tors. eta vs tors. theta energy: -43.716 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 53 Temperature: 1.300000 Total energy: -709.248886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.248886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.048886 (E_RNA) where: Base-Base interactions energy: -394.941 where: short stacking energy: -149.043 Base-Backbone interact. energy: 5.917 local terms energy: -196.025381 where: bonds (distance) C4'-P energy: -39.761 bonds (distance) P-C4' energy: -46.611 flat angles C4'-P-C4' energy: -34.662 flat angles P-C4'-P energy: -31.974 tors. eta vs tors. theta energy: -43.018 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 53 Temperature: 1.350000 Total energy: -700.046419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.046419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.846419 (E_RNA) where: Base-Base interactions energy: -388.808 where: short stacking energy: -147.554 Base-Backbone interact. energy: 5.963 local terms energy: -193.000766 where: bonds (distance) C4'-P energy: -38.246 bonds (distance) P-C4' energy: -46.765 flat angles C4'-P-C4' energy: -34.830 flat angles P-C4'-P energy: -34.036 tors. eta vs tors. theta energy: -39.123 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 54 Temperature: 0.900000 Total energy: -718.185730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.185730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.985730 (E_RNA) where: Base-Base interactions energy: -402.844 where: short stacking energy: -151.263 Base-Backbone interact. energy: 5.317 local terms energy: -196.458725 where: bonds (distance) C4'-P energy: -38.783 bonds (distance) P-C4' energy: -46.872 flat angles C4'-P-C4' energy: -36.024 flat angles P-C4'-P energy: -31.527 tors. eta vs tors. theta energy: -43.253 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 54 Temperature: 0.950000 Total energy: -716.577450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.577450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.377450 (E_RNA) where: Base-Base interactions energy: -395.058 where: short stacking energy: -155.492 Base-Backbone interact. energy: 5.094 local terms energy: -202.413740 where: bonds (distance) C4'-P energy: -40.365 bonds (distance) P-C4' energy: -48.186 flat angles C4'-P-C4' energy: -36.776 flat angles P-C4'-P energy: -34.249 tors. eta vs tors. theta energy: -42.838 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 54 Temperature: 1.000000 Total energy: -710.999355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.999355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.799355 (E_RNA) where: Base-Base interactions energy: -393.686 where: short stacking energy: -150.011 Base-Backbone interact. energy: 5.375 local terms energy: -198.487970 where: bonds (distance) C4'-P energy: -39.930 bonds (distance) P-C4' energy: -47.915 flat angles C4'-P-C4' energy: -35.867 flat angles P-C4'-P energy: -33.116 tors. eta vs tors. theta energy: -41.661 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 54 Temperature: 1.050000 Total energy: -719.731998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.731998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.531998 (E_RNA) where: Base-Base interactions energy: -400.762 where: short stacking energy: -153.412 Base-Backbone interact. energy: 3.709 local terms energy: -198.479020 where: bonds (distance) C4'-P energy: -39.114 bonds (distance) P-C4' energy: -47.235 flat angles C4'-P-C4' energy: -36.586 flat angles P-C4'-P energy: -32.021 tors. eta vs tors. theta energy: -43.523 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 54 Temperature: 1.100000 Total energy: -715.791160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.791160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.591160 (E_RNA) where: Base-Base interactions energy: -397.177 where: short stacking energy: -153.203 Base-Backbone interact. energy: 5.285 local terms energy: -199.698541 where: bonds (distance) C4'-P energy: -38.100 bonds (distance) P-C4' energy: -47.943 flat angles C4'-P-C4' energy: -36.497 flat angles P-C4'-P energy: -33.110 tors. eta vs tors. theta energy: -44.048 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 54 Temperature: 1.150000 Total energy: -713.810179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.810179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.610179 (E_RNA) where: Base-Base interactions energy: -397.936 where: short stacking energy: -148.945 Base-Backbone interact. energy: 5.164 local terms energy: -196.837647 where: bonds (distance) C4'-P energy: -38.862 bonds (distance) P-C4' energy: -47.452 flat angles C4'-P-C4' energy: -35.126 flat angles P-C4'-P energy: -33.277 tors. eta vs tors. theta energy: -42.121 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 54 Temperature: 1.200000 Total energy: -712.213311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.213311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.013311 (E_RNA) where: Base-Base interactions energy: -398.917 where: short stacking energy: -153.575 Base-Backbone interact. energy: 5.040 local terms energy: -194.135790 where: bonds (distance) C4'-P energy: -38.817 bonds (distance) P-C4' energy: -44.955 flat angles C4'-P-C4' energy: -36.268 flat angles P-C4'-P energy: -30.761 tors. eta vs tors. theta energy: -43.335 Dist. restrs. and SS energy: -124.200 (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: 6 ===================================== Write number: 54 Temperature: 1.250000 Total energy: -702.973536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.973536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.773536 (E_RNA) where: Base-Base interactions energy: -394.841 where: short stacking energy: -152.658 Base-Backbone interact. energy: 5.440 local terms energy: -189.372909 where: bonds (distance) C4'-P energy: -38.602 bonds (distance) P-C4' energy: -47.685 flat angles C4'-P-C4' energy: -32.924 flat angles P-C4'-P energy: -26.755 tors. eta vs tors. theta energy: -43.408 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 54 Temperature: 1.300000 Total energy: -711.092438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.092438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.892438 (E_RNA) where: Base-Base interactions energy: -392.506 where: short stacking energy: -151.365 Base-Backbone interact. energy: 5.451 local terms energy: -199.837506 where: bonds (distance) C4'-P energy: -39.537 bonds (distance) P-C4' energy: -47.489 flat angles C4'-P-C4' energy: -35.031 flat angles P-C4'-P energy: -32.592 tors. eta vs tors. theta energy: -45.188 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 54 Temperature: 1.350000 Total energy: -706.149411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.149411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.949411 (E_RNA) where: Base-Base interactions energy: -392.861 where: short stacking energy: -144.419 Base-Backbone interact. energy: 5.277 local terms energy: -194.366229 where: bonds (distance) C4'-P energy: -35.807 bonds (distance) P-C4' energy: -47.259 flat angles C4'-P-C4' energy: -36.045 flat angles P-C4'-P energy: -31.093 tors. eta vs tors. theta energy: -44.163 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 55 Temperature: 0.900000 Total energy: -717.280252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.280252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.080252 (E_RNA) where: Base-Base interactions energy: -400.614 where: short stacking energy: -148.325 Base-Backbone interact. energy: 5.566 local terms energy: -198.032263 where: bonds (distance) C4'-P energy: -38.813 bonds (distance) P-C4' energy: -47.682 flat angles C4'-P-C4' energy: -35.146 flat angles P-C4'-P energy: -32.485 tors. eta vs tors. theta energy: -43.907 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 55 Temperature: 0.950000 Total energy: -713.437342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.437342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.237342 (E_RNA) where: Base-Base interactions energy: -395.898 where: short stacking energy: -152.679 Base-Backbone interact. energy: 5.322 local terms energy: -198.661941 where: bonds (distance) C4'-P energy: -39.947 bonds (distance) P-C4' energy: -46.388 flat angles C4'-P-C4' energy: -36.225 flat angles P-C4'-P energy: -34.187 tors. eta vs tors. theta energy: -41.915 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 55 Temperature: 1.000000 Total energy: -716.256537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.256537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.056537 (E_RNA) where: Base-Base interactions energy: -400.127 where: short stacking energy: -153.722 Base-Backbone interact. energy: 5.371 local terms energy: -197.300801 where: bonds (distance) C4'-P energy: -39.218 bonds (distance) P-C4' energy: -47.689 flat angles C4'-P-C4' energy: -36.016 flat angles P-C4'-P energy: -32.631 tors. eta vs tors. theta energy: -41.747 Dist. restrs. and SS energy: -124.200 (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: 9 ===================================== Write number: 55 Temperature: 1.050000 Total energy: -714.790243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.790243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.590243 (E_RNA) where: Base-Base interactions energy: -395.800 where: short stacking energy: -153.734 Base-Backbone interact. energy: 5.363 local terms energy: -200.153391 where: bonds (distance) C4'-P energy: -40.001 bonds (distance) P-C4' energy: -47.925 flat angles C4'-P-C4' energy: -36.423 flat angles P-C4'-P energy: -32.669 tors. eta vs tors. theta energy: -43.136 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 55 Temperature: 1.100000 Total energy: -713.072772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.072772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.872772 (E_RNA) where: Base-Base interactions energy: -394.768 where: short stacking energy: -151.031 Base-Backbone interact. energy: 3.626 local terms energy: -197.730150 where: bonds (distance) C4'-P energy: -39.930 bonds (distance) P-C4' energy: -47.403 flat angles C4'-P-C4' energy: -35.407 flat angles P-C4'-P energy: -31.950 tors. eta vs tors. theta energy: -43.040 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. 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: -706.776824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.776824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.576824 (E_RNA) where: Base-Base interactions energy: -389.954 where: short stacking energy: -147.762 Base-Backbone interact. energy: 5.126 local terms energy: -197.749696 where: bonds (distance) C4'-P energy: -38.216 bonds (distance) P-C4' energy: -47.027 flat angles C4'-P-C4' energy: -35.916 flat angles P-C4'-P energy: -33.490 tors. eta vs tors. theta energy: -43.102 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 55 Temperature: 1.200000 Total energy: -708.313912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.313912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.113912 (E_RNA) where: Base-Base interactions energy: -390.898 where: short stacking energy: -149.400 Base-Backbone interact. energy: 5.287 local terms energy: -198.502616 where: bonds (distance) C4'-P energy: -39.483 bonds (distance) P-C4' energy: -47.664 flat angles C4'-P-C4' energy: -35.500 flat angles P-C4'-P energy: -34.479 tors. eta vs tors. theta energy: -41.376 Dist. restrs. and SS energy: -124.200 (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: 55 Temperature: 1.250000 Total energy: -704.652542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.652542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.452542 (E_RNA) where: Base-Base interactions energy: -394.048 where: short stacking energy: -144.189 Base-Backbone interact. energy: 5.973 local terms energy: -192.377109 where: bonds (distance) C4'-P energy: -39.425 bonds (distance) P-C4' energy: -47.939 flat angles C4'-P-C4' energy: -35.874 flat angles P-C4'-P energy: -28.767 tors. eta vs tors. theta energy: -40.371 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 55 Temperature: 1.300000 Total energy: -702.666697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.666697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.466697 (E_RNA) where: Base-Base interactions energy: -384.465 where: short stacking energy: -141.624 Base-Backbone interact. energy: 3.815 local terms energy: -197.816888 where: bonds (distance) C4'-P energy: -39.495 bonds (distance) P-C4' energy: -47.397 flat angles C4'-P-C4' energy: -35.793 flat angles P-C4'-P energy: -33.528 tors. eta vs tors. theta energy: -41.604 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 55 Temperature: 1.350000 Total energy: -705.023780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.023780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.823780 (E_RNA) where: Base-Base interactions energy: -393.885 where: short stacking energy: -150.520 Base-Backbone interact. energy: 6.157 local terms energy: -193.095062 where: bonds (distance) C4'-P energy: -37.425 bonds (distance) P-C4' energy: -45.213 flat angles C4'-P-C4' energy: -35.562 flat angles P-C4'-P energy: -32.403 tors. eta vs tors. theta energy: -42.492 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 56 Temperature: 0.900000 Total energy: -714.024807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.024807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.824807 (E_RNA) where: Base-Base interactions energy: -398.162 where: short stacking energy: -152.107 Base-Backbone interact. energy: 5.295 local terms energy: -196.957531 where: bonds (distance) C4'-P energy: -39.636 bonds (distance) P-C4' energy: -46.765 flat angles C4'-P-C4' energy: -36.601 flat angles P-C4'-P energy: -32.931 tors. eta vs tors. theta energy: -41.025 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 56 Temperature: 0.950000 Total energy: -714.322802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.322802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.122802 (E_RNA) where: Base-Base interactions energy: -397.130 where: short stacking energy: -146.239 Base-Backbone interact. energy: 5.300 local terms energy: -198.292724 where: bonds (distance) C4'-P energy: -39.219 bonds (distance) P-C4' energy: -48.172 flat angles C4'-P-C4' energy: -36.197 flat angles P-C4'-P energy: -33.252 tors. eta vs tors. theta energy: -41.453 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 56 Temperature: 1.000000 Total energy: -721.626131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.626131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.426131 (E_RNA) where: Base-Base interactions energy: -405.972 where: short stacking energy: -149.673 Base-Backbone interact. energy: 4.975 local terms energy: -196.428724 where: bonds (distance) C4'-P energy: -38.634 bonds (distance) P-C4' energy: -46.315 flat angles C4'-P-C4' energy: -35.898 flat angles P-C4'-P energy: -33.251 tors. eta vs tors. theta energy: -42.331 Dist. restrs. and SS energy: -124.200 (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: 7 ===================================== Write number: 56 Temperature: 1.050000 Total energy: -714.731945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.731945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.531945 (E_RNA) where: Base-Base interactions energy: -399.065 where: short stacking energy: -157.308 Base-Backbone interact. energy: 5.442 local terms energy: -196.908816 where: bonds (distance) C4'-P energy: -39.947 bonds (distance) P-C4' energy: -47.452 flat angles C4'-P-C4' energy: -33.509 flat angles P-C4'-P energy: -33.576 tors. eta vs tors. theta energy: -42.425 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 56 Temperature: 1.100000 Total energy: -707.278779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.278779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.078779 (E_RNA) where: Base-Base interactions energy: -393.936 where: short stacking energy: -156.016 Base-Backbone interact. energy: 5.428 local terms energy: -194.570616 where: bonds (distance) C4'-P energy: -40.249 bonds (distance) P-C4' energy: -44.921 flat angles C4'-P-C4' energy: -33.058 flat angles P-C4'-P energy: -34.171 tors. eta vs tors. theta energy: -42.172 Dist. restrs. and SS energy: -124.200 (S_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: 56 Temperature: 1.150000 Total energy: -713.344584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.344584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.144584 (E_RNA) where: Base-Base interactions energy: -395.423 where: short stacking energy: -154.111 Base-Backbone interact. energy: 5.412 local terms energy: -199.133874 where: bonds (distance) C4'-P energy: -38.633 bonds (distance) P-C4' energy: -48.176 flat angles C4'-P-C4' energy: -36.441 flat angles P-C4'-P energy: -32.354 tors. eta vs tors. theta energy: -43.530 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 56 Temperature: 1.200000 Total energy: -707.090570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.090570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.890570 (E_RNA) where: Base-Base interactions energy: -393.457 where: short stacking energy: -152.478 Base-Backbone interact. energy: 5.406 local terms energy: -194.839596 where: bonds (distance) C4'-P energy: -39.487 bonds (distance) P-C4' energy: -48.172 flat angles C4'-P-C4' energy: -33.994 flat angles P-C4'-P energy: -32.992 tors. eta vs tors. theta energy: -40.195 Dist. restrs. and SS energy: -124.200 (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: 56 Temperature: 1.250000 Total energy: -693.331627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.331627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.131627 (E_RNA) where: Base-Base interactions energy: -378.634 where: short stacking energy: -140.766 Base-Backbone interact. energy: 5.227 local terms energy: -195.724911 where: bonds (distance) C4'-P energy: -40.348 bonds (distance) P-C4' energy: -47.259 flat angles C4'-P-C4' energy: -37.165 flat angles P-C4'-P energy: -33.498 tors. eta vs tors. theta energy: -37.454 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 56 Temperature: 1.300000 Total energy: -708.758500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.758500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.558500 (E_RNA) where: Base-Base interactions energy: -394.379 where: short stacking energy: -151.965 Base-Backbone interact. energy: 5.297 local terms energy: -195.475827 where: bonds (distance) C4'-P energy: -38.092 bonds (distance) P-C4' energy: -47.256 flat angles C4'-P-C4' energy: -36.773 flat angles P-C4'-P energy: -30.066 tors. eta vs tors. theta energy: -43.289 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 56 Temperature: 1.350000 Total energy: -706.097705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.097705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.897705 (E_RNA) where: Base-Base interactions energy: -393.367 where: short stacking energy: -147.387 Base-Backbone interact. energy: 5.423 local terms energy: -193.953232 where: bonds (distance) C4'-P energy: -39.119 bonds (distance) P-C4' energy: -47.946 flat angles C4'-P-C4' energy: -33.972 flat angles P-C4'-P energy: -30.997 tors. eta vs tors. theta energy: -41.918 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 57 Temperature: 0.900000 Total energy: -713.377739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.377739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.177739 (E_RNA) where: Base-Base interactions energy: -395.541 where: short stacking energy: -146.381 Base-Backbone interact. energy: 5.234 local terms energy: -198.869926 where: bonds (distance) C4'-P energy: -38.456 bonds (distance) P-C4' energy: -47.915 flat angles C4'-P-C4' energy: -35.532 flat angles P-C4'-P energy: -34.954 tors. eta vs tors. theta energy: -42.014 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 57 Temperature: 0.950000 Total energy: -721.033933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.033933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.833933 (E_RNA) where: Base-Base interactions energy: -403.603 where: short stacking energy: -150.561 Base-Backbone interact. energy: 5.139 local terms energy: -198.369916 where: bonds (distance) C4'-P energy: -40.286 bonds (distance) P-C4' energy: -48.182 flat angles C4'-P-C4' energy: -36.214 flat angles P-C4'-P energy: -33.011 tors. eta vs tors. theta energy: -40.676 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 57 Temperature: 1.000000 Total energy: -718.567150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.567150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.367150 (E_RNA) where: Base-Base interactions energy: -398.978 where: short stacking energy: -153.456 Base-Backbone interact. energy: 5.308 local terms energy: -200.697582 where: bonds (distance) C4'-P energy: -40.009 bonds (distance) P-C4' energy: -48.176 flat angles C4'-P-C4' energy: -35.648 flat angles P-C4'-P energy: -33.934 tors. eta vs tors. theta energy: -42.931 Dist. restrs. and SS energy: -124.200 (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: 1 ===================================== Write number: 57 Temperature: 1.050000 Total energy: -703.677071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.677071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.477071 (E_RNA) where: Base-Base interactions energy: -392.469 where: short stacking energy: -144.856 Base-Backbone interact. energy: 5.390 local terms energy: -192.398069 where: bonds (distance) C4'-P energy: -39.268 bonds (distance) P-C4' energy: -46.611 flat angles C4'-P-C4' energy: -34.222 flat angles P-C4'-P energy: -31.727 tors. eta vs tors. theta energy: -40.570 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 57 Temperature: 1.100000 Total energy: -708.253948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.253948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.053948 (E_RNA) where: Base-Base interactions energy: -396.813 where: short stacking energy: -153.099 Base-Backbone interact. energy: 5.525 local terms energy: -192.766504 where: bonds (distance) C4'-P energy: -39.529 bonds (distance) P-C4' energy: -47.002 flat angles C4'-P-C4' energy: -34.804 flat angles P-C4'-P energy: -32.277 tors. eta vs tors. theta energy: -39.155 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 57 Temperature: 1.150000 Total energy: -709.974091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.974091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.774091 (E_RNA) where: Base-Base interactions energy: -401.276 where: short stacking energy: -148.447 Base-Backbone interact. energy: 5.338 local terms energy: -189.836613 where: bonds (distance) C4'-P energy: -35.214 bonds (distance) P-C4' energy: -46.293 flat angles C4'-P-C4' energy: -35.097 flat angles P-C4'-P energy: -31.681 tors. eta vs tors. theta energy: -41.551 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 57 Temperature: 1.200000 Total energy: -711.450964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.450964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.250964 (E_RNA) where: Base-Base interactions energy: -395.415 where: short stacking energy: -146.677 Base-Backbone interact. energy: 5.450 local terms energy: -197.285893 where: bonds (distance) C4'-P energy: -39.397 bonds (distance) P-C4' energy: -47.256 flat angles C4'-P-C4' energy: -35.747 flat angles P-C4'-P energy: -32.724 tors. eta vs tors. theta energy: -42.162 Dist. restrs. and SS energy: -124.200 (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: 4 ===================================== Write number: 57 Temperature: 1.250000 Total energy: -717.970915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.970915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.770915 (E_RNA) where: Base-Base interactions energy: -401.613 where: short stacking energy: -145.071 Base-Backbone interact. energy: 5.218 local terms energy: -197.375988 where: bonds (distance) C4'-P energy: -36.469 bonds (distance) P-C4' energy: -47.915 flat angles C4'-P-C4' energy: -36.252 flat angles P-C4'-P energy: -33.513 tors. eta vs tors. theta energy: -43.228 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 57 Temperature: 1.300000 Total energy: -696.295503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.295503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.095503 (E_RNA) where: Base-Base interactions energy: -390.801 where: short stacking energy: -149.587 Base-Backbone interact. energy: 5.406 local terms energy: -186.700065 where: bonds (distance) C4'-P energy: -36.423 bonds (distance) P-C4' energy: -47.403 flat angles C4'-P-C4' energy: -30.380 flat angles P-C4'-P energy: -31.101 tors. eta vs tors. theta energy: -41.392 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 57 Temperature: 1.350000 Total energy: -692.753724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.753724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.553724 (E_RNA) where: Base-Base interactions energy: -379.136 where: short stacking energy: -144.390 Base-Backbone interact. energy: 5.199 local terms energy: -194.616323 where: bonds (distance) C4'-P energy: -39.876 bonds (distance) P-C4' energy: -47.492 flat angles C4'-P-C4' energy: -36.533 flat angles P-C4'-P energy: -33.931 tors. eta vs tors. theta energy: -36.784 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 58 Temperature: 0.900000 Total energy: -717.228346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.228346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.028346 (E_RNA) where: Base-Base interactions energy: -398.786 where: short stacking energy: -153.035 Base-Backbone interact. energy: 5.294 local terms energy: -199.536550 where: bonds (distance) C4'-P energy: -39.839 bonds (distance) P-C4' energy: -47.946 flat angles C4'-P-C4' energy: -35.687 flat angles P-C4'-P energy: -33.308 tors. eta vs tors. theta energy: -42.756 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 58 Temperature: 0.950000 Total energy: -714.358458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.358458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.158458 (E_RNA) where: Base-Base interactions energy: -397.665 where: short stacking energy: -144.730 Base-Backbone interact. energy: 5.321 local terms energy: -197.814196 where: bonds (distance) C4'-P energy: -39.938 bonds (distance) P-C4' energy: -47.915 flat angles C4'-P-C4' energy: -34.002 flat angles P-C4'-P energy: -33.781 tors. eta vs tors. theta energy: -42.178 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 58 Temperature: 1.000000 Total energy: -717.032656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.032656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.832656 (E_RNA) where: Base-Base interactions energy: -400.550 where: short stacking energy: -155.995 Base-Backbone interact. energy: 5.449 local terms energy: -197.732081 where: bonds (distance) C4'-P energy: -39.209 bonds (distance) P-C4' energy: -47.492 flat angles C4'-P-C4' energy: -35.586 flat angles P-C4'-P energy: -31.794 tors. eta vs tors. theta energy: -43.651 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 58 Temperature: 1.050000 Total energy: -716.049664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.049664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.849664 (E_RNA) where: Base-Base interactions energy: -407.277 where: short stacking energy: -148.156 Base-Backbone interact. energy: 5.308 local terms energy: -189.880761 where: bonds (distance) C4'-P energy: -39.992 bonds (distance) P-C4' energy: -44.903 flat angles C4'-P-C4' energy: -33.597 flat angles P-C4'-P energy: -31.329 tors. eta vs tors. theta energy: -40.059 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 58 Temperature: 1.100000 Total energy: -709.285783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.285783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.085783 (E_RNA) where: Base-Base interactions energy: -397.498 where: short stacking energy: -143.829 Base-Backbone interact. energy: 4.550 local terms energy: -192.137831 where: bonds (distance) C4'-P energy: -40.356 bonds (distance) P-C4' energy: -46.459 flat angles C4'-P-C4' energy: -33.787 flat angles P-C4'-P energy: -32.133 tors. eta vs tors. theta energy: -39.402 Dist. restrs. and SS energy: -124.200 (S_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: 58 Temperature: 1.150000 Total energy: -710.518643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.518643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.318643 (E_RNA) where: Base-Base interactions energy: -393.897 where: short stacking energy: -149.369 Base-Backbone interact. energy: 5.463 local terms energy: -197.884471 where: bonds (distance) C4'-P energy: -40.240 bonds (distance) P-C4' energy: -48.176 flat angles C4'-P-C4' energy: -35.656 flat angles P-C4'-P energy: -32.849 tors. eta vs tors. theta energy: -40.963 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 58 Temperature: 1.200000 Total energy: -712.196739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.196739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.996739 (E_RNA) where: Base-Base interactions energy: -392.939 where: short stacking energy: -150.800 Base-Backbone interact. energy: 3.598 local terms energy: -198.656317 where: bonds (distance) C4'-P energy: -39.201 bonds (distance) P-C4' energy: -47.915 flat angles C4'-P-C4' energy: -34.686 flat angles P-C4'-P energy: -33.817 tors. eta vs tors. theta energy: -43.038 Dist. restrs. and SS energy: -124.200 (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: 2 ===================================== Write number: 58 Temperature: 1.250000 Total energy: -700.368039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.368039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.168039 (E_RNA) where: Base-Base interactions energy: -386.568 where: short stacking energy: -149.952 Base-Backbone interact. energy: 5.301 local terms energy: -194.901821 where: bonds (distance) C4'-P energy: -40.124 bonds (distance) P-C4' energy: -45.889 flat angles C4'-P-C4' energy: -35.154 flat angles P-C4'-P energy: -32.447 tors. eta vs tors. theta energy: -41.288 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 58 Temperature: 1.300000 Total energy: -703.326246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.326246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.126246 (E_RNA) where: Base-Base interactions energy: -388.628 where: short stacking energy: -149.208 Base-Backbone interact. energy: 4.603 local terms energy: -195.100906 where: bonds (distance) C4'-P energy: -40.588 bonds (distance) P-C4' energy: -46.554 flat angles C4'-P-C4' energy: -35.041 flat angles P-C4'-P energy: -31.226 tors. eta vs tors. theta energy: -41.691 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 58 Temperature: 1.350000 Total energy: -708.823816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.823816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.623816 (E_RNA) where: Base-Base interactions energy: -395.647 where: short stacking energy: -143.690 Base-Backbone interact. energy: 5.333 local terms energy: -194.309818 where: bonds (distance) C4'-P energy: -40.054 bonds (distance) P-C4' energy: -47.939 flat angles C4'-P-C4' energy: -34.428 flat angles P-C4'-P energy: -30.589 tors. eta vs tors. theta energy: -41.299 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 59 Temperature: 0.900000 Total energy: -711.487373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.487373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.287373 (E_RNA) where: Base-Base interactions energy: -396.587 where: short stacking energy: -150.399 Base-Backbone interact. energy: 5.302 local terms energy: -196.001840 where: bonds (distance) C4'-P energy: -38.341 bonds (distance) P-C4' energy: -47.449 flat angles C4'-P-C4' energy: -36.196 flat angles P-C4'-P energy: -33.023 tors. eta vs tors. theta energy: -40.993 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 59 Temperature: 0.950000 Total energy: -716.845019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.845019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.645019 (E_RNA) where: Base-Base interactions energy: -398.282 where: short stacking energy: -154.930 Base-Backbone interact. energy: 4.300 local terms energy: -198.662871 where: bonds (distance) C4'-P energy: -39.611 bonds (distance) P-C4' energy: -47.145 flat angles C4'-P-C4' energy: -36.308 flat angles P-C4'-P energy: -33.197 tors. eta vs tors. theta energy: -42.402 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 59 Temperature: 1.000000 Total energy: -716.727520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.727520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.527520 (E_RNA) where: Base-Base interactions energy: -399.393 where: short stacking energy: -154.783 Base-Backbone interact. energy: 4.985 local terms energy: -198.119159 where: bonds (distance) C4'-P energy: -39.583 bonds (distance) P-C4' energy: -47.943 flat angles C4'-P-C4' energy: -35.387 flat angles P-C4'-P energy: -32.500 tors. eta vs tors. theta energy: -42.707 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 59 Temperature: 1.050000 Total energy: -716.739696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.739696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.539696 (E_RNA) where: Base-Base interactions energy: -404.222 where: short stacking energy: -148.346 Base-Backbone interact. energy: 5.154 local terms energy: -193.471741 where: bonds (distance) C4'-P energy: -38.146 bonds (distance) P-C4' energy: -46.561 flat angles C4'-P-C4' energy: -33.886 flat angles P-C4'-P energy: -33.671 tors. eta vs tors. theta energy: -41.208 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 59 Temperature: 1.100000 Total energy: -705.456686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.456686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.256686 (E_RNA) where: Base-Base interactions energy: -394.045 where: short stacking energy: -153.620 Base-Backbone interact. energy: 4.460 local terms energy: -191.672314 where: bonds (distance) C4'-P energy: -38.650 bonds (distance) P-C4' energy: -44.074 flat angles C4'-P-C4' energy: -32.025 flat angles P-C4'-P energy: -33.896 tors. eta vs tors. theta energy: -43.027 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 59 Temperature: 1.150000 Total energy: -709.007581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.007581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.807581 (E_RNA) where: Base-Base interactions energy: -391.950 where: short stacking energy: -153.090 Base-Backbone interact. energy: 5.011 local terms energy: -197.869235 where: bonds (distance) C4'-P energy: -40.170 bonds (distance) P-C4' energy: -47.238 flat angles C4'-P-C4' energy: -35.665 flat angles P-C4'-P energy: -31.954 tors. eta vs tors. theta energy: -42.842 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 59 Temperature: 1.200000 Total energy: -708.310959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.310959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.110959 (E_RNA) where: Base-Base interactions energy: -394.715 where: short stacking energy: -150.070 Base-Backbone interact. energy: 5.441 local terms energy: -194.837725 where: bonds (distance) C4'-P energy: -39.397 bonds (distance) P-C4' energy: -46.639 flat angles C4'-P-C4' energy: -34.575 flat angles P-C4'-P energy: -33.734 tors. eta vs tors. theta energy: -40.492 Dist. restrs. and SS energy: -124.200 (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: 6 ===================================== Write number: 59 Temperature: 1.250000 Total energy: -705.899594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.899594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.699594 (E_RNA) where: Base-Base interactions energy: -392.824 where: short stacking energy: -150.395 Base-Backbone interact. energy: 5.306 local terms energy: -194.181712 where: bonds (distance) C4'-P energy: -38.253 bonds (distance) P-C4' energy: -48.179 flat angles C4'-P-C4' energy: -32.623 flat angles P-C4'-P energy: -33.180 tors. eta vs tors. theta energy: -41.947 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 59 Temperature: 1.300000 Total energy: -709.515428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.515428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.315428 (E_RNA) where: Base-Base interactions energy: -394.483 where: short stacking energy: -151.504 Base-Backbone interact. energy: 5.991 local terms energy: -196.823302 where: bonds (distance) C4'-P energy: -39.395 bonds (distance) P-C4' energy: -46.372 flat angles C4'-P-C4' energy: -35.553 flat angles P-C4'-P energy: -33.842 tors. eta vs tors. theta energy: -41.661 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 59 Temperature: 1.350000 Total energy: -699.342010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.342010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.142010 (E_RNA) where: Base-Base interactions energy: -391.152 where: short stacking energy: -139.348 Base-Backbone interact. energy: 5.254 local terms energy: -189.243346 where: bonds (distance) C4'-P energy: -38.514 bonds (distance) P-C4' energy: -47.027 flat angles C4'-P-C4' energy: -34.153 flat angles P-C4'-P energy: -31.156 tors. eta vs tors. theta energy: -38.394 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 60 Temperature: 0.900000 Total energy: -719.904890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.904890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.704890 (E_RNA) where: Base-Base interactions energy: -403.566 where: short stacking energy: -147.636 Base-Backbone interact. energy: 5.379 local terms energy: -197.518095 where: bonds (distance) C4'-P energy: -40.100 bonds (distance) P-C4' energy: -46.636 flat angles C4'-P-C4' energy: -36.215 flat angles P-C4'-P energy: -33.676 tors. eta vs tors. theta energy: -40.892 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 60 Temperature: 0.950000 Total energy: -717.932884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.932884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.732884 (E_RNA) where: Base-Base interactions energy: -398.917 where: short stacking energy: -151.929 Base-Backbone interact. energy: 4.225 local terms energy: -199.041294 where: bonds (distance) C4'-P energy: -39.103 bonds (distance) P-C4' energy: -47.707 flat angles C4'-P-C4' energy: -36.042 flat angles P-C4'-P energy: -34.065 tors. eta vs tors. theta energy: -42.125 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 60 Temperature: 1.000000 Total energy: -710.867917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.867917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.667917 (E_RNA) where: Base-Base interactions energy: -393.769 where: short stacking energy: -152.837 Base-Backbone interact. energy: 4.849 local terms energy: -197.747739 where: bonds (distance) C4'-P energy: -39.094 bonds (distance) P-C4' energy: -46.931 flat angles C4'-P-C4' energy: -36.545 flat angles P-C4'-P energy: -31.429 tors. eta vs tors. theta energy: -43.749 Dist. restrs. and SS energy: -124.200 (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: 3 ===================================== Write number: 60 Temperature: 1.050000 Total energy: -715.551635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.551635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.351635 (E_RNA) where: Base-Base interactions energy: -403.127 where: short stacking energy: -149.395 Base-Backbone interact. energy: 5.382 local terms energy: -193.606720 where: bonds (distance) C4'-P energy: -37.446 bonds (distance) P-C4' energy: -47.682 flat angles C4'-P-C4' energy: -35.524 flat angles P-C4'-P energy: -29.144 tors. eta vs tors. theta energy: -43.811 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 60 Temperature: 1.100000 Total energy: -715.440494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.440494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.240494 (E_RNA) where: Base-Base interactions energy: -396.813 where: short stacking energy: -154.021 Base-Backbone interact. energy: 4.967 local terms energy: -199.394999 where: bonds (distance) C4'-P energy: -39.227 bonds (distance) P-C4' energy: -48.179 flat angles C4'-P-C4' energy: -36.445 flat angles P-C4'-P energy: -32.571 tors. eta vs tors. theta energy: -42.973 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 60 Temperature: 1.150000 Total energy: -712.829539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.829539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.629539 (E_RNA) where: Base-Base interactions energy: -396.065 where: short stacking energy: -151.145 Base-Backbone interact. energy: 5.402 local terms energy: -197.966100 where: bonds (distance) C4'-P energy: -39.831 bonds (distance) P-C4' energy: -48.176 flat angles C4'-P-C4' energy: -35.980 flat angles P-C4'-P energy: -31.621 tors. eta vs tors. theta energy: -42.358 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 60 Temperature: 1.200000 Total energy: -714.240491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.240491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.040491 (E_RNA) where: Base-Base interactions energy: -396.166 where: short stacking energy: -154.049 Base-Backbone interact. energy: 5.298 local terms energy: -199.172597 where: bonds (distance) C4'-P energy: -38.482 bonds (distance) P-C4' energy: -47.925 flat angles C4'-P-C4' energy: -35.947 flat angles P-C4'-P energy: -33.613 tors. eta vs tors. theta energy: -43.206 Dist. restrs. and SS energy: -124.200 (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: 60 Temperature: 1.250000 Total energy: -712.137636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.137636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.937636 (E_RNA) where: Base-Base interactions energy: -397.959 where: short stacking energy: -148.393 Base-Backbone interact. energy: 5.395 local terms energy: -195.373134 where: bonds (distance) C4'-P energy: -39.752 bonds (distance) P-C4' energy: -48.179 flat angles C4'-P-C4' energy: -34.479 flat angles P-C4'-P energy: -31.715 tors. eta vs tors. theta energy: -41.248 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 60 Temperature: 1.300000 Total energy: -707.180099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.180099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.980099 (E_RNA) where: Base-Base interactions energy: -391.879 where: short stacking energy: -147.564 Base-Backbone interact. energy: 5.427 local terms energy: -196.528128 where: bonds (distance) C4'-P energy: -39.139 bonds (distance) P-C4' energy: -47.489 flat angles C4'-P-C4' energy: -36.616 flat angles P-C4'-P energy: -30.522 tors. eta vs tors. theta energy: -42.762 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 60 Temperature: 1.350000 Total energy: -712.445659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.445659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.245659 (E_RNA) where: Base-Base interactions energy: -395.704 where: short stacking energy: -151.261 Base-Backbone interact. energy: 5.297 local terms energy: -197.838066 where: bonds (distance) C4'-P energy: -39.591 bonds (distance) P-C4' energy: -45.959 flat angles C4'-P-C4' energy: -36.234 flat angles P-C4'-P energy: -32.653 tors. eta vs tors. theta energy: -43.400 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 61 Temperature: 0.900000 Total energy: -712.957181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.957181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.757181 (E_RNA) where: Base-Base interactions energy: -395.499 where: short stacking energy: -153.171 Base-Backbone interact. energy: 5.332 local terms energy: -198.589821 where: bonds (distance) C4'-P energy: -38.845 bonds (distance) P-C4' energy: -47.710 flat angles C4'-P-C4' energy: -36.508 flat angles P-C4'-P energy: -33.662 tors. eta vs tors. theta energy: -41.864 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 61 Temperature: 0.950000 Total energy: -715.842038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.842038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.642038 (E_RNA) where: Base-Base interactions energy: -397.756 where: short stacking energy: -154.431 Base-Backbone interact. energy: 4.190 local terms energy: -198.076060 where: bonds (distance) C4'-P energy: -39.645 bonds (distance) P-C4' energy: -46.353 flat angles C4'-P-C4' energy: -36.754 flat angles P-C4'-P energy: -32.598 tors. eta vs tors. theta energy: -42.726 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 61 Temperature: 1.000000 Total energy: -711.834905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.834905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.634905 (E_RNA) where: Base-Base interactions energy: -396.880 where: short stacking energy: -152.003 Base-Backbone interact. energy: 5.322 local terms energy: -196.076874 where: bonds (distance) C4'-P energy: -40.240 bonds (distance) P-C4' energy: -47.953 flat angles C4'-P-C4' energy: -35.106 flat angles P-C4'-P energy: -31.693 tors. eta vs tors. theta energy: -41.084 Dist. restrs. and SS energy: -124.200 (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: 4 ===================================== Write number: 61 Temperature: 1.050000 Total energy: -709.723024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.723024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.523024 (E_RNA) where: Base-Base interactions energy: -397.516 where: short stacking energy: -151.436 Base-Backbone interact. energy: 5.292 local terms energy: -193.299112 where: bonds (distance) C4'-P energy: -40.472 bonds (distance) P-C4' energy: -45.952 flat angles C4'-P-C4' energy: -35.229 flat angles P-C4'-P energy: -29.063 tors. eta vs tors. theta energy: -42.583 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 61 Temperature: 1.100000 Total energy: -706.957516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.957516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.757516 (E_RNA) where: Base-Base interactions energy: -391.637 where: short stacking energy: -146.202 Base-Backbone interact. energy: 4.506 local terms energy: -195.626080 where: bonds (distance) C4'-P energy: -38.398 bonds (distance) P-C4' energy: -46.980 flat angles C4'-P-C4' energy: -35.413 flat angles P-C4'-P energy: -31.475 tors. eta vs tors. theta energy: -43.360 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 61 Temperature: 1.150000 Total energy: -699.030594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.030594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.830594 (E_RNA) where: Base-Base interactions energy: -382.557 where: short stacking energy: -147.415 Base-Backbone interact. energy: 5.413 local terms energy: -197.685917 where: bonds (distance) C4'-P energy: -39.938 bonds (distance) P-C4' energy: -48.179 flat angles C4'-P-C4' energy: -37.111 flat angles P-C4'-P energy: -32.508 tors. eta vs tors. theta energy: -39.950 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 61 Temperature: 1.200000 Total energy: -706.408800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.408800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.208800 (E_RNA) where: Base-Base interactions energy: -391.048 where: short stacking energy: -153.420 Base-Backbone interact. energy: 4.701 local terms energy: -195.861330 where: bonds (distance) C4'-P energy: -39.201 bonds (distance) P-C4' energy: -46.508 flat angles C4'-P-C4' energy: -35.785 flat angles P-C4'-P energy: -32.696 tors. eta vs tors. theta energy: -41.671 Dist. restrs. and SS energy: -124.200 (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: 2 ===================================== Write number: 61 Temperature: 1.250000 Total energy: -706.637958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.637958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.437958 (E_RNA) where: Base-Base interactions energy: -392.089 where: short stacking energy: -151.835 Base-Backbone interact. energy: 5.369 local terms energy: -195.718202 where: bonds (distance) C4'-P energy: -37.657 bonds (distance) P-C4' energy: -47.921 flat angles C4'-P-C4' energy: -34.435 flat angles P-C4'-P energy: -33.057 tors. eta vs tors. theta energy: -42.647 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 61 Temperature: 1.300000 Total energy: -700.465643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.465643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.265643 (E_RNA) where: Base-Base interactions energy: -384.875 where: short stacking energy: -146.852 Base-Backbone interact. energy: 5.315 local terms energy: -196.705100 where: bonds (distance) C4'-P energy: -39.031 bonds (distance) P-C4' energy: -47.685 flat angles C4'-P-C4' energy: -35.535 flat angles P-C4'-P energy: -31.445 tors. eta vs tors. theta energy: -43.008 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 61 Temperature: 1.350000 Total energy: -703.227864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.227864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.027864 (E_RNA) where: Base-Base interactions energy: -396.064 where: short stacking energy: -146.931 Base-Backbone interact. energy: 6.421 local terms energy: -189.385551 where: bonds (distance) C4'-P energy: -40.046 bonds (distance) P-C4' energy: -45.906 flat angles C4'-P-C4' energy: -33.365 flat angles P-C4'-P energy: -30.015 tors. eta vs tors. theta energy: -40.053 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 62 Temperature: 0.900000 Total energy: -711.474627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.474627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.274627 (E_RNA) where: Base-Base interactions energy: -391.870 where: short stacking energy: -150.457 Base-Backbone interact. energy: 5.298 local terms energy: -200.702173 where: bonds (distance) C4'-P energy: -40.365 bonds (distance) P-C4' energy: -47.657 flat angles C4'-P-C4' energy: -35.089 flat angles P-C4'-P energy: -34.152 tors. eta vs tors. theta energy: -43.439 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 62 Temperature: 0.950000 Total energy: -713.823719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.823719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.623719 (E_RNA) where: Base-Base interactions energy: -399.448 where: short stacking energy: -143.567 Base-Backbone interact. energy: 5.383 local terms energy: -195.559185 where: bonds (distance) C4'-P energy: -39.057 bonds (distance) P-C4' energy: -47.682 flat angles C4'-P-C4' energy: -35.142 flat angles P-C4'-P energy: -33.205 tors. eta vs tors. theta energy: -40.474 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 62 Temperature: 1.000000 Total energy: -714.235378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.235378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.035378 (E_RNA) where: Base-Base interactions energy: -395.444 where: short stacking energy: -152.853 Base-Backbone interact. energy: 5.309 local terms energy: -199.900429 where: bonds (distance) C4'-P energy: -40.116 bonds (distance) P-C4' energy: -47.921 flat angles C4'-P-C4' energy: -36.089 flat angles P-C4'-P energy: -32.838 tors. eta vs tors. theta energy: -42.935 Dist. restrs. and SS energy: -124.200 (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: 9 ===================================== Write number: 62 Temperature: 1.050000 Total energy: -717.219432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.219432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.019432 (E_RNA) where: Base-Base interactions energy: -404.720 where: short stacking energy: -148.502 Base-Backbone interact. energy: 6.603 local terms energy: -194.902764 where: bonds (distance) C4'-P energy: -36.018 bonds (distance) P-C4' energy: -47.943 flat angles C4'-P-C4' energy: -36.481 flat angles P-C4'-P energy: -31.706 tors. eta vs tors. theta energy: -42.756 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 62 Temperature: 1.100000 Total energy: -711.488700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.488700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.288700 (E_RNA) where: Base-Base interactions energy: -392.388 where: short stacking energy: -152.872 Base-Backbone interact. energy: 5.894 local terms energy: -200.794545 where: bonds (distance) C4'-P energy: -39.947 bonds (distance) P-C4' energy: -47.939 flat angles C4'-P-C4' energy: -36.580 flat angles P-C4'-P energy: -34.065 tors. eta vs tors. theta energy: -42.263 Dist. restrs. and SS energy: -124.200 (S_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: 62 Temperature: 1.150000 Total energy: -702.185054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.185054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.985054 (E_RNA) where: Base-Base interactions energy: -390.181 where: short stacking energy: -147.708 Base-Backbone interact. energy: 6.133 local terms energy: -193.936504 where: bonds (distance) C4'-P energy: -40.179 bonds (distance) P-C4' energy: -46.127 flat angles C4'-P-C4' energy: -34.712 flat angles P-C4'-P energy: -33.497 tors. eta vs tors. theta energy: -39.421 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 62 Temperature: 1.200000 Total energy: -695.897735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.897735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.697735 (E_RNA) where: Base-Base interactions energy: -384.786 where: short stacking energy: -148.403 Base-Backbone interact. energy: 5.481 local terms energy: -192.393232 where: bonds (distance) C4'-P energy: -37.608 bonds (distance) P-C4' energy: -46.872 flat angles C4'-P-C4' energy: -34.365 flat angles P-C4'-P energy: -32.212 tors. eta vs tors. theta energy: -41.337 Dist. restrs. and SS energy: -124.200 (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: 2 ===================================== Write number: 62 Temperature: 1.250000 Total energy: -700.685069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.685069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.485069 (E_RNA) where: Base-Base interactions energy: -385.306 where: short stacking energy: -151.454 Base-Backbone interact. energy: 5.672 local terms energy: -196.851812 where: bonds (distance) C4'-P energy: -38.862 bonds (distance) P-C4' energy: -48.179 flat angles C4'-P-C4' energy: -34.782 flat angles P-C4'-P energy: -32.457 tors. eta vs tors. theta energy: -42.571 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 62 Temperature: 1.300000 Total energy: -708.356517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.356517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.156517 (E_RNA) where: Base-Base interactions energy: -393.376 where: short stacking energy: -146.440 Base-Backbone interact. energy: 4.949 local terms energy: -195.730320 where: bonds (distance) C4'-P energy: -38.519 bonds (distance) P-C4' energy: -47.950 flat angles C4'-P-C4' energy: -33.791 flat angles P-C4'-P energy: -33.728 tors. eta vs tors. theta energy: -41.743 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 62 Temperature: 1.350000 Total energy: -692.194864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.194864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.994864 (E_RNA) where: Base-Base interactions energy: -379.211 where: short stacking energy: -141.455 Base-Backbone interact. energy: 5.279 local terms energy: -194.063251 where: bonds (distance) C4'-P energy: -38.146 bonds (distance) P-C4' energy: -45.627 flat angles C4'-P-C4' energy: -36.126 flat angles P-C4'-P energy: -35.083 tors. eta vs tors. theta energy: -39.081 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 63 Temperature: 0.900000 Total energy: -716.334222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.334222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.134222 (E_RNA) where: Base-Base interactions energy: -396.737 where: short stacking energy: -155.889 Base-Backbone interact. energy: 3.896 local terms energy: -199.293227 where: bonds (distance) C4'-P energy: -39.690 bonds (distance) P-C4' energy: -47.027 flat angles C4'-P-C4' energy: -36.236 flat angles P-C4'-P energy: -33.376 tors. eta vs tors. theta energy: -42.965 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 63 Temperature: 0.950000 Total energy: -716.607910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.607910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.407910 (E_RNA) where: Base-Base interactions energy: -396.457 where: short stacking energy: -153.245 Base-Backbone interact. energy: 5.000 local terms energy: -200.950710 where: bonds (distance) C4'-P energy: -40.249 bonds (distance) P-C4' energy: -48.176 flat angles C4'-P-C4' energy: -35.667 flat angles P-C4'-P energy: -34.210 tors. eta vs tors. theta energy: -42.650 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 63 Temperature: 1.000000 Total energy: -716.721815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.721815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.521815 (E_RNA) where: Base-Base interactions energy: -400.966 where: short stacking energy: -145.706 Base-Backbone interact. energy: 5.026 local terms energy: -196.582715 where: bonds (distance) C4'-P energy: -38.196 bonds (distance) P-C4' energy: -47.259 flat angles C4'-P-C4' energy: -36.341 flat angles P-C4'-P energy: -34.209 tors. eta vs tors. theta energy: -40.577 Dist. restrs. and SS energy: -124.200 (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: 6 ===================================== Write number: 63 Temperature: 1.050000 Total energy: -715.530889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.530889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.330889 (E_RNA) where: Base-Base interactions energy: -395.163 where: short stacking energy: -149.688 Base-Backbone interact. energy: 4.907 local terms energy: -201.074592 where: bonds (distance) C4'-P energy: -40.054 bonds (distance) P-C4' energy: -47.943 flat angles C4'-P-C4' energy: -35.754 flat angles P-C4'-P energy: -33.988 tors. eta vs tors. theta energy: -43.336 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 63 Temperature: 1.100000 Total energy: -714.695542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.695542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.495542 (E_RNA) where: Base-Base interactions energy: -397.671 where: short stacking energy: -155.270 Base-Backbone interact. energy: 5.384 local terms energy: -198.208450 where: bonds (distance) C4'-P energy: -39.289 bonds (distance) P-C4' energy: -47.943 flat angles C4'-P-C4' energy: -36.376 flat angles P-C4'-P energy: -32.267 tors. eta vs tors. theta energy: -42.333 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 63 Temperature: 1.150000 Total energy: -711.798472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.798472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.598472 (E_RNA) where: Base-Base interactions energy: -394.441 where: short stacking energy: -151.979 Base-Backbone interact. energy: 5.391 local terms energy: -198.548461 where: bonds (distance) C4'-P energy: -39.611 bonds (distance) P-C4' energy: -46.869 flat angles C4'-P-C4' energy: -36.042 flat angles P-C4'-P energy: -33.578 tors. eta vs tors. theta energy: -42.449 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 63 Temperature: 1.200000 Total energy: -709.018758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.018758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.818758 (E_RNA) where: Base-Base interactions energy: -393.838 where: short stacking energy: -154.781 Base-Backbone interact. energy: 5.275 local terms energy: -196.256011 where: bonds (distance) C4'-P energy: -39.769 bonds (distance) P-C4' energy: -46.140 flat angles C4'-P-C4' energy: -34.302 flat angles P-C4'-P energy: -32.555 tors. eta vs tors. theta energy: -43.491 Dist. restrs. and SS energy: -124.200 (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: 63 Temperature: 1.250000 Total energy: -714.847402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.847402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.647402 (E_RNA) where: Base-Base interactions energy: -397.017 where: short stacking energy: -152.224 Base-Backbone interact. energy: 5.015 local terms energy: -198.646041 where: bonds (distance) C4'-P energy: -40.133 bonds (distance) P-C4' energy: -46.998 flat angles C4'-P-C4' energy: -35.525 flat angles P-C4'-P energy: -33.210 tors. eta vs tors. theta energy: -42.780 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 63 Temperature: 1.300000 Total energy: -701.375349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.375349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.175349 (E_RNA) where: Base-Base interactions energy: -384.915 where: short stacking energy: -149.459 Base-Backbone interact. energy: 5.432 local terms energy: -197.692476 where: bonds (distance) C4'-P energy: -39.309 bonds (distance) P-C4' energy: -47.685 flat angles C4'-P-C4' energy: -36.040 flat angles P-C4'-P energy: -32.404 tors. eta vs tors. theta energy: -42.254 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 63 Temperature: 1.350000 Total energy: -697.454641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.454641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.254641 (E_RNA) where: Base-Base interactions energy: -389.109 where: short stacking energy: -145.703 Base-Backbone interact. energy: 5.411 local terms energy: -189.557006 where: bonds (distance) C4'-P energy: -38.448 bonds (distance) P-C4' energy: -46.875 flat angles C4'-P-C4' energy: -33.962 flat angles P-C4'-P energy: -32.152 tors. eta vs tors. theta energy: -38.120 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 64 Temperature: 0.900000 Total energy: -717.543545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.543545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.343545 (E_RNA) where: Base-Base interactions energy: -400.499 where: short stacking energy: -153.704 Base-Backbone interact. energy: 5.376 local terms energy: -198.220428 where: bonds (distance) C4'-P energy: -39.761 bonds (distance) P-C4' energy: -46.794 flat angles C4'-P-C4' energy: -34.174 flat angles P-C4'-P energy: -32.274 tors. eta vs tors. theta energy: -45.217 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 64 Temperature: 0.950000 Total energy: -715.048466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.048466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.848466 (E_RNA) where: Base-Base interactions energy: -397.597 where: short stacking energy: -153.428 Base-Backbone interact. energy: 5.322 local terms energy: -198.573118 where: bonds (distance) C4'-P energy: -40.240 bonds (distance) P-C4' energy: -47.403 flat angles C4'-P-C4' energy: -35.111 flat angles P-C4'-P energy: -33.099 tors. eta vs tors. theta energy: -42.720 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 64 Temperature: 1.000000 Total energy: -713.952891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.952891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.752891 (E_RNA) where: Base-Base interactions energy: -393.138 where: short stacking energy: -154.268 Base-Backbone interact. energy: 4.986 local terms energy: -201.601306 where: bonds (distance) C4'-P energy: -40.456 bonds (distance) P-C4' energy: -47.492 flat angles C4'-P-C4' energy: -36.795 flat angles P-C4'-P energy: -33.825 tors. eta vs tors. theta energy: -43.034 Dist. restrs. and SS energy: -124.200 (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: 1 ===================================== Write number: 64 Temperature: 1.050000 Total energy: -709.977332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.977332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.777332 (E_RNA) where: Base-Base interactions energy: -396.112 where: short stacking energy: -145.391 Base-Backbone interact. energy: 5.421 local terms energy: -195.085883 where: bonds (distance) C4'-P energy: -40.001 bonds (distance) P-C4' energy: -47.256 flat angles C4'-P-C4' energy: -36.619 flat angles P-C4'-P energy: -32.669 tors. eta vs tors. theta energy: -38.541 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 64 Temperature: 1.100000 Total energy: -715.171397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.171397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.971397 (E_RNA) where: Base-Base interactions energy: -398.024 where: short stacking energy: -148.928 Base-Backbone interact. energy: 5.292 local terms energy: -198.239787 where: bonds (distance) C4'-P energy: -39.637 bonds (distance) P-C4' energy: -48.176 flat angles C4'-P-C4' energy: -34.064 flat angles P-C4'-P energy: -33.253 tors. eta vs tors. theta energy: -43.110 Dist. restrs. and SS energy: -124.200 (S_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: 64 Temperature: 1.150000 Total energy: -710.039574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.039574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.839574 (E_RNA) where: Base-Base interactions energy: -392.425 where: short stacking energy: -150.658 Base-Backbone interact. energy: 5.441 local terms energy: -198.855403 where: bonds (distance) C4'-P energy: -39.268 bonds (distance) P-C4' energy: -47.685 flat angles C4'-P-C4' energy: -35.983 flat angles P-C4'-P energy: -33.683 tors. eta vs tors. theta energy: -42.237 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 64 Temperature: 1.200000 Total energy: -715.051168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.051168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.851168 (E_RNA) where: Base-Base interactions energy: -399.949 where: short stacking energy: -148.406 Base-Backbone interact. energy: 5.161 local terms energy: -196.062928 where: bonds (distance) C4'-P energy: -37.968 bonds (distance) P-C4' energy: -47.950 flat angles C4'-P-C4' energy: -35.618 flat angles P-C4'-P energy: -33.866 tors. eta vs tors. theta energy: -40.661 Dist. restrs. and SS energy: -124.200 (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: 3 ===================================== Write number: 64 Temperature: 1.250000 Total energy: -702.204848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.204848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.004848 (E_RNA) where: Base-Base interactions energy: -389.192 where: short stacking energy: -149.278 Base-Backbone interact. energy: 6.537 local terms energy: -195.349765 where: bonds (distance) C4'-P energy: -39.955 bonds (distance) P-C4' energy: -47.710 flat angles C4'-P-C4' energy: -32.274 flat angles P-C4'-P energy: -32.140 tors. eta vs tors. theta energy: -43.270 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 64 Temperature: 1.300000 Total energy: -709.032601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.032601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.832601 (E_RNA) where: Base-Base interactions energy: -397.173 where: short stacking energy: -151.711 Base-Backbone interact. energy: 5.339 local terms energy: -192.998863 where: bonds (distance) C4'-P energy: -39.077 bonds (distance) P-C4' energy: -46.248 flat angles C4'-P-C4' energy: -32.462 flat angles P-C4'-P energy: -31.160 tors. eta vs tors. theta energy: -44.052 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 64 Temperature: 1.350000 Total energy: -696.838674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.838674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.638674 (E_RNA) where: Base-Base interactions energy: -381.140 where: short stacking energy: -147.995 Base-Backbone interact. energy: 5.413 local terms energy: -196.911888 where: bonds (distance) C4'-P energy: -39.938 bonds (distance) P-C4' energy: -47.918 flat angles C4'-P-C4' energy: -36.253 flat angles P-C4'-P energy: -32.057 tors. eta vs tors. theta energy: -40.746 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 65 Temperature: 0.900000 Total energy: -713.062597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.062597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.862597 (E_RNA) where: Base-Base interactions energy: -395.854 where: short stacking energy: -146.025 Base-Backbone interact. energy: 5.290 local terms energy: -198.298689 where: bonds (distance) C4'-P energy: -40.063 bonds (distance) P-C4' energy: -46.340 flat angles C4'-P-C4' energy: -34.478 flat angles P-C4'-P energy: -34.564 tors. eta vs tors. theta energy: -42.855 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 65 Temperature: 0.950000 Total energy: -715.368693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.368693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.168693 (E_RNA) where: Base-Base interactions energy: -399.747 where: short stacking energy: -155.412 Base-Backbone interact. energy: 5.302 local terms energy: -196.723451 where: bonds (distance) C4'-P energy: -39.111 bonds (distance) P-C4' energy: -46.720 flat angles C4'-P-C4' energy: -36.636 flat angles P-C4'-P energy: -31.835 tors. eta vs tors. theta energy: -42.421 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 65 Temperature: 1.000000 Total energy: -717.245184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.245184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.045184 (E_RNA) where: Base-Base interactions energy: -395.394 where: short stacking energy: -152.847 Base-Backbone interact. energy: 3.276 local terms energy: -200.927047 where: bonds (distance) C4'-P energy: -39.645 bonds (distance) P-C4' energy: -47.428 flat angles C4'-P-C4' energy: -36.076 flat angles P-C4'-P energy: -34.790 tors. eta vs tors. theta energy: -42.989 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 65 Temperature: 1.050000 Total energy: -712.508974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.508974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.308974 (E_RNA) where: Base-Base interactions energy: -402.530 where: short stacking energy: -147.515 Base-Backbone interact. energy: 5.180 local terms energy: -190.959635 where: bonds (distance) C4'-P energy: -37.028 bonds (distance) P-C4' energy: -47.241 flat angles C4'-P-C4' energy: -33.342 flat angles P-C4'-P energy: -31.382 tors. eta vs tors. theta energy: -41.966 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 65 Temperature: 1.100000 Total energy: -714.434180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.434180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.234180 (E_RNA) where: Base-Base interactions energy: -398.590 where: short stacking energy: -144.171 Base-Backbone interact. energy: 5.143 local terms energy: -196.787419 where: bonds (distance) C4'-P energy: -40.046 bonds (distance) P-C4' energy: -47.939 flat angles C4'-P-C4' energy: -34.165 flat angles P-C4'-P energy: -33.913 tors. eta vs tors. theta energy: -40.723 Dist. restrs. and SS energy: -124.200 (S_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: 65 Temperature: 1.150000 Total energy: -709.325856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.325856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.125856 (E_RNA) where: Base-Base interactions energy: -391.653 where: short stacking energy: -152.995 Base-Backbone interact. energy: 5.317 local terms energy: -198.789146 where: bonds (distance) C4'-P energy: -39.379 bonds (distance) P-C4' energy: -47.259 flat angles C4'-P-C4' energy: -36.330 flat angles P-C4'-P energy: -33.227 tors. eta vs tors. theta energy: -42.595 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 65 Temperature: 1.200000 Total energy: -700.416628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.416628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.216628 (E_RNA) where: Base-Base interactions energy: -384.861 where: short stacking energy: -148.859 Base-Backbone interact. energy: 5.003 local terms energy: -196.358776 where: bonds (distance) C4'-P energy: -39.405 bonds (distance) P-C4' energy: -47.256 flat angles C4'-P-C4' energy: -35.731 flat angles P-C4'-P energy: -32.870 tors. eta vs tors. theta energy: -41.097 Dist. restrs. and SS energy: -124.200 (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: 65 Temperature: 1.250000 Total energy: -701.838017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.838017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.638017 (E_RNA) where: Base-Base interactions energy: -390.383 where: short stacking energy: -148.230 Base-Backbone interact. energy: 6.462 local terms energy: -193.717025 where: bonds (distance) C4'-P energy: -38.642 bonds (distance) P-C4' energy: -47.259 flat angles C4'-P-C4' energy: -34.961 flat angles P-C4'-P energy: -33.929 tors. eta vs tors. theta energy: -38.925 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 65 Temperature: 1.300000 Total energy: -699.087009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.087009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.887009 (E_RNA) where: Base-Base interactions energy: -385.198 where: short stacking energy: -150.751 Base-Backbone interact. energy: 5.345 local terms energy: -195.033696 where: bonds (distance) C4'-P energy: -39.831 bonds (distance) P-C4' energy: -45.868 flat angles C4'-P-C4' energy: -32.888 flat angles P-C4'-P energy: -32.566 tors. eta vs tors. theta energy: -43.882 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 65 Temperature: 1.350000 Total energy: -705.534313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.534313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.334313 (E_RNA) where: Base-Base interactions energy: -395.040 where: short stacking energy: -142.519 Base-Backbone interact. energy: 5.304 local terms energy: -191.598120 where: bonds (distance) C4'-P energy: -38.854 bonds (distance) P-C4' energy: -46.741 flat angles C4'-P-C4' energy: -34.721 flat angles P-C4'-P energy: -31.653 tors. eta vs tors. theta energy: -39.630 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 66 Temperature: 0.900000 Total energy: -717.824498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.824498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.624498 (E_RNA) where: Base-Base interactions energy: -397.479 where: short stacking energy: -153.764 Base-Backbone interact. energy: 5.087 local terms energy: -201.232566 where: bonds (distance) C4'-P energy: -39.823 bonds (distance) P-C4' energy: -47.400 flat angles C4'-P-C4' energy: -36.979 flat angles P-C4'-P energy: -33.470 tors. eta vs tors. theta energy: -43.561 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 66 Temperature: 0.950000 Total energy: -713.741728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.741728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.541728 (E_RNA) where: Base-Base interactions energy: -398.184 where: short stacking energy: -152.204 Base-Backbone interact. energy: 5.307 local terms energy: -196.664917 where: bonds (distance) C4'-P energy: -37.364 bonds (distance) P-C4' energy: -47.496 flat angles C4'-P-C4' energy: -34.587 flat angles P-C4'-P energy: -32.959 tors. eta vs tors. theta energy: -44.259 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 66 Temperature: 1.000000 Total energy: -714.347611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.347611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.147611 (E_RNA) where: Base-Base interactions energy: -399.919 where: short stacking energy: -144.460 Base-Backbone interact. energy: 4.547 local terms energy: -194.776270 where: bonds (distance) C4'-P energy: -40.116 bonds (distance) P-C4' energy: -47.925 flat angles C4'-P-C4' energy: -32.581 flat angles P-C4'-P energy: -33.873 tors. eta vs tors. theta energy: -40.281 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 66 Temperature: 1.050000 Total energy: -717.494200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.494200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.294200 (E_RNA) where: Base-Base interactions energy: -402.302 where: short stacking energy: -148.567 Base-Backbone interact. energy: 5.948 local terms energy: -196.939291 where: bonds (distance) C4'-P energy: -39.020 bonds (distance) P-C4' energy: -47.492 flat angles C4'-P-C4' energy: -36.567 flat angles P-C4'-P energy: -34.193 tors. eta vs tors. theta energy: -39.667 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 66 Temperature: 1.100000 Total energy: -711.939424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.939424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.739424 (E_RNA) where: Base-Base interactions energy: -393.220 where: short stacking energy: -153.884 Base-Backbone interact. energy: 5.304 local terms energy: -199.823112 where: bonds (distance) C4'-P energy: -40.054 bonds (distance) P-C4' energy: -46.809 flat angles C4'-P-C4' energy: -35.860 flat angles P-C4'-P energy: -33.848 tors. eta vs tors. theta energy: -43.251 Dist. restrs. and SS energy: -124.200 (S_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: 66 Temperature: 1.150000 Total energy: -716.589459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.589459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.389459 (E_RNA) where: Base-Base interactions energy: -402.216 where: short stacking energy: -153.620 Base-Backbone interact. energy: 5.289 local terms energy: -195.462405 where: bonds (distance) C4'-P energy: -38.618 bonds (distance) P-C4' energy: -47.925 flat angles C4'-P-C4' energy: -35.717 flat angles P-C4'-P energy: -30.843 tors. eta vs tors. theta energy: -42.361 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 66 Temperature: 1.200000 Total energy: -704.570435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.570435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.370435 (E_RNA) where: Base-Base interactions energy: -393.527 where: short stacking energy: -139.537 Base-Backbone interact. energy: 6.240 local terms energy: -193.084396 where: bonds (distance) C4'-P energy: -40.348 bonds (distance) P-C4' energy: -45.952 flat angles C4'-P-C4' energy: -32.131 flat angles P-C4'-P energy: -34.916 tors. eta vs tors. theta energy: -39.737 Dist. restrs. and SS energy: -124.200 (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: 9 ===================================== Write number: 66 Temperature: 1.250000 Total energy: -707.245151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.245151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.045151 (E_RNA) where: Base-Base interactions energy: -389.403 where: short stacking energy: -147.437 Base-Backbone interact. energy: 5.300 local terms energy: -198.941824 where: bonds (distance) C4'-P energy: -39.334 bonds (distance) P-C4' energy: -47.161 flat angles C4'-P-C4' energy: -36.639 flat angles P-C4'-P energy: -33.484 tors. eta vs tors. theta energy: -42.324 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 66 Temperature: 1.300000 Total energy: -709.116364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.116364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.916364 (E_RNA) where: Base-Base interactions energy: -389.969 where: short stacking energy: -151.393 Base-Backbone interact. energy: 5.316 local terms energy: -200.263803 where: bonds (distance) C4'-P energy: -39.201 bonds (distance) P-C4' energy: -48.179 flat angles C4'-P-C4' energy: -36.357 flat angles P-C4'-P energy: -33.748 tors. eta vs tors. theta energy: -42.779 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 66 Temperature: 1.350000 Total energy: -708.140373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.140373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.940373 (E_RNA) where: Base-Base interactions energy: -396.615 where: short stacking energy: -145.485 Base-Backbone interact. energy: 4.999 local terms energy: -192.324675 where: bonds (distance) C4'-P energy: -38.166 bonds (distance) P-C4' energy: -44.953 flat angles C4'-P-C4' energy: -36.791 flat angles P-C4'-P energy: -31.380 tors. eta vs tors. theta energy: -41.035 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 67 Temperature: 0.900000 Total energy: -717.665297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.665297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.465297 (E_RNA) where: Base-Base interactions energy: -398.996 where: short stacking energy: -154.624 Base-Backbone interact. energy: 4.570 local terms energy: -199.039397 where: bonds (distance) C4'-P energy: -38.908 bonds (distance) P-C4' energy: -48.182 flat angles C4'-P-C4' energy: -36.497 flat angles P-C4'-P energy: -31.852 tors. eta vs tors. theta energy: -43.600 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 67 Temperature: 0.950000 Total energy: -711.954869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.954869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.754869 (E_RNA) where: Base-Base interactions energy: -395.702 where: short stacking energy: -152.417 Base-Backbone interact. energy: 5.540 local terms energy: -197.593411 where: bonds (distance) C4'-P energy: -38.137 bonds (distance) P-C4' energy: -46.903 flat angles C4'-P-C4' energy: -35.314 flat angles P-C4'-P energy: -33.390 tors. eta vs tors. theta energy: -43.849 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 67 Temperature: 1.000000 Total energy: -710.819812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.819812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.619812 (E_RNA) where: Base-Base interactions energy: -398.422 where: short stacking energy: -146.809 Base-Backbone interact. energy: 5.290 local terms energy: -193.488426 where: bonds (distance) C4'-P energy: -38.522 bonds (distance) P-C4' energy: -46.572 flat angles C4'-P-C4' energy: -35.676 flat angles P-C4'-P energy: -31.999 tors. eta vs tors. theta energy: -40.719 Dist. restrs. and SS energy: -124.200 (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: 1 ===================================== Write number: 67 Temperature: 1.050000 Total energy: -717.241459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.241459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.041459 (E_RNA) where: Base-Base interactions energy: -401.761 where: short stacking energy: -146.390 Base-Backbone interact. energy: 4.525 local terms energy: -195.805413 where: bonds (distance) C4'-P energy: -40.464 bonds (distance) P-C4' energy: -47.492 flat angles C4'-P-C4' energy: -33.740 flat angles P-C4'-P energy: -33.111 tors. eta vs tors. theta energy: -40.998 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 67 Temperature: 1.100000 Total energy: -712.852896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.852896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.652896 (E_RNA) where: Base-Base interactions energy: -394.002 where: short stacking energy: -146.642 Base-Backbone interact. energy: 5.401 local terms energy: -200.052415 where: bonds (distance) C4'-P energy: -40.356 bonds (distance) P-C4' energy: -47.238 flat angles C4'-P-C4' energy: -36.264 flat angles P-C4'-P energy: -32.768 tors. eta vs tors. theta energy: -43.426 Dist. restrs. and SS energy: -124.200 (S_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: 67 Temperature: 1.150000 Total energy: -707.834813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.834813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.634813 (E_RNA) where: Base-Base interactions energy: -392.112 where: short stacking energy: -148.557 Base-Backbone interact. energy: 5.078 local terms energy: -196.600675 where: bonds (distance) C4'-P energy: -39.591 bonds (distance) P-C4' energy: -48.182 flat angles C4'-P-C4' energy: -34.478 flat angles P-C4'-P energy: -33.121 tors. eta vs tors. theta energy: -41.229 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 67 Temperature: 1.200000 Total energy: -705.217005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.217005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.017005 (E_RNA) where: Base-Base interactions energy: -391.070 where: short stacking energy: -149.892 Base-Backbone interact. energy: 5.381 local terms energy: -195.327345 where: bonds (distance) C4'-P energy: -39.653 bonds (distance) P-C4' energy: -44.308 flat angles C4'-P-C4' energy: -36.920 flat angles P-C4'-P energy: -33.229 tors. eta vs tors. theta energy: -41.218 Dist. restrs. and SS energy: -124.200 (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: 3 ===================================== Write number: 67 Temperature: 1.250000 Total energy: -706.694927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.694927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.494927 (E_RNA) where: Base-Base interactions energy: -391.468 where: short stacking energy: -149.509 Base-Backbone interact. energy: 5.192 local terms energy: -196.219156 where: bonds (distance) C4'-P energy: -40.278 bonds (distance) P-C4' energy: -46.579 flat angles C4'-P-C4' energy: -34.905 flat angles P-C4'-P energy: -32.807 tors. eta vs tors. theta energy: -41.650 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 67 Temperature: 1.300000 Total energy: -705.779909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.779909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.579909 (E_RNA) where: Base-Base interactions energy: -395.952 where: short stacking energy: -145.290 Base-Backbone interact. energy: 5.023 local terms energy: -190.651374 where: bonds (distance) C4'-P energy: -39.831 bonds (distance) P-C4' energy: -46.903 flat angles C4'-P-C4' energy: -30.372 flat angles P-C4'-P energy: -33.044 tors. eta vs tors. theta energy: -40.501 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 67 Temperature: 1.350000 Total energy: -701.975209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.975209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.775209 (E_RNA) where: Base-Base interactions energy: -389.311 where: short stacking energy: -145.560 Base-Backbone interact. energy: 4.824 local terms energy: -193.288323 where: bonds (distance) C4'-P energy: -38.953 bonds (distance) P-C4' energy: -46.769 flat angles C4'-P-C4' energy: -35.420 flat angles P-C4'-P energy: -33.182 tors. eta vs tors. theta energy: -38.964 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 68 Temperature: 0.900000 Total energy: -712.902277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.902277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.702277 (E_RNA) where: Base-Base interactions energy: -393.552 where: short stacking energy: -153.480 Base-Backbone interact. energy: 4.650 local terms energy: -199.799564 where: bonds (distance) C4'-P energy: -39.404 bonds (distance) P-C4' energy: -46.812 flat angles C4'-P-C4' energy: -36.974 flat angles P-C4'-P energy: -35.008 tors. eta vs tors. theta energy: -41.602 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 68 Temperature: 0.950000 Total energy: -717.600285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.600285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.400285 (E_RNA) where: Base-Base interactions energy: -399.829 where: short stacking energy: -147.660 Base-Backbone interact. energy: 5.049 local terms energy: -198.620191 where: bonds (distance) C4'-P energy: -40.348 bonds (distance) P-C4' energy: -47.685 flat angles C4'-P-C4' energy: -35.792 flat angles P-C4'-P energy: -33.777 tors. eta vs tors. theta energy: -41.018 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 68 Temperature: 1.000000 Total energy: -713.038214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.038214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.838214 (E_RNA) where: Base-Base interactions energy: -395.038 where: short stacking energy: -152.897 Base-Backbone interact. energy: 6.157 local terms energy: -199.957669 where: bonds (distance) C4'-P energy: -39.619 bonds (distance) P-C4' energy: -47.689 flat angles C4'-P-C4' energy: -35.651 flat angles P-C4'-P energy: -33.764 tors. eta vs tors. theta energy: -43.235 Dist. restrs. and SS energy: -124.200 (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: 4 ===================================== Write number: 68 Temperature: 1.050000 Total energy: -717.584904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.584904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.384904 (E_RNA) where: Base-Base interactions energy: -401.360 where: short stacking energy: -150.403 Base-Backbone interact. energy: 5.689 local terms energy: -197.714575 where: bonds (distance) C4'-P energy: -39.637 bonds (distance) P-C4' energy: -46.385 flat angles C4'-P-C4' energy: -33.904 flat angles P-C4'-P energy: -33.534 tors. eta vs tors. theta energy: -44.255 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 68 Temperature: 1.100000 Total energy: -704.839370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.839370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.639370 (E_RNA) where: Base-Base interactions energy: -391.251 where: short stacking energy: -151.824 Base-Backbone interact. energy: 5.370 local terms energy: -194.758749 where: bonds (distance) C4'-P energy: -40.224 bonds (distance) P-C4' energy: -47.492 flat angles C4'-P-C4' energy: -33.996 flat angles P-C4'-P energy: -32.833 tors. eta vs tors. theta energy: -40.214 Dist. restrs. and SS energy: -124.200 (S_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: 68 Temperature: 1.150000 Total energy: -711.914084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.914084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.714084 (E_RNA) where: Base-Base interactions energy: -396.019 where: short stacking energy: -151.465 Base-Backbone interact. energy: 5.427 local terms energy: -197.122188 where: bonds (distance) C4'-P energy: -38.990 bonds (distance) P-C4' energy: -46.812 flat angles C4'-P-C4' energy: -35.953 flat angles P-C4'-P energy: -32.956 tors. eta vs tors. theta energy: -42.412 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 68 Temperature: 1.200000 Total energy: -712.848218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.848218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.648218 (E_RNA) where: Base-Base interactions energy: -401.263 where: short stacking energy: -142.734 Base-Backbone interact. energy: 5.281 local terms energy: -192.665988 where: bonds (distance) C4'-P energy: -37.442 bonds (distance) P-C4' energy: -46.636 flat angles C4'-P-C4' energy: -34.928 flat angles P-C4'-P energy: -34.444 tors. eta vs tors. theta energy: -39.216 Dist. restrs. and SS energy: -124.200 (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: 68 Temperature: 1.250000 Total energy: -692.919791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.919791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.719791 (E_RNA) where: Base-Base interactions energy: -386.000 where: short stacking energy: -148.416 Base-Backbone interact. energy: 5.396 local terms energy: -188.115536 where: bonds (distance) C4'-P energy: -36.150 bonds (distance) P-C4' energy: -45.868 flat angles C4'-P-C4' energy: -33.593 flat angles P-C4'-P energy: -30.682 tors. eta vs tors. theta energy: -41.824 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 68 Temperature: 1.300000 Total energy: -705.541947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.541947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.341947 (E_RNA) where: Base-Base interactions energy: -391.023 where: short stacking energy: -154.164 Base-Backbone interact. energy: 5.242 local terms energy: -195.561066 where: bonds (distance) C4'-P energy: -38.233 bonds (distance) P-C4' energy: -46.382 flat angles C4'-P-C4' energy: -35.423 flat angles P-C4'-P energy: -32.919 tors. eta vs tors. theta energy: -42.605 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 68 Temperature: 1.350000 Total energy: -701.815079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.815079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.615079 (E_RNA) where: Base-Base interactions energy: -388.496 where: short stacking energy: -144.736 Base-Backbone interact. energy: 5.394 local terms energy: -194.513178 where: bonds (distance) C4'-P energy: -39.611 bonds (distance) P-C4' energy: -47.943 flat angles C4'-P-C4' energy: -31.894 flat angles P-C4'-P energy: -30.895 tors. eta vs tors. theta energy: -44.171 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 69 Temperature: 0.900000 Total energy: -717.936222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.936222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.736222 (E_RNA) where: Base-Base interactions energy: -395.974 where: short stacking energy: -152.225 Base-Backbone interact. energy: 2.268 local terms energy: -200.030035 where: bonds (distance) C4'-P energy: -39.503 bonds (distance) P-C4' energy: -47.235 flat angles C4'-P-C4' energy: -36.010 flat angles P-C4'-P energy: -34.715 tors. eta vs tors. theta energy: -42.568 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 69 Temperature: 0.950000 Total energy: -717.260157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.260157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.060157 (E_RNA) where: Base-Base interactions energy: -397.430 where: short stacking energy: -153.912 Base-Backbone interact. energy: 3.859 local terms energy: -199.488863 where: bonds (distance) C4'-P energy: -40.464 bonds (distance) P-C4' energy: -47.707 flat angles C4'-P-C4' energy: -36.450 flat angles P-C4'-P energy: -32.042 tors. eta vs tors. theta energy: -42.826 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 69 Temperature: 1.000000 Total energy: -716.857272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.857272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.657272 (E_RNA) where: Base-Base interactions energy: -403.807 where: short stacking energy: -148.650 Base-Backbone interact. energy: 5.224 local terms energy: -194.073724 where: bonds (distance) C4'-P energy: -38.916 bonds (distance) P-C4' energy: -45.238 flat angles C4'-P-C4' energy: -37.284 flat angles P-C4'-P energy: -32.066 tors. eta vs tors. theta energy: -40.570 Dist. restrs. and SS energy: -124.200 (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: 7 ===================================== Write number: 69 Temperature: 1.050000 Total energy: -714.937618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.937618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.737618 (E_RNA) where: Base-Base interactions energy: -396.556 where: short stacking energy: -148.737 Base-Backbone interact. energy: 4.974 local terms energy: -199.156146 where: bonds (distance) C4'-P energy: -40.249 bonds (distance) P-C4' energy: -47.918 flat angles C4'-P-C4' energy: -35.770 flat angles P-C4'-P energy: -31.432 tors. eta vs tors. theta energy: -43.787 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 69 Temperature: 1.100000 Total energy: -697.129316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.129316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.929316 (E_RNA) where: Base-Base interactions energy: -381.746 where: short stacking energy: -149.464 Base-Backbone interact. energy: 4.972 local terms energy: -196.154981 where: bonds (distance) C4'-P energy: -39.309 bonds (distance) P-C4' energy: -46.977 flat angles C4'-P-C4' energy: -34.259 flat angles P-C4'-P energy: -34.319 tors. eta vs tors. theta energy: -41.291 Dist. restrs. and SS energy: -124.200 (S_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: 69 Temperature: 1.150000 Total energy: -705.274314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.274314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.074314 (E_RNA) where: Base-Base interactions energy: -393.083 where: short stacking energy: -144.284 Base-Backbone interact. energy: 5.101 local terms energy: -193.093017 where: bonds (distance) C4'-P energy: -39.015 bonds (distance) P-C4' energy: -47.191 flat angles C4'-P-C4' energy: -33.984 flat angles P-C4'-P energy: -32.476 tors. eta vs tors. theta energy: -40.426 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 69 Temperature: 1.200000 Total energy: -703.840923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.840923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.640923 (E_RNA) where: Base-Base interactions energy: -391.069 where: short stacking energy: -145.613 Base-Backbone interact. energy: 6.483 local terms energy: -195.054549 where: bonds (distance) C4'-P energy: -40.001 bonds (distance) P-C4' energy: -47.682 flat angles C4'-P-C4' energy: -32.482 flat angles P-C4'-P energy: -31.447 tors. eta vs tors. theta energy: -43.443 Dist. restrs. and SS energy: -124.200 (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: 2 ===================================== Write number: 69 Temperature: 1.250000 Total energy: -696.234408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.234408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.034408 (E_RNA) where: Base-Base interactions energy: -383.843 where: short stacking energy: -146.697 Base-Backbone interact. energy: 6.259 local terms energy: -194.450341 where: bonds (distance) C4'-P energy: -37.330 bonds (distance) P-C4' energy: -47.400 flat angles C4'-P-C4' energy: -36.482 flat angles P-C4'-P energy: -31.991 tors. eta vs tors. theta energy: -41.248 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 69 Temperature: 1.300000 Total energy: -702.871417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.871417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.671417 (E_RNA) where: Base-Base interactions energy: -385.879 where: short stacking energy: -143.601 Base-Backbone interact. energy: 4.710 local terms energy: -197.502900 where: bonds (distance) C4'-P energy: -39.599 bonds (distance) P-C4' energy: -47.027 flat angles C4'-P-C4' energy: -34.772 flat angles P-C4'-P energy: -34.828 tors. eta vs tors. theta energy: -41.277 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 69 Temperature: 1.350000 Total energy: -703.066786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.066786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.866786 (E_RNA) where: Base-Base interactions energy: -384.789 where: short stacking energy: -144.705 Base-Backbone interact. energy: 5.378 local terms energy: -199.456425 where: bonds (distance) C4'-P energy: -39.760 bonds (distance) P-C4' energy: -48.176 flat angles C4'-P-C4' energy: -35.601 flat angles P-C4'-P energy: -33.243 tors. eta vs tors. theta energy: -42.676 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 70 Temperature: 0.900000 Total energy: -716.055859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.055859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.855859 (E_RNA) where: Base-Base interactions energy: -398.750 where: short stacking energy: -154.862 Base-Backbone interact. energy: 5.628 local terms energy: -198.734104 where: bonds (distance) C4'-P energy: -38.730 bonds (distance) P-C4' energy: -46.614 flat angles C4'-P-C4' energy: -36.440 flat angles P-C4'-P energy: -33.823 tors. eta vs tors. theta energy: -43.127 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 70 Temperature: 0.950000 Total energy: -710.689055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.689055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.489055 (E_RNA) where: Base-Base interactions energy: -393.825 where: short stacking energy: -155.575 Base-Backbone interact. energy: 5.474 local terms energy: -198.138164 where: bonds (distance) C4'-P energy: -39.955 bonds (distance) P-C4' energy: -47.918 flat angles C4'-P-C4' energy: -34.626 flat angles P-C4'-P energy: -34.346 tors. eta vs tors. theta energy: -41.293 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 70 Temperature: 1.000000 Total energy: -715.446763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.446763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.246763 (E_RNA) where: Base-Base interactions energy: -397.024 where: short stacking energy: -154.562 Base-Backbone interact. energy: 2.976 local terms energy: -197.198844 where: bonds (distance) C4'-P energy: -38.320 bonds (distance) P-C4' energy: -47.235 flat angles C4'-P-C4' energy: -35.113 flat angles P-C4'-P energy: -33.545 tors. eta vs tors. theta energy: -42.986 Dist. restrs. and SS energy: -124.200 (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: 6 ===================================== Write number: 70 Temperature: 1.050000 Total energy: -717.180390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.180390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.980390 (E_RNA) where: Base-Base interactions energy: -403.785 where: short stacking energy: -148.890 Base-Backbone interact. energy: 5.199 local terms energy: -194.394872 where: bonds (distance) C4'-P energy: -37.281 bonds (distance) P-C4' energy: -47.403 flat angles C4'-P-C4' energy: -34.696 flat angles P-C4'-P energy: -33.712 tors. eta vs tors. theta energy: -41.303 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 70 Temperature: 1.100000 Total energy: -717.392099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.392099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.192099 (E_RNA) where: Base-Base interactions energy: -401.121 where: short stacking energy: -148.604 Base-Backbone interact. energy: 5.302 local terms energy: -197.372738 where: bonds (distance) C4'-P energy: -39.707 bonds (distance) P-C4' energy: -47.266 flat angles C4'-P-C4' energy: -34.500 flat angles P-C4'-P energy: -32.903 tors. eta vs tors. theta energy: -42.996 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. 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: -706.147005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.147005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.947005 (E_RNA) where: Base-Base interactions energy: -391.576 where: short stacking energy: -149.115 Base-Backbone interact. energy: 4.928 local terms energy: -195.299285 where: bonds (distance) C4'-P energy: -38.916 bonds (distance) P-C4' energy: -47.499 flat angles C4'-P-C4' energy: -36.959 flat angles P-C4'-P energy: -29.791 tors. eta vs tors. theta energy: -42.135 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 70 Temperature: 1.200000 Total energy: -704.347765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.347765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.147765 (E_RNA) where: Base-Base interactions energy: -393.375 where: short stacking energy: -145.704 Base-Backbone interact. energy: 5.298 local terms energy: -192.070054 where: bonds (distance) C4'-P energy: -37.500 bonds (distance) P-C4' energy: -46.609 flat angles C4'-P-C4' energy: -32.669 flat angles P-C4'-P energy: -32.726 tors. eta vs tors. theta energy: -42.566 Dist. restrs. and SS energy: -124.200 (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: 5 ===================================== Write number: 70 Temperature: 1.250000 Total energy: -714.522275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.522275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.322275 (E_RNA) where: Base-Base interactions energy: -398.591 where: short stacking energy: -154.779 Base-Backbone interact. energy: 5.374 local terms energy: -197.104887 where: bonds (distance) C4'-P energy: -39.574 bonds (distance) P-C4' energy: -47.689 flat angles C4'-P-C4' energy: -33.973 flat angles P-C4'-P energy: -32.714 tors. eta vs tors. theta energy: -43.155 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 70 Temperature: 1.300000 Total energy: -706.356831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.356831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.156831 (E_RNA) where: Base-Base interactions energy: -392.621 where: short stacking energy: -146.929 Base-Backbone interact. energy: 4.686 local terms energy: -194.221852 where: bonds (distance) C4'-P energy: -39.085 bonds (distance) P-C4' energy: -44.946 flat angles C4'-P-C4' energy: -34.979 flat angles P-C4'-P energy: -31.911 tors. eta vs tors. theta energy: -43.301 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 70 Temperature: 1.350000 Total energy: -696.119183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.119183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.919183 (E_RNA) where: Base-Base interactions energy: -386.788 where: short stacking energy: -142.396 Base-Backbone interact. energy: 5.395 local terms energy: -190.526379 where: bonds (distance) C4'-P energy: -36.369 bonds (distance) P-C4' energy: -47.256 flat angles C4'-P-C4' energy: -36.650 flat angles P-C4'-P energy: -31.483 tors. eta vs tors. theta energy: -38.769 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 71 Temperature: 0.900000 Total energy: -718.842765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.842765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.642765 (E_RNA) where: Base-Base interactions energy: -401.748 where: short stacking energy: -151.737 Base-Backbone interact. energy: 5.439 local terms energy: -198.334101 where: bonds (distance) C4'-P energy: -38.874 bonds (distance) P-C4' energy: -48.182 flat angles C4'-P-C4' energy: -34.549 flat angles P-C4'-P energy: -32.738 tors. eta vs tors. theta energy: -43.990 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 71 Temperature: 0.950000 Total energy: -714.895447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.895447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.695447 (E_RNA) where: Base-Base interactions energy: -398.258 where: short stacking energy: -152.739 Base-Backbone interact. energy: 5.331 local terms energy: -197.768301 where: bonds (distance) C4'-P energy: -39.405 bonds (distance) P-C4' energy: -47.424 flat angles C4'-P-C4' energy: -36.794 flat angles P-C4'-P energy: -31.701 tors. eta vs tors. theta energy: -42.444 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 71 Temperature: 1.000000 Total energy: -715.188219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.188219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.988219 (E_RNA) where: Base-Base interactions energy: -397.758 where: short stacking energy: -153.933 Base-Backbone interact. energy: 5.313 local terms energy: -198.543000 where: bonds (distance) C4'-P energy: -40.063 bonds (distance) P-C4' energy: -47.713 flat angles C4'-P-C4' energy: -36.866 flat angles P-C4'-P energy: -31.613 tors. eta vs tors. theta energy: -42.288 Dist. restrs. and SS energy: -124.200 (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: 3 ===================================== Write number: 71 Temperature: 1.050000 Total energy: -719.152645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.152645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.952645 (E_RNA) where: Base-Base interactions energy: -406.123 where: short stacking energy: -149.469 Base-Backbone interact. energy: 5.243 local terms energy: -194.072904 where: bonds (distance) C4'-P energy: -38.310 bonds (distance) P-C4' energy: -45.443 flat angles C4'-P-C4' energy: -35.883 flat angles P-C4'-P energy: -33.436 tors. eta vs tors. theta energy: -41.000 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 71 Temperature: 1.100000 Total energy: -712.299177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.299177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.099177 (E_RNA) where: Base-Base interactions energy: -392.666 where: short stacking energy: -148.753 Base-Backbone interact. energy: 5.244 local terms energy: -200.677664 where: bonds (distance) C4'-P energy: -40.356 bonds (distance) P-C4' energy: -47.456 flat angles C4'-P-C4' energy: -35.319 flat angles P-C4'-P energy: -35.281 tors. eta vs tors. theta energy: -42.266 Dist. restrs. and SS energy: -124.200 (S_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: 71 Temperature: 1.150000 Total energy: -710.296883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.296883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.096883 (E_RNA) where: Base-Base interactions energy: -395.192 where: short stacking energy: -153.322 Base-Backbone interact. energy: 5.430 local terms energy: -196.334310 where: bonds (distance) C4'-P energy: -39.094 bonds (distance) P-C4' energy: -47.710 flat angles C4'-P-C4' energy: -35.705 flat angles P-C4'-P energy: -29.698 tors. eta vs tors. theta energy: -44.128 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 71 Temperature: 1.200000 Total energy: -710.585583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.585583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.385583 (E_RNA) where: Base-Base interactions energy: -395.028 where: short stacking energy: -152.542 Base-Backbone interact. energy: 6.691 local terms energy: -198.047985 where: bonds (distance) C4'-P energy: -39.955 bonds (distance) P-C4' energy: -47.452 flat angles C4'-P-C4' energy: -34.999 flat angles P-C4'-P energy: -32.627 tors. eta vs tors. theta energy: -43.015 Dist. restrs. and SS energy: -124.200 (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: 71 Temperature: 1.250000 Total energy: -715.492224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.492224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.292224 (E_RNA) where: Base-Base interactions energy: -405.284 where: short stacking energy: -147.847 Base-Backbone interact. energy: 5.676 local terms energy: -191.684981 where: bonds (distance) C4'-P energy: -38.688 bonds (distance) P-C4' energy: -46.716 flat angles C4'-P-C4' energy: -31.523 flat angles P-C4'-P energy: -33.528 tors. eta vs tors. theta energy: -41.230 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 71 Temperature: 1.300000 Total energy: -706.947260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.947260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.747260 (E_RNA) where: Base-Base interactions energy: -390.422 where: short stacking energy: -149.101 Base-Backbone interact. energy: 5.323 local terms energy: -197.648495 where: bonds (distance) C4'-P energy: -40.356 bonds (distance) P-C4' energy: -47.915 flat angles C4'-P-C4' energy: -34.225 flat angles P-C4'-P energy: -33.822 tors. eta vs tors. theta energy: -41.330 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 71 Temperature: 1.350000 Total energy: -712.371958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.371958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.171958 (E_RNA) where: Base-Base interactions energy: -399.995 where: short stacking energy: -146.851 Base-Backbone interact. energy: 5.285 local terms energy: -193.462131 where: bonds (distance) C4'-P energy: -36.147 bonds (distance) P-C4' energy: -47.400 flat angles C4'-P-C4' energy: -34.810 flat angles P-C4'-P energy: -33.601 tors. eta vs tors. theta energy: -41.504 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 72 Temperature: 0.900000 Total energy: -721.864076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.864076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.664076 (E_RNA) where: Base-Base interactions energy: -405.807 where: short stacking energy: -146.672 Base-Backbone interact. energy: 5.169 local terms energy: -197.026809 where: bonds (distance) C4'-P energy: -39.371 bonds (distance) P-C4' energy: -48.179 flat angles C4'-P-C4' energy: -36.303 flat angles P-C4'-P energy: -32.564 tors. eta vs tors. theta energy: -40.610 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 72 Temperature: 0.950000 Total energy: -714.598078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.598078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.398078 (E_RNA) where: Base-Base interactions energy: -401.199 where: short stacking energy: -146.835 Base-Backbone interact. energy: 5.848 local terms energy: -195.046326 where: bonds (distance) C4'-P energy: -39.255 bonds (distance) P-C4' energy: -44.860 flat angles C4'-P-C4' energy: -34.875 flat angles P-C4'-P energy: -32.820 tors. eta vs tors. theta energy: -43.237 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 72 Temperature: 1.000000 Total energy: -721.436589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.436589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.236589 (E_RNA) where: Base-Base interactions energy: -404.767 where: short stacking energy: -150.411 Base-Backbone interact. energy: 5.308 local terms energy: -197.777607 where: bonds (distance) C4'-P energy: -38.850 bonds (distance) P-C4' energy: -47.238 flat angles C4'-P-C4' energy: -36.570 flat angles P-C4'-P energy: -33.449 tors. eta vs tors. theta energy: -41.671 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 72 Temperature: 1.050000 Total energy: -716.848992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.848992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.648992 (E_RNA) where: Base-Base interactions energy: -397.926 where: short stacking energy: -155.724 Base-Backbone interact. energy: 5.345 local terms energy: -200.068434 where: bonds (distance) C4'-P energy: -39.574 bonds (distance) P-C4' energy: -47.259 flat angles C4'-P-C4' energy: -36.773 flat angles P-C4'-P energy: -33.746 tors. eta vs tors. theta energy: -42.715 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 72 Temperature: 1.100000 Total energy: -711.259608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.259608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.059608 (E_RNA) where: Base-Base interactions energy: -398.200 where: short stacking energy: -150.585 Base-Backbone interact. energy: 5.886 local terms energy: -194.745605 where: bonds (distance) C4'-P energy: -37.922 bonds (distance) P-C4' energy: -47.496 flat angles C4'-P-C4' energy: -35.500 flat angles P-C4'-P energy: -31.113 tors. eta vs tors. theta energy: -42.715 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 72 Temperature: 1.150000 Total energy: -706.361215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.361215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.161215 (E_RNA) where: Base-Base interactions energy: -390.937 where: short stacking energy: -154.819 Base-Backbone interact. energy: 5.325 local terms energy: -196.549695 where: bonds (distance) C4'-P energy: -37.922 bonds (distance) P-C4' energy: -47.023 flat angles C4'-P-C4' energy: -36.477 flat angles P-C4'-P energy: -31.762 tors. eta vs tors. theta energy: -43.365 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 72 Temperature: 1.200000 Total energy: -711.538480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.538480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.338480 (E_RNA) where: Base-Base interactions energy: -399.250 where: short stacking energy: -147.020 Base-Backbone interact. energy: 5.374 local terms energy: -193.462327 where: bonds (distance) C4'-P energy: -38.510 bonds (distance) P-C4' energy: -47.657 flat angles C4'-P-C4' energy: -33.697 flat angles P-C4'-P energy: -33.353 tors. eta vs tors. theta energy: -40.246 Dist. restrs. and SS energy: -124.200 (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: 4 ===================================== Write number: 72 Temperature: 1.250000 Total energy: -710.061892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.061892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.861892 (E_RNA) where: Base-Base interactions energy: -398.604 where: short stacking energy: -145.638 Base-Backbone interact. energy: 5.297 local terms energy: -192.555378 where: bonds (distance) C4'-P energy: -39.309 bonds (distance) P-C4' energy: -46.192 flat angles C4'-P-C4' energy: -33.056 flat angles P-C4'-P energy: -33.116 tors. eta vs tors. theta energy: -40.882 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 72 Temperature: 1.300000 Total energy: -709.969799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.969799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.769799 (E_RNA) where: Base-Base interactions energy: -394.863 where: short stacking energy: -143.748 Base-Backbone interact. energy: 5.258 local terms energy: -196.165270 where: bonds (distance) C4'-P energy: -40.365 bonds (distance) P-C4' energy: -47.256 flat angles C4'-P-C4' energy: -35.972 flat angles P-C4'-P energy: -31.561 tors. eta vs tors. theta energy: -41.012 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 72 Temperature: 1.350000 Total energy: -705.925334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.925334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.725334 (E_RNA) where: Base-Base interactions energy: -389.055 where: short stacking energy: -149.830 Base-Backbone interact. energy: 5.393 local terms energy: -198.062784 where: bonds (distance) C4'-P energy: -39.085 bonds (distance) P-C4' energy: -48.176 flat angles C4'-P-C4' energy: -35.173 flat angles P-C4'-P energy: -32.915 tors. eta vs tors. theta energy: -42.713 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 73 Temperature: 0.900000 Total energy: -721.746399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.746399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.546399 (E_RNA) where: Base-Base interactions energy: -405.486 where: short stacking energy: -147.708 Base-Backbone interact. energy: 5.294 local terms energy: -197.353784 where: bonds (distance) C4'-P energy: -40.257 bonds (distance) P-C4' energy: -48.182 flat angles C4'-P-C4' energy: -35.113 flat angles P-C4'-P energy: -32.601 tors. eta vs tors. theta energy: -41.200 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 73 Temperature: 0.950000 Total energy: -722.878119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.878119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.678119 (E_RNA) where: Base-Base interactions energy: -403.843 where: short stacking energy: -147.835 Base-Backbone interact. energy: 4.672 local terms energy: -199.506936 where: bonds (distance) C4'-P energy: -39.483 bonds (distance) P-C4' energy: -47.431 flat angles C4'-P-C4' energy: -36.406 flat angles P-C4'-P energy: -33.861 tors. eta vs tors. theta energy: -42.326 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 73 Temperature: 1.000000 Total energy: -715.729823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.729823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.529823 (E_RNA) where: Base-Base interactions energy: -398.497 where: short stacking energy: -156.090 Base-Backbone interact. energy: 5.371 local terms energy: -198.404055 where: bonds (distance) C4'-P energy: -40.232 bonds (distance) P-C4' energy: -46.636 flat angles C4'-P-C4' energy: -34.864 flat angles P-C4'-P energy: -33.584 tors. eta vs tors. theta energy: -43.088 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 73 Temperature: 1.050000 Total energy: -718.515772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.515772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.315772 (E_RNA) where: Base-Base interactions energy: -403.471 where: short stacking energy: -156.921 Base-Backbone interact. energy: 5.475 local terms energy: -196.319156 where: bonds (distance) C4'-P energy: -39.823 bonds (distance) P-C4' energy: -46.875 flat angles C4'-P-C4' energy: -34.847 flat angles P-C4'-P energy: -31.741 tors. eta vs tors. theta energy: -43.033 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 73 Temperature: 1.100000 Total energy: -712.477689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.477689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.277689 (E_RNA) where: Base-Base interactions energy: -397.175 where: short stacking energy: -154.942 Base-Backbone interact. energy: 5.440 local terms energy: -196.543399 where: bonds (distance) C4'-P energy: -39.371 bonds (distance) P-C4' energy: -47.449 flat angles C4'-P-C4' energy: -35.112 flat angles P-C4'-P energy: -31.599 tors. eta vs tors. theta energy: -43.013 Dist. restrs. and SS energy: -124.200 (S_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: 73 Temperature: 1.150000 Total energy: -710.869319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.869319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.669319 (E_RNA) where: Base-Base interactions energy: -395.769 where: short stacking energy: -144.614 Base-Backbone interact. energy: 5.250 local terms energy: -196.151172 where: bonds (distance) C4'-P energy: -40.456 bonds (distance) P-C4' energy: -47.424 flat angles C4'-P-C4' energy: -36.603 flat angles P-C4'-P energy: -31.105 tors. eta vs tors. theta energy: -40.563 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 73 Temperature: 1.200000 Total energy: -703.228492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.228492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.028492 (E_RNA) where: Base-Base interactions energy: -388.672 where: short stacking energy: -144.753 Base-Backbone interact. energy: 5.088 local terms energy: -195.444322 where: bonds (distance) C4'-P energy: -38.614 bonds (distance) P-C4' energy: -47.939 flat angles C4'-P-C4' energy: -34.857 flat angles P-C4'-P energy: -33.254 tors. eta vs tors. theta energy: -40.780 Dist. restrs. and SS energy: -124.200 (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: 9 ===================================== Write number: 73 Temperature: 1.250000 Total energy: -701.377155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.377155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.177155 (E_RNA) where: Base-Base interactions energy: -383.744 where: short stacking energy: -147.699 Base-Backbone interact. energy: 5.149 local terms energy: -198.582527 where: bonds (distance) C4'-P energy: -38.845 bonds (distance) P-C4' energy: -47.660 flat angles C4'-P-C4' energy: -36.793 flat angles P-C4'-P energy: -33.317 tors. eta vs tors. theta energy: -41.967 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 73 Temperature: 1.300000 Total energy: -704.906660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.906660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.706660 (E_RNA) where: Base-Base interactions energy: -392.237 where: short stacking energy: -154.877 Base-Backbone interact. energy: 5.461 local terms energy: -193.931124 where: bonds (distance) C4'-P energy: -39.201 bonds (distance) P-C4' energy: -46.406 flat angles C4'-P-C4' energy: -34.107 flat angles P-C4'-P energy: -32.132 tors. eta vs tors. theta energy: -42.084 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 73 Temperature: 1.350000 Total energy: -692.718448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.718448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.518448 (E_RNA) where: Base-Base interactions energy: -381.500 where: short stacking energy: -145.542 Base-Backbone interact. energy: 5.469 local terms energy: -192.486658 where: bonds (distance) C4'-P energy: -39.379 bonds (distance) P-C4' energy: -47.496 flat angles C4'-P-C4' energy: -34.549 flat angles P-C4'-P energy: -33.889 tors. eta vs tors. theta energy: -37.173 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 74 Temperature: 0.900000 Total energy: -725.311804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.311804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.111804 (E_RNA) where: Base-Base interactions energy: -406.953 where: short stacking energy: -149.731 Base-Backbone interact. energy: 5.331 local terms energy: -199.489501 where: bonds (distance) C4'-P energy: -39.718 bonds (distance) P-C4' energy: -47.707 flat angles C4'-P-C4' energy: -36.099 flat angles P-C4'-P energy: -34.666 tors. eta vs tors. theta energy: -41.299 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 74 Temperature: 0.950000 Total energy: -723.616279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.616279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.416279 (E_RNA) where: Base-Base interactions energy: -407.179 where: short stacking energy: -147.685 Base-Backbone interact. energy: 5.187 local terms energy: -197.424065 where: bonds (distance) C4'-P energy: -40.232 bonds (distance) P-C4' energy: -47.946 flat angles C4'-P-C4' energy: -33.962 flat angles P-C4'-P energy: -32.602 tors. eta vs tors. theta energy: -42.682 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 74 Temperature: 1.000000 Total energy: -708.130464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.130464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.930464 (E_RNA) where: Base-Base interactions energy: -389.522 where: short stacking energy: -151.433 Base-Backbone interact. energy: 5.316 local terms energy: -199.724026 where: bonds (distance) C4'-P energy: -39.131 bonds (distance) P-C4' energy: -46.903 flat angles C4'-P-C4' energy: -36.640 flat angles P-C4'-P energy: -33.706 tors. eta vs tors. theta energy: -43.345 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 74 Temperature: 1.050000 Total energy: -716.227320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.227320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.027320 (E_RNA) where: Base-Base interactions energy: -399.729 where: short stacking energy: -149.500 Base-Backbone interact. energy: 5.394 local terms energy: -197.692580 where: bonds (distance) C4'-P energy: -38.692 bonds (distance) P-C4' energy: -47.220 flat angles C4'-P-C4' energy: -35.463 flat angles P-C4'-P energy: -33.222 tors. eta vs tors. theta energy: -43.096 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 74 Temperature: 1.100000 Total energy: -709.690648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.690648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.490648 (E_RNA) where: Base-Base interactions energy: -394.676 where: short stacking energy: -144.943 Base-Backbone interact. energy: 5.202 local terms energy: -196.016344 where: bonds (distance) C4'-P energy: -40.249 bonds (distance) P-C4' energy: -47.660 flat angles C4'-P-C4' energy: -35.001 flat angles P-C4'-P energy: -32.438 tors. eta vs tors. theta energy: -40.668 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 74 Temperature: 1.150000 Total energy: -714.069982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.069982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.869982 (E_RNA) where: Base-Base interactions energy: -394.534 where: short stacking energy: -153.558 Base-Backbone interact. energy: 5.229 local terms energy: -200.564855 where: bonds (distance) C4'-P energy: -39.769 bonds (distance) P-C4' energy: -47.943 flat angles C4'-P-C4' energy: -35.539 flat angles P-C4'-P energy: -33.930 tors. eta vs tors. theta energy: -43.384 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 74 Temperature: 1.200000 Total energy: -711.767340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.767340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.567340 (E_RNA) where: Base-Base interactions energy: -394.293 where: short stacking energy: -151.594 Base-Backbone interact. energy: 5.298 local terms energy: -198.572076 where: bonds (distance) C4'-P energy: -39.893 bonds (distance) P-C4' energy: -47.269 flat angles C4'-P-C4' energy: -35.942 flat angles P-C4'-P energy: -31.912 tors. eta vs tors. theta energy: -43.555 Dist. restrs. and SS energy: -124.200 (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: 9 ===================================== Write number: 74 Temperature: 1.250000 Total energy: -710.773626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.773626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.573626 (E_RNA) where: Base-Base interactions energy: -396.567 where: short stacking energy: -152.597 Base-Backbone interact. energy: 5.414 local terms energy: -195.420324 where: bonds (distance) C4'-P energy: -36.999 bonds (distance) P-C4' energy: -47.263 flat angles C4'-P-C4' energy: -33.284 flat angles P-C4'-P energy: -32.420 tors. eta vs tors. theta energy: -45.455 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 74 Temperature: 1.300000 Total energy: -706.964017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.964017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.764017 (E_RNA) where: Base-Base interactions energy: -393.406 where: short stacking energy: -152.215 Base-Backbone interact. energy: 4.969 local terms energy: -194.327372 where: bonds (distance) C4'-P energy: -39.111 bonds (distance) P-C4' energy: -47.231 flat angles C4'-P-C4' energy: -34.618 flat angles P-C4'-P energy: -31.142 tors. eta vs tors. theta energy: -42.225 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 74 Temperature: 1.350000 Total energy: -706.327063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.327063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.127063 (E_RNA) where: Base-Base interactions energy: -391.163 where: short stacking energy: -149.764 Base-Backbone interact. energy: 5.332 local terms energy: -196.295908 where: bonds (distance) C4'-P energy: -40.179 bonds (distance) P-C4' energy: -48.172 flat angles C4'-P-C4' energy: -33.484 flat angles P-C4'-P energy: -32.541 tors. eta vs tors. theta energy: -41.919 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 75 Temperature: 0.900000 Total energy: -725.432839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.432839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.232839 (E_RNA) where: Base-Base interactions energy: -408.747 where: short stacking energy: -147.887 Base-Backbone interact. energy: 5.154 local terms energy: -197.640251 where: bonds (distance) C4'-P energy: -40.162 bonds (distance) P-C4' energy: -47.489 flat angles C4'-P-C4' energy: -34.503 flat angles P-C4'-P energy: -34.101 tors. eta vs tors. theta energy: -41.385 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 75 Temperature: 0.950000 Total energy: -717.599563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.599563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.399563 (E_RNA) where: Base-Base interactions energy: -395.701 where: short stacking energy: -153.883 Base-Backbone interact. energy: 2.539 local terms energy: -200.237546 where: bonds (distance) C4'-P energy: -40.464 bonds (distance) P-C4' energy: -46.815 flat angles C4'-P-C4' energy: -36.080 flat angles P-C4'-P energy: -33.904 tors. eta vs tors. theta energy: -42.974 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 75 Temperature: 1.000000 Total energy: -721.645825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.645825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.445825 (E_RNA) where: Base-Base interactions energy: -404.903 where: short stacking energy: -148.943 Base-Backbone interact. energy: 5.226 local terms energy: -197.769458 where: bonds (distance) C4'-P energy: -39.201 bonds (distance) P-C4' energy: -48.182 flat angles C4'-P-C4' energy: -34.875 flat angles P-C4'-P energy: -33.629 tors. eta vs tors. theta energy: -41.881 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 75 Temperature: 1.050000 Total energy: -710.510139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.510139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.310139 (E_RNA) where: Base-Base interactions energy: -393.726 where: short stacking energy: -152.496 Base-Backbone interact. energy: 5.426 local terms energy: -198.010498 where: bonds (distance) C4'-P energy: -40.046 bonds (distance) P-C4' energy: -47.231 flat angles C4'-P-C4' energy: -36.407 flat angles P-C4'-P energy: -32.297 tors. eta vs tors. theta energy: -42.030 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 75 Temperature: 1.100000 Total energy: -712.962513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.962513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.762513 (E_RNA) where: Base-Base interactions energy: -394.939 where: short stacking energy: -150.380 Base-Backbone interact. energy: 5.164 local terms energy: -198.988297 where: bonds (distance) C4'-P energy: -37.827 bonds (distance) P-C4' energy: -47.710 flat angles C4'-P-C4' energy: -36.301 flat angles P-C4'-P energy: -33.290 tors. eta vs tors. theta energy: -43.860 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 75 Temperature: 1.150000 Total energy: -711.242216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.242216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.042216 (E_RNA) where: Base-Base interactions energy: -396.040 where: short stacking energy: -155.381 Base-Backbone interact. energy: 5.295 local terms energy: -196.297264 where: bonds (distance) C4'-P energy: -37.566 bonds (distance) P-C4' energy: -45.039 flat angles C4'-P-C4' energy: -36.193 flat angles P-C4'-P energy: -34.164 tors. eta vs tors. theta energy: -43.336 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 75 Temperature: 1.200000 Total energy: -710.879981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.879981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.679981 (E_RNA) where: Base-Base interactions energy: -396.178 where: short stacking energy: -151.711 Base-Backbone interact. energy: 5.350 local terms energy: -195.851971 where: bonds (distance) C4'-P energy: -39.984 bonds (distance) P-C4' energy: -47.002 flat angles C4'-P-C4' energy: -34.020 flat angles P-C4'-P energy: -32.060 tors. eta vs tors. theta energy: -42.786 Dist. restrs. and SS energy: -124.200 (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: 5 ===================================== Write number: 75 Temperature: 1.250000 Total energy: -710.974626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.974626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.774626 (E_RNA) where: Base-Base interactions energy: -391.369 where: short stacking energy: -149.659 Base-Backbone interact. energy: 4.727 local terms energy: -200.132416 where: bonds (distance) C4'-P energy: -39.529 bonds (distance) P-C4' energy: -47.452 flat angles C4'-P-C4' energy: -36.337 flat angles P-C4'-P energy: -32.979 tors. eta vs tors. theta energy: -43.836 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 75 Temperature: 1.300000 Total energy: -707.169767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.169767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.969767 (E_RNA) where: Base-Base interactions energy: -392.536 where: short stacking energy: -147.555 Base-Backbone interact. energy: 5.534 local terms energy: -195.967976 where: bonds (distance) C4'-P energy: -38.734 bonds (distance) P-C4' energy: -46.998 flat angles C4'-P-C4' energy: -36.518 flat angles P-C4'-P energy: -32.306 tors. eta vs tors. theta energy: -41.413 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 75 Temperature: 1.350000 Total energy: -701.796843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.796843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.596843 (E_RNA) where: Base-Base interactions energy: -387.369 where: short stacking energy: -149.696 Base-Backbone interact. energy: 4.902 local terms energy: -195.130493 where: bonds (distance) C4'-P energy: -36.974 bonds (distance) P-C4' energy: -46.998 flat angles C4'-P-C4' energy: -35.923 flat angles P-C4'-P energy: -33.086 tors. eta vs tors. theta energy: -42.149 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 76 Temperature: 0.900000 Total energy: -716.699664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.699664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.499664 (E_RNA) where: Base-Base interactions energy: -400.876 where: short stacking energy: -154.337 Base-Backbone interact. energy: 5.460 local terms energy: -197.083363 where: bonds (distance) C4'-P energy: -37.599 bonds (distance) P-C4' energy: -47.167 flat angles C4'-P-C4' energy: -34.573 flat angles P-C4'-P energy: -32.263 tors. eta vs tors. theta energy: -45.481 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 76 Temperature: 0.950000 Total energy: -721.268836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.268836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.068836 (E_RNA) where: Base-Base interactions energy: -406.344 where: short stacking energy: -148.322 Base-Backbone interact. energy: 4.999 local terms energy: -195.723679 where: bonds (distance) C4'-P energy: -39.147 bonds (distance) P-C4' energy: -47.946 flat angles C4'-P-C4' energy: -35.229 flat angles P-C4'-P energy: -31.621 tors. eta vs tors. theta energy: -41.780 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 76 Temperature: 1.000000 Total energy: -712.454535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.454535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.254535 (E_RNA) where: Base-Base interactions energy: -394.668 where: short stacking energy: -154.742 Base-Backbone interact. energy: 4.644 local terms energy: -198.230971 where: bonds (distance) C4'-P energy: -40.240 bonds (distance) P-C4' energy: -47.946 flat angles C4'-P-C4' energy: -33.915 flat angles P-C4'-P energy: -33.216 tors. eta vs tors. theta energy: -42.913 Dist. restrs. and SS energy: -124.200 (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: 7 ===================================== Write number: 76 Temperature: 1.050000 Total energy: -720.043995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.043995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.843995 (E_RNA) where: Base-Base interactions energy: -403.891 where: short stacking energy: -146.423 Base-Backbone interact. energy: 4.962 local terms energy: -196.915471 where: bonds (distance) C4'-P energy: -39.744 bonds (distance) P-C4' energy: -45.849 flat angles C4'-P-C4' energy: -36.673 flat angles P-C4'-P energy: -33.032 tors. eta vs tors. theta energy: -41.617 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 76 Temperature: 1.100000 Total energy: -712.661669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.661669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.461669 (E_RNA) where: Base-Base interactions energy: -400.310 where: short stacking energy: -157.918 Base-Backbone interact. energy: 5.409 local terms energy: -193.560503 where: bonds (distance) C4'-P energy: -38.759 bonds (distance) P-C4' energy: -47.918 flat angles C4'-P-C4' energy: -32.178 flat angles P-C4'-P energy: -31.831 tors. eta vs tors. theta energy: -42.875 Dist. restrs. and SS energy: -124.200 (S_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: 76 Temperature: 1.150000 Total energy: -706.685312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.685312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.485312 (E_RNA) where: Base-Base interactions energy: -389.494 where: short stacking energy: -141.776 Base-Backbone interact. energy: 5.470 local terms energy: -198.460680 where: bonds (distance) C4'-P energy: -39.545 bonds (distance) P-C4' energy: -47.496 flat angles C4'-P-C4' energy: -36.249 flat angles P-C4'-P energy: -33.557 tors. eta vs tors. theta energy: -41.614 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 76 Temperature: 1.200000 Total energy: -708.205070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.205070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.005070 (E_RNA) where: Base-Base interactions energy: -392.622 where: short stacking energy: -150.046 Base-Backbone interact. energy: 5.125 local terms energy: -196.507754 where: bonds (distance) C4'-P energy: -38.783 bonds (distance) P-C4' energy: -46.639 flat angles C4'-P-C4' energy: -35.741 flat angles P-C4'-P energy: -33.269 tors. eta vs tors. theta energy: -42.075 Dist. restrs. and SS energy: -124.200 (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: 10 ===================================== Write number: 76 Temperature: 1.250000 Total energy: -705.426487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.426487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.226487 (E_RNA) where: Base-Base interactions energy: -391.230 where: short stacking energy: -147.669 Base-Backbone interact. energy: 5.061 local terms energy: -195.057018 where: bonds (distance) C4'-P energy: -38.862 bonds (distance) P-C4' energy: -47.946 flat angles C4'-P-C4' energy: -36.070 flat angles P-C4'-P energy: -31.005 tors. eta vs tors. theta energy: -41.174 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 76 Temperature: 1.300000 Total energy: -706.703436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.703436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.503436 (E_RNA) where: Base-Base interactions energy: -390.441 where: short stacking energy: -151.566 Base-Backbone interact. energy: 4.910 local terms energy: -196.972680 where: bonds (distance) C4'-P energy: -40.100 bonds (distance) P-C4' energy: -43.909 flat angles C4'-P-C4' energy: -35.249 flat angles P-C4'-P energy: -34.426 tors. eta vs tors. theta energy: -43.288 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 76 Temperature: 1.350000 Total energy: -700.547740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.547740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.347740 (E_RNA) where: Base-Base interactions energy: -387.958 where: short stacking energy: -142.830 Base-Backbone interact. energy: 5.245 local terms energy: -193.634099 where: bonds (distance) C4'-P energy: -39.735 bonds (distance) P-C4' energy: -48.176 flat angles C4'-P-C4' energy: -35.113 flat angles P-C4'-P energy: -31.621 tors. eta vs tors. theta energy: -38.990 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 77 Temperature: 0.900000 Total energy: -716.753854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.753854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.553854 (E_RNA) where: Base-Base interactions energy: -397.246 where: short stacking energy: -153.702 Base-Backbone interact. energy: 3.385 local terms energy: -198.693621 where: bonds (distance) C4'-P energy: -39.459 bonds (distance) P-C4' energy: -46.318 flat angles C4'-P-C4' energy: -36.268 flat angles P-C4'-P energy: -34.440 tors. eta vs tors. theta energy: -42.209 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 77 Temperature: 0.950000 Total energy: -725.222992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.222992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.022992 (E_RNA) where: Base-Base interactions energy: -407.792 where: short stacking energy: -149.342 Base-Backbone interact. energy: 4.916 local terms energy: -198.146747 where: bonds (distance) C4'-P energy: -40.100 bonds (distance) P-C4' energy: -47.259 flat angles C4'-P-C4' energy: -34.594 flat angles P-C4'-P energy: -34.841 tors. eta vs tors. theta energy: -41.352 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 77 Temperature: 1.000000 Total energy: -716.495656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.495656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.295656 (E_RNA) where: Base-Base interactions energy: -397.918 where: short stacking energy: -152.199 Base-Backbone interact. energy: 5.297 local terms energy: -199.675432 where: bonds (distance) C4'-P energy: -39.877 bonds (distance) P-C4' energy: -47.682 flat angles C4'-P-C4' energy: -36.849 flat angles P-C4'-P energy: -32.709 tors. eta vs tors. theta energy: -42.560 Dist. restrs. and SS energy: -124.200 (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: 6 ===================================== Write number: 77 Temperature: 1.050000 Total energy: -709.907798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.907798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.707798 (E_RNA) where: Base-Base interactions energy: -393.961 where: short stacking energy: -147.788 Base-Backbone interact. energy: 5.339 local terms energy: -197.085816 where: bonds (distance) C4'-P energy: -40.356 bonds (distance) P-C4' energy: -47.452 flat angles C4'-P-C4' energy: -34.001 flat angles P-C4'-P energy: -33.845 tors. eta vs tors. theta energy: -41.432 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 77 Temperature: 1.100000 Total energy: -721.130366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.130366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.930366 (E_RNA) where: Base-Base interactions energy: -406.665 where: short stacking energy: -148.401 Base-Backbone interact. energy: 5.286 local terms energy: -195.551172 where: bonds (distance) C4'-P energy: -38.572 bonds (distance) P-C4' energy: -47.946 flat angles C4'-P-C4' energy: -33.851 flat angles P-C4'-P energy: -33.293 tors. eta vs tors. theta energy: -41.889 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 77 Temperature: 1.150000 Total energy: -711.570857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.570857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.370857 (E_RNA) where: Base-Base interactions energy: -394.471 where: short stacking energy: -151.440 Base-Backbone interact. energy: 5.303 local terms energy: -198.203434 where: bonds (distance) C4'-P energy: -38.477 bonds (distance) P-C4' energy: -47.943 flat angles C4'-P-C4' energy: -36.338 flat angles P-C4'-P energy: -32.950 tors. eta vs tors. theta energy: -42.496 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 77 Temperature: 1.200000 Total energy: -712.486625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.486625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.286625 (E_RNA) where: Base-Base interactions energy: -394.891 where: short stacking energy: -152.917 Base-Backbone interact. energy: 3.380 local terms energy: -196.775970 where: bonds (distance) C4'-P energy: -39.139 bonds (distance) P-C4' energy: -47.259 flat angles C4'-P-C4' energy: -35.814 flat angles P-C4'-P energy: -32.864 tors. eta vs tors. theta energy: -41.700 Dist. restrs. and SS energy: -124.200 (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: 4 ===================================== Write number: 77 Temperature: 1.250000 Total energy: -705.739449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.739449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.539449 (E_RNA) where: Base-Base interactions energy: -390.337 where: short stacking energy: -147.633 Base-Backbone interact. energy: 5.327 local terms energy: -196.529026 where: bonds (distance) C4'-P energy: -37.268 bonds (distance) P-C4' energy: -47.259 flat angles C4'-P-C4' energy: -35.597 flat angles P-C4'-P energy: -34.575 tors. eta vs tors. theta energy: -41.829 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 77 Temperature: 1.300000 Total energy: -702.504407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.504407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.304407 (E_RNA) where: Base-Base interactions energy: -390.857 where: short stacking energy: -151.151 Base-Backbone interact. energy: 5.289 local terms energy: -192.736067 where: bonds (distance) C4'-P energy: -38.092 bonds (distance) P-C4' energy: -46.351 flat angles C4'-P-C4' energy: -33.383 flat angles P-C4'-P energy: -31.736 tors. eta vs tors. theta energy: -43.175 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 77 Temperature: 1.350000 Total energy: -706.717248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.717248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.517248 (E_RNA) where: Base-Base interactions energy: -393.288 where: short stacking energy: -147.359 Base-Backbone interact. energy: 5.458 local terms energy: -194.687396 where: bonds (distance) C4'-P energy: -39.876 bonds (distance) P-C4' energy: -47.707 flat angles C4'-P-C4' energy: -36.368 flat angles P-C4'-P energy: -32.080 tors. eta vs tors. theta energy: -38.657 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 78 Temperature: 0.900000 Total energy: -722.090255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.090255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.890255 (E_RNA) where: Base-Base interactions energy: -408.084 where: short stacking energy: -146.625 Base-Backbone interact. energy: 5.731 local terms energy: -195.537467 where: bonds (distance) C4'-P energy: -39.769 bonds (distance) P-C4' energy: -46.385 flat angles C4'-P-C4' energy: -34.670 flat angles P-C4'-P energy: -33.527 tors. eta vs tors. theta energy: -41.188 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 78 Temperature: 0.950000 Total energy: -715.694170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.694170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.494170 (E_RNA) where: Base-Base interactions energy: -397.899 where: short stacking energy: -147.031 Base-Backbone interact. energy: 4.716 local terms energy: -198.310863 where: bonds (distance) C4'-P energy: -39.769 bonds (distance) P-C4' energy: -48.172 flat angles C4'-P-C4' energy: -35.649 flat angles P-C4'-P energy: -30.751 tors. eta vs tors. theta energy: -43.970 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 78 Temperature: 1.000000 Total energy: -719.053354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.053354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.853354 (E_RNA) where: Base-Base interactions energy: -406.657 where: short stacking energy: -149.785 Base-Backbone interact. energy: 5.134 local terms energy: -193.330526 where: bonds (distance) C4'-P energy: -39.744 bonds (distance) P-C4' energy: -46.998 flat angles C4'-P-C4' energy: -33.859 flat angles P-C4'-P energy: -34.163 tors. eta vs tors. theta energy: -38.566 Dist. restrs. and SS energy: -124.200 (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: 6 ===================================== Write number: 78 Temperature: 1.050000 Total energy: -707.684462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.684462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.484462 (E_RNA) where: Base-Base interactions energy: -393.024 where: short stacking energy: -146.472 Base-Backbone interact. energy: 5.384 local terms energy: -195.845019 where: bonds (distance) C4'-P energy: -40.054 bonds (distance) P-C4' energy: -47.943 flat angles C4'-P-C4' energy: -36.663 flat angles P-C4'-P energy: -31.538 tors. eta vs tors. theta energy: -39.646 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 78 Temperature: 1.100000 Total energy: -715.023924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.023924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.823924 (E_RNA) where: Base-Base interactions energy: -402.667 where: short stacking energy: -147.737 Base-Backbone interact. energy: 5.303 local terms energy: -193.459735 where: bonds (distance) C4'-P energy: -36.627 bonds (distance) P-C4' energy: -46.879 flat angles C4'-P-C4' energy: -35.523 flat angles P-C4'-P energy: -33.223 tors. eta vs tors. theta energy: -41.208 Dist. restrs. and SS energy: -124.200 (S_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: 78 Temperature: 1.150000 Total energy: -712.365171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.365171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.165171 (E_RNA) where: Base-Base interactions energy: -393.358 where: short stacking energy: -151.102 Base-Backbone interact. energy: 5.303 local terms energy: -200.109764 where: bonds (distance) C4'-P energy: -39.583 bonds (distance) P-C4' energy: -47.707 flat angles C4'-P-C4' energy: -36.119 flat angles P-C4'-P energy: -34.555 tors. eta vs tors. theta energy: -42.146 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 78 Temperature: 1.200000 Total energy: -712.645032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.645032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.445032 (E_RNA) where: Base-Base interactions energy: -400.243 where: short stacking energy: -153.687 Base-Backbone interact. energy: 4.260 local terms energy: -192.461840 where: bonds (distance) C4'-P energy: -35.811 bonds (distance) P-C4' energy: -44.540 flat angles C4'-P-C4' energy: -36.271 flat angles P-C4'-P energy: -32.676 tors. eta vs tors. theta energy: -43.163 Dist. restrs. and SS energy: -124.200 (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: 78 Temperature: 1.250000 Total energy: -713.867948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.867948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.667948 (E_RNA) where: Base-Base interactions energy: -397.420 where: short stacking energy: -155.231 Base-Backbone interact. energy: 4.274 local terms energy: -196.521900 where: bonds (distance) C4'-P energy: -37.115 bonds (distance) P-C4' energy: -47.943 flat angles C4'-P-C4' energy: -34.439 flat angles P-C4'-P energy: -34.426 tors. eta vs tors. theta energy: -42.599 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 78 Temperature: 1.300000 Total energy: -704.450448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.450448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.250448 (E_RNA) where: Base-Base interactions energy: -387.300 where: short stacking energy: -148.771 Base-Backbone interact. energy: 5.170 local terms energy: -198.120766 where: bonds (distance) C4'-P energy: -39.387 bonds (distance) P-C4' energy: -47.256 flat angles C4'-P-C4' energy: -36.026 flat angles P-C4'-P energy: -32.925 tors. eta vs tors. theta energy: -42.527 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 78 Temperature: 1.350000 Total energy: -710.633817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.633817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.433817 (E_RNA) where: Base-Base interactions energy: -394.686 where: short stacking energy: -150.873 Base-Backbone interact. energy: 4.276 local terms energy: -196.023981 where: bonds (distance) C4'-P energy: -36.246 bonds (distance) P-C4' energy: -48.176 flat angles C4'-P-C4' energy: -35.489 flat angles P-C4'-P energy: -32.624 tors. eta vs tors. theta energy: -43.489 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 79 Temperature: 0.900000 Total energy: -723.475875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.475875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.275875 (E_RNA) where: Base-Base interactions energy: -406.240 where: short stacking energy: -149.930 Base-Backbone interact. energy: 5.308 local terms energy: -198.342967 where: bonds (distance) C4'-P energy: -39.325 bonds (distance) P-C4' energy: -46.346 flat angles C4'-P-C4' energy: -36.371 flat angles P-C4'-P energy: -34.717 tors. eta vs tors. theta energy: -41.582 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 79 Temperature: 0.950000 Total energy: -720.152830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.152830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.952830 (E_RNA) where: Base-Base interactions energy: -403.416 where: short stacking energy: -150.569 Base-Backbone interact. energy: 5.360 local terms energy: -197.896684 where: bonds (distance) C4'-P energy: -39.992 bonds (distance) P-C4' energy: -46.639 flat angles C4'-P-C4' energy: -35.494 flat angles P-C4'-P energy: -33.072 tors. eta vs tors. theta energy: -42.700 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 79 Temperature: 1.000000 Total energy: -709.972855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.972855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.772855 (E_RNA) where: Base-Base interactions energy: -393.995 where: short stacking energy: -146.192 Base-Backbone interact. energy: 5.431 local terms energy: -197.209115 where: bonds (distance) C4'-P energy: -40.348 bonds (distance) P-C4' energy: -47.667 flat angles C4'-P-C4' energy: -36.025 flat angles P-C4'-P energy: -33.516 tors. eta vs tors. theta energy: -39.653 Dist. restrs. and SS energy: -124.200 (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: 6 ===================================== Write number: 79 Temperature: 1.050000 Total energy: -708.487026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.487026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.287026 (E_RNA) where: Base-Base interactions energy: -394.137 where: short stacking energy: -152.263 Base-Backbone interact. energy: 7.269 local terms energy: -197.419504 where: bonds (distance) C4'-P energy: -40.356 bonds (distance) P-C4' energy: -47.259 flat angles C4'-P-C4' energy: -36.217 flat angles P-C4'-P energy: -31.871 tors. eta vs tors. theta energy: -41.717 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 79 Temperature: 1.100000 Total energy: -703.371052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.371052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.171052 (E_RNA) where: Base-Base interactions energy: -391.962 where: short stacking energy: -148.391 Base-Backbone interact. energy: 5.292 local terms energy: -192.501372 where: bonds (distance) C4'-P energy: -39.226 bonds (distance) P-C4' energy: -46.998 flat angles C4'-P-C4' energy: -32.886 flat angles P-C4'-P energy: -31.534 tors. eta vs tors. theta energy: -41.857 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. 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: -705.127003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.127003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.927003 (E_RNA) where: Base-Base interactions energy: -389.119 where: short stacking energy: -145.642 Base-Backbone interact. energy: 5.449 local terms energy: -197.256425 where: bonds (distance) C4'-P energy: -40.170 bonds (distance) P-C4' energy: -48.176 flat angles C4'-P-C4' energy: -34.946 flat angles P-C4'-P energy: -33.978 tors. eta vs tors. theta energy: -39.986 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 79 Temperature: 1.200000 Total energy: -708.617315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.617315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.417315 (E_RNA) where: Base-Base interactions energy: -394.278 where: short stacking energy: -152.487 Base-Backbone interact. energy: 5.269 local terms energy: -195.408448 where: bonds (distance) C4'-P energy: -36.738 bonds (distance) P-C4' energy: -48.176 flat angles C4'-P-C4' energy: -35.364 flat angles P-C4'-P energy: -31.651 tors. eta vs tors. theta energy: -43.480 Dist. restrs. and SS energy: -124.200 (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: 9 ===================================== Write number: 79 Temperature: 1.250000 Total energy: -711.972359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.972359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.772359 (E_RNA) where: Base-Base interactions energy: -402.194 where: short stacking energy: -149.234 Base-Backbone interact. energy: 5.361 local terms energy: -190.938698 where: bonds (distance) C4'-P energy: -39.537 bonds (distance) P-C4' energy: -45.011 flat angles C4'-P-C4' energy: -35.406 flat angles P-C4'-P energy: -28.742 tors. eta vs tors. theta energy: -42.243 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 79 Temperature: 1.300000 Total energy: -712.319823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.319823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.119823 (E_RNA) where: Base-Base interactions energy: -396.379 where: short stacking energy: -153.035 Base-Backbone interact. energy: 4.991 local terms energy: -196.732542 where: bonds (distance) C4'-P energy: -39.387 bonds (distance) P-C4' energy: -47.235 flat angles C4'-P-C4' energy: -34.909 flat angles P-C4'-P energy: -32.392 tors. eta vs tors. theta energy: -42.809 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 79 Temperature: 1.350000 Total energy: -693.612502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.612502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.412502 (E_RNA) where: Base-Base interactions energy: -381.584 where: short stacking energy: -144.483 Base-Backbone interact. energy: 4.839 local terms energy: -192.667886 where: bonds (distance) C4'-P energy: -39.876 bonds (distance) P-C4' energy: -47.456 flat angles C4'-P-C4' energy: -35.136 flat angles P-C4'-P energy: -33.070 tors. eta vs tors. theta energy: -37.130 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 80 Temperature: 0.900000 Total energy: -716.317641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.317641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.117641 (E_RNA) where: Base-Base interactions energy: -400.721 where: short stacking energy: -149.346 Base-Backbone interact. energy: 5.114 local terms energy: -196.510063 where: bonds (distance) C4'-P energy: -39.947 bonds (distance) P-C4' energy: -45.719 flat angles C4'-P-C4' energy: -35.225 flat angles P-C4'-P energy: -32.273 tors. eta vs tors. theta energy: -43.347 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 80 Temperature: 0.950000 Total energy: -720.010349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.010349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.810349 (E_RNA) where: Base-Base interactions energy: -405.424 where: short stacking energy: -149.024 Base-Backbone interact. energy: 5.245 local terms energy: -195.631430 where: bonds (distance) C4'-P energy: -40.224 bonds (distance) P-C4' energy: -46.480 flat angles C4'-P-C4' energy: -35.401 flat angles P-C4'-P energy: -33.303 tors. eta vs tors. theta energy: -40.224 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 80 Temperature: 1.000000 Total energy: -712.827354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.827354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.627354 (E_RNA) where: Base-Base interactions energy: -399.148 where: short stacking energy: -154.689 Base-Backbone interact. energy: 5.528 local terms energy: -195.007368 where: bonds (distance) C4'-P energy: -38.650 bonds (distance) P-C4' energy: -47.259 flat angles C4'-P-C4' energy: -34.519 flat angles P-C4'-P energy: -32.252 tors. eta vs tors. theta energy: -42.327 Dist. restrs. and SS energy: -124.200 (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: 1 ===================================== Write number: 80 Temperature: 1.050000 Total energy: -716.075059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.075059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.875059 (E_RNA) where: Base-Base interactions energy: -397.240 where: short stacking energy: -155.791 Base-Backbone interact. energy: 4.349 local terms energy: -198.983787 where: bonds (distance) C4'-P energy: -39.947 bonds (distance) P-C4' energy: -47.689 flat angles C4'-P-C4' energy: -36.307 flat angles P-C4'-P energy: -33.073 tors. eta vs tors. theta energy: -41.969 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 80 Temperature: 1.100000 Total energy: -711.822680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.822680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.622680 (E_RNA) where: Base-Base interactions energy: -398.190 where: short stacking energy: -152.945 Base-Backbone interact. energy: 4.865 local terms energy: -194.297788 where: bonds (distance) C4'-P energy: -38.104 bonds (distance) P-C4' energy: -47.918 flat angles C4'-P-C4' energy: -34.808 flat angles P-C4'-P energy: -31.447 tors. eta vs tors. theta energy: -42.021 Dist. restrs. and SS energy: -124.200 (S_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: 80 Temperature: 1.150000 Total energy: -710.377993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.377993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.177993 (E_RNA) where: Base-Base interactions energy: -401.589 where: short stacking energy: -151.521 Base-Backbone interact. energy: 6.596 local terms energy: -191.184852 where: bonds (distance) C4'-P energy: -37.889 bonds (distance) P-C4' energy: -47.946 flat angles C4'-P-C4' energy: -34.067 flat angles P-C4'-P energy: -29.474 tors. eta vs tors. theta energy: -41.808 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 80 Temperature: 1.200000 Total energy: -706.413520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.413520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.213520 (E_RNA) where: Base-Base interactions energy: -394.111 where: short stacking energy: -148.755 Base-Backbone interact. energy: 5.375 local terms energy: -193.477959 where: bonds (distance) C4'-P energy: -38.510 bonds (distance) P-C4' energy: -44.950 flat angles C4'-P-C4' energy: -35.893 flat angles P-C4'-P energy: -31.947 tors. eta vs tors. theta energy: -42.178 Dist. restrs. and SS energy: -124.200 (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: 9 ===================================== Write number: 80 Temperature: 1.250000 Total energy: -708.395792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.395792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.195792 (E_RNA) where: Base-Base interactions energy: -395.588 where: short stacking energy: -150.163 Base-Backbone interact. energy: 5.311 local terms energy: -193.918959 where: bonds (distance) C4'-P energy: -37.310 bonds (distance) P-C4' energy: -47.939 flat angles C4'-P-C4' energy: -34.826 flat angles P-C4'-P energy: -32.748 tors. eta vs tors. theta energy: -41.095 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 80 Temperature: 1.300000 Total energy: -711.694771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.694771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.494771 (E_RNA) where: Base-Base interactions energy: -395.715 where: short stacking energy: -151.990 Base-Backbone interact. energy: 5.118 local terms energy: -196.898205 where: bonds (distance) C4'-P energy: -40.054 bonds (distance) P-C4' energy: -46.639 flat angles C4'-P-C4' energy: -36.588 flat angles P-C4'-P energy: -31.955 tors. eta vs tors. theta energy: -41.661 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 80 Temperature: 1.350000 Total energy: -707.903615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.903615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.703615 (E_RNA) where: Base-Base interactions energy: -394.075 where: short stacking energy: -154.568 Base-Backbone interact. energy: 5.356 local terms energy: -194.984365 where: bonds (distance) C4'-P energy: -39.591 bonds (distance) P-C4' energy: -48.179 flat angles C4'-P-C4' energy: -33.345 flat angles P-C4'-P energy: -32.753 tors. eta vs tors. theta energy: -41.116 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 81 Temperature: 0.900000 Total energy: -717.167393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.167393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.967393 (E_RNA) where: Base-Base interactions energy: -400.365 where: short stacking energy: -151.820 Base-Backbone interact. energy: 5.429 local terms energy: -198.031419 where: bonds (distance) C4'-P energy: -39.521 bonds (distance) P-C4' energy: -47.428 flat angles C4'-P-C4' energy: -35.103 flat angles P-C4'-P energy: -31.453 tors. eta vs tors. theta energy: -44.527 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 81 Temperature: 0.950000 Total energy: -720.384544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.384544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.184544 (E_RNA) where: Base-Base interactions energy: -405.042 where: short stacking energy: -147.864 Base-Backbone interact. energy: 5.245 local terms energy: -196.388298 where: bonds (distance) C4'-P energy: -39.521 bonds (distance) P-C4' energy: -46.120 flat angles C4'-P-C4' energy: -35.925 flat angles P-C4'-P energy: -33.232 tors. eta vs tors. theta energy: -41.591 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 81 Temperature: 1.000000 Total energy: -712.438773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.438773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.238773 (E_RNA) where: Base-Base interactions energy: -396.429 where: short stacking energy: -152.495 Base-Backbone interact. energy: 5.409 local terms energy: -197.218520 where: bonds (distance) C4'-P energy: -39.511 bonds (distance) P-C4' energy: -47.915 flat angles C4'-P-C4' energy: -32.867 flat angles P-C4'-P energy: -32.399 tors. eta vs tors. theta energy: -44.527 Dist. restrs. and SS energy: -124.200 (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: 4 ===================================== Write number: 81 Temperature: 1.050000 Total energy: -718.897161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.897161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.697161 (E_RNA) where: Base-Base interactions energy: -401.029 where: short stacking energy: -153.976 Base-Backbone interact. energy: 5.455 local terms energy: -199.123415 where: bonds (distance) C4'-P energy: -40.356 bonds (distance) P-C4' energy: -47.918 flat angles C4'-P-C4' energy: -36.269 flat angles P-C4'-P energy: -31.596 tors. eta vs tors. theta energy: -42.983 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 81 Temperature: 1.100000 Total energy: -709.640267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.640267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.440267 (E_RNA) where: Base-Base interactions energy: -393.671 where: short stacking energy: -150.828 Base-Backbone interact. energy: 5.403 local terms energy: -197.172080 where: bonds (distance) C4'-P energy: -40.100 bonds (distance) P-C4' energy: -47.685 flat angles C4'-P-C4' energy: -35.849 flat angles P-C4'-P energy: -32.360 tors. eta vs tors. theta energy: -41.178 Dist. restrs. and SS energy: -124.200 (S_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: 81 Temperature: 1.150000 Total energy: -709.986256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.986256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.786256 (E_RNA) where: Base-Base interactions energy: -395.025 where: short stacking energy: -152.401 Base-Backbone interact. energy: 5.869 local terms energy: -196.630365 where: bonds (distance) C4'-P energy: -39.483 bonds (distance) P-C4' energy: -47.266 flat angles C4'-P-C4' energy: -33.640 flat angles P-C4'-P energy: -33.166 tors. eta vs tors. theta energy: -43.074 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 81 Temperature: 1.200000 Total energy: -702.074611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.074611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.874611 (E_RNA) where: Base-Base interactions energy: -386.918 where: short stacking energy: -147.988 Base-Backbone interact. energy: 5.975 local terms energy: -196.931131 where: bonds (distance) C4'-P energy: -39.868 bonds (distance) P-C4' energy: -46.998 flat angles C4'-P-C4' energy: -36.132 flat angles P-C4'-P energy: -33.798 tors. eta vs tors. theta energy: -40.135 Dist. restrs. and SS energy: -124.200 (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: 81 Temperature: 1.250000 Total energy: -709.697195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.697195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.497195 (E_RNA) where: Base-Base interactions energy: -391.486 where: short stacking energy: -150.512 Base-Backbone interact. energy: 4.449 local terms energy: -198.460100 where: bonds (distance) C4'-P energy: -38.651 bonds (distance) P-C4' energy: -47.256 flat angles C4'-P-C4' energy: -36.071 flat angles P-C4'-P energy: -33.236 tors. eta vs tors. theta energy: -43.246 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 81 Temperature: 1.300000 Total energy: -704.667777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.667777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.467777 (E_RNA) where: Base-Base interactions energy: -391.806 where: short stacking energy: -152.395 Base-Backbone interact. energy: 5.344 local terms energy: -194.006434 where: bonds (distance) C4'-P energy: -38.870 bonds (distance) P-C4' energy: -44.428 flat angles C4'-P-C4' energy: -35.389 flat angles P-C4'-P energy: -33.176 tors. eta vs tors. theta energy: -42.143 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 81 Temperature: 1.350000 Total energy: -699.607305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.607305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.407305 (E_RNA) where: Base-Base interactions energy: -387.898 where: short stacking energy: -145.983 Base-Backbone interact. energy: 5.234 local terms energy: -192.743444 where: bonds (distance) C4'-P energy: -39.441 bonds (distance) P-C4' energy: -45.406 flat angles C4'-P-C4' energy: -32.516 flat angles P-C4'-P energy: -33.021 tors. eta vs tors. theta energy: -42.359 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 82 Temperature: 0.900000 Total energy: -725.902715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.902715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.702715 (E_RNA) where: Base-Base interactions energy: -407.825 where: short stacking energy: -149.291 Base-Backbone interact. energy: 5.078 local terms energy: -198.955911 where: bonds (distance) C4'-P energy: -40.257 bonds (distance) P-C4' energy: -47.692 flat angles C4'-P-C4' energy: -36.870 flat angles P-C4'-P energy: -33.252 tors. eta vs tors. theta energy: -40.886 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 82 Temperature: 0.950000 Total energy: -713.105030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.105030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.905030 (E_RNA) where: Base-Base interactions energy: -393.002 where: short stacking energy: -155.144 Base-Backbone interact. energy: 3.398 local terms energy: -199.300444 where: bonds (distance) C4'-P energy: -39.611 bonds (distance) P-C4' energy: -47.452 flat angles C4'-P-C4' energy: -33.868 flat angles P-C4'-P energy: -34.580 tors. eta vs tors. theta energy: -43.789 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 82 Temperature: 1.000000 Total energy: -712.013224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.013224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.813224 (E_RNA) where: Base-Base interactions energy: -397.711 where: short stacking energy: -154.544 Base-Backbone interact. energy: 5.343 local terms energy: -195.445033 where: bonds (distance) C4'-P energy: -39.201 bonds (distance) P-C4' energy: -47.946 flat angles C4'-P-C4' energy: -33.558 flat angles P-C4'-P energy: -32.136 tors. eta vs tors. theta energy: -42.604 Dist. restrs. and SS energy: -124.200 (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: 6 ===================================== Write number: 82 Temperature: 1.050000 Total energy: -711.865050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.865050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.665050 (E_RNA) where: Base-Base interactions energy: -394.949 where: short stacking energy: -153.180 Base-Backbone interact. energy: 5.818 local terms energy: -198.533698 where: bonds (distance) C4'-P energy: -39.085 bonds (distance) P-C4' energy: -47.238 flat angles C4'-P-C4' energy: -34.635 flat angles P-C4'-P energy: -34.704 tors. eta vs tors. theta energy: -42.872 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 82 Temperature: 1.100000 Total energy: -713.196212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.196212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.996212 (E_RNA) where: Base-Base interactions energy: -393.856 where: short stacking energy: -153.408 Base-Backbone interact. energy: 4.574 local terms energy: -199.713892 where: bonds (distance) C4'-P energy: -39.814 bonds (distance) P-C4' energy: -47.235 flat angles C4'-P-C4' energy: -36.078 flat angles P-C4'-P energy: -33.973 tors. eta vs tors. theta energy: -42.613 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. 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: -711.709616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.709616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.509616 (E_RNA) where: Base-Base interactions energy: -394.130 where: short stacking energy: -153.400 Base-Backbone interact. energy: 5.993 local terms energy: -199.372132 where: bonds (distance) C4'-P energy: -40.170 bonds (distance) P-C4' energy: -46.403 flat angles C4'-P-C4' energy: -36.304 flat angles P-C4'-P energy: -34.078 tors. eta vs tors. theta energy: -42.416 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 82 Temperature: 1.200000 Total energy: -714.493490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.493490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.293490 (E_RNA) where: Base-Base interactions energy: -394.472 where: short stacking energy: -155.545 Base-Backbone interact. energy: 3.681 local terms energy: -199.503075 where: bonds (distance) C4'-P energy: -37.992 bonds (distance) P-C4' energy: -47.263 flat angles C4'-P-C4' energy: -35.700 flat angles P-C4'-P energy: -35.055 tors. eta vs tors. theta energy: -43.493 Dist. restrs. and SS energy: -124.200 (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: 82 Temperature: 1.250000 Total energy: -706.591952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.591952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.391952 (E_RNA) where: Base-Base interactions energy: -393.428 where: short stacking energy: -145.408 Base-Backbone interact. energy: 5.378 local terms energy: -194.341515 where: bonds (distance) C4'-P energy: -37.007 bonds (distance) P-C4' energy: -47.918 flat angles C4'-P-C4' energy: -34.646 flat angles P-C4'-P energy: -33.384 tors. eta vs tors. theta energy: -41.386 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 82 Temperature: 1.300000 Total energy: -699.257321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.257321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.057321 (E_RNA) where: Base-Base interactions energy: -385.911 where: short stacking energy: -144.619 Base-Backbone interact. energy: 5.031 local terms energy: -194.177495 where: bonds (distance) C4'-P energy: -39.938 bonds (distance) P-C4' energy: -47.238 flat angles C4'-P-C4' energy: -34.102 flat angles P-C4'-P energy: -33.456 tors. eta vs tors. theta energy: -39.442 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 82 Temperature: 1.350000 Total energy: -702.736124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.736124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.536124 (E_RNA) where: Base-Base interactions energy: -389.837 where: short stacking energy: -150.508 Base-Backbone interact. energy: 5.082 local terms energy: -193.781888 where: bonds (distance) C4'-P energy: -37.471 bonds (distance) P-C4' energy: -47.921 flat angles C4'-P-C4' energy: -34.174 flat angles P-C4'-P energy: -32.135 tors. eta vs tors. theta energy: -42.080 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 83 Temperature: 0.900000 Total energy: -723.694830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.694830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.494830 (E_RNA) where: Base-Base interactions energy: -406.731 where: short stacking energy: -146.711 Base-Backbone interact. energy: 5.246 local terms energy: -198.009733 where: bonds (distance) C4'-P energy: -40.456 bonds (distance) P-C4' energy: -47.256 flat angles C4'-P-C4' energy: -36.132 flat angles P-C4'-P energy: -32.573 tors. eta vs tors. theta energy: -41.593 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 83 Temperature: 0.950000 Total energy: -717.341406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.341406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.141406 (E_RNA) where: Base-Base interactions energy: -398.140 where: short stacking energy: -154.597 Base-Backbone interact. energy: 4.443 local terms energy: -199.444025 where: bonds (distance) C4'-P energy: -39.521 bonds (distance) P-C4' energy: -47.946 flat angles C4'-P-C4' energy: -35.982 flat angles P-C4'-P energy: -32.428 tors. eta vs tors. theta energy: -43.567 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 83 Temperature: 1.000000 Total energy: -713.594481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.594481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.394481 (E_RNA) where: Base-Base interactions energy: -400.294 where: short stacking energy: -147.694 Base-Backbone interact. energy: 5.164 local terms energy: -194.264132 where: bonds (distance) C4'-P energy: -39.707 bonds (distance) P-C4' energy: -47.002 flat angles C4'-P-C4' energy: -35.110 flat angles P-C4'-P energy: -31.370 tors. eta vs tors. theta energy: -41.076 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 83 Temperature: 1.050000 Total energy: -715.421478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.421478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.221478 (E_RNA) where: Base-Base interactions energy: -397.804 where: short stacking energy: -155.535 Base-Backbone interact. energy: 5.365 local terms energy: -198.782914 where: bonds (distance) C4'-P energy: -38.874 bonds (distance) P-C4' energy: -47.259 flat angles C4'-P-C4' energy: -35.951 flat angles P-C4'-P energy: -33.642 tors. eta vs tors. theta energy: -43.056 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 83 Temperature: 1.100000 Total energy: -716.262857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.262857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.062857 (E_RNA) where: Base-Base interactions energy: -396.701 where: short stacking energy: -154.286 Base-Backbone interact. energy: 2.301 local terms energy: -197.663056 where: bonds (distance) C4'-P energy: -38.456 bonds (distance) P-C4' energy: -46.456 flat angles C4'-P-C4' energy: -35.776 flat angles P-C4'-P energy: -34.163 tors. eta vs tors. theta energy: -42.812 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 83 Temperature: 1.150000 Total energy: -710.123726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.123726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.923726 (E_RNA) where: Base-Base interactions energy: -390.818 where: short stacking energy: -153.512 Base-Backbone interact. energy: 5.324 local terms energy: -200.429498 where: bonds (distance) C4'-P energy: -39.503 bonds (distance) P-C4' energy: -46.340 flat angles C4'-P-C4' energy: -36.787 flat angles P-C4'-P energy: -35.044 tors. eta vs tors. theta energy: -42.756 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 83 Temperature: 1.200000 Total energy: -707.559685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.559685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.359685 (E_RNA) where: Base-Base interactions energy: -392.927 where: short stacking energy: -151.702 Base-Backbone interact. energy: 5.190 local terms energy: -195.623201 where: bonds (distance) C4'-P energy: -38.039 bonds (distance) P-C4' energy: -46.790 flat angles C4'-P-C4' energy: -36.046 flat angles P-C4'-P energy: -32.279 tors. eta vs tors. theta energy: -42.469 Dist. restrs. and SS energy: -124.200 (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: 10 ===================================== Write number: 83 Temperature: 1.250000 Total energy: -709.240013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.240013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.040013 (E_RNA) where: Base-Base interactions energy: -392.705 where: short stacking energy: -148.417 Base-Backbone interact. energy: 5.423 local terms energy: -197.757605 where: bonds (distance) C4'-P energy: -38.800 bonds (distance) P-C4' energy: -47.928 flat angles C4'-P-C4' energy: -33.620 flat angles P-C4'-P energy: -33.190 tors. eta vs tors. theta energy: -44.219 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 83 Temperature: 1.300000 Total energy: -703.176717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.176717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.976717 (E_RNA) where: Base-Base interactions energy: -387.641 where: short stacking energy: -143.520 Base-Backbone interact. energy: 4.653 local terms energy: -195.989170 where: bonds (distance) C4'-P energy: -39.387 bonds (distance) P-C4' energy: -47.682 flat angles C4'-P-C4' energy: -36.324 flat angles P-C4'-P energy: -33.960 tors. eta vs tors. theta energy: -38.636 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 83 Temperature: 1.350000 Total energy: -711.325162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.325162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.125162 (E_RNA) where: Base-Base interactions energy: -392.708 where: short stacking energy: -153.110 Base-Backbone interact. energy: 5.281 local terms energy: -199.698565 where: bonds (distance) C4'-P energy: -38.804 bonds (distance) P-C4' energy: -48.176 flat angles C4'-P-C4' energy: -36.315 flat angles P-C4'-P energy: -32.767 tors. eta vs tors. theta energy: -43.637 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 84 Temperature: 0.900000 Total energy: -720.801478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.801478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.601478 (E_RNA) where: Base-Base interactions energy: -404.850 where: short stacking energy: -145.185 Base-Backbone interact. energy: 4.970 local terms energy: -196.721548 where: bonds (distance) C4'-P energy: -40.108 bonds (distance) P-C4' energy: -47.027 flat angles C4'-P-C4' energy: -35.043 flat angles P-C4'-P energy: -33.542 tors. eta vs tors. theta energy: -41.002 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 84 Temperature: 0.950000 Total energy: -714.096336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.096336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.896336 (E_RNA) where: Base-Base interactions energy: -395.083 where: short stacking energy: -153.342 Base-Backbone interact. energy: 3.533 local terms energy: -198.347260 where: bonds (distance) C4'-P energy: -39.876 bonds (distance) P-C4' energy: -48.179 flat angles C4'-P-C4' energy: -33.315 flat angles P-C4'-P energy: -34.687 tors. eta vs tors. theta energy: -42.290 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 84 Temperature: 1.000000 Total energy: -712.344266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.344266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.144266 (E_RNA) where: Base-Base interactions energy: -396.457 where: short stacking energy: -144.831 Base-Backbone interact. energy: 5.360 local terms energy: -197.048053 where: bonds (distance) C4'-P energy: -38.402 bonds (distance) P-C4' energy: -47.689 flat angles C4'-P-C4' energy: -36.870 flat angles P-C4'-P energy: -33.505 tors. eta vs tors. theta energy: -40.582 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 84 Temperature: 1.050000 Total energy: -711.931324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.931324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.731324 (E_RNA) where: Base-Base interactions energy: -399.108 where: short stacking energy: -147.442 Base-Backbone interact. energy: 5.369 local terms energy: -193.992624 where: bonds (distance) C4'-P energy: -40.286 bonds (distance) P-C4' energy: -47.664 flat angles C4'-P-C4' energy: -35.760 flat angles P-C4'-P energy: -28.849 tors. eta vs tors. theta energy: -41.434 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 84 Temperature: 1.100000 Total energy: -713.456049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.456049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.256049 (E_RNA) where: Base-Base interactions energy: -395.455 where: short stacking energy: -153.990 Base-Backbone interact. energy: 5.270 local terms energy: -199.071103 where: bonds (distance) C4'-P energy: -39.583 bonds (distance) P-C4' energy: -48.182 flat angles C4'-P-C4' energy: -36.870 flat angles P-C4'-P energy: -30.704 tors. eta vs tors. theta energy: -43.732 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 84 Temperature: 1.150000 Total energy: -711.365635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.365635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.165635 (E_RNA) where: Base-Base interactions energy: -398.682 where: short stacking energy: -148.004 Base-Backbone interact. energy: 6.290 local terms energy: -194.773701 where: bonds (distance) C4'-P energy: -37.567 bonds (distance) P-C4' energy: -46.340 flat angles C4'-P-C4' energy: -34.715 flat angles P-C4'-P energy: -32.713 tors. eta vs tors. theta energy: -43.439 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 84 Temperature: 1.200000 Total energy: -710.762911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.762911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.562911 (E_RNA) where: Base-Base interactions energy: -396.865 where: short stacking energy: -152.147 Base-Backbone interact. energy: 5.411 local terms energy: -195.109246 where: bonds (distance) C4'-P energy: -38.817 bonds (distance) P-C4' energy: -48.182 flat angles C4'-P-C4' energy: -36.141 flat angles P-C4'-P energy: -31.093 tors. eta vs tors. theta energy: -40.876 Dist. restrs. and SS energy: -124.200 (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: 1 ===================================== Write number: 84 Temperature: 1.250000 Total energy: -707.847668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.847668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.647668 (E_RNA) where: Base-Base interactions energy: -393.904 where: short stacking energy: -149.151 Base-Backbone interact. energy: 5.247 local terms energy: -194.990639 where: bonds (distance) C4'-P energy: -38.580 bonds (distance) P-C4' energy: -47.452 flat angles C4'-P-C4' energy: -33.374 flat angles P-C4'-P energy: -33.131 tors. eta vs tors. theta energy: -42.453 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 84 Temperature: 1.300000 Total energy: -704.220659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.220659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.020659 (E_RNA) where: Base-Base interactions energy: -396.463 where: short stacking energy: -147.758 Base-Backbone interact. energy: 4.643 local terms energy: -188.200957 where: bonds (distance) C4'-P energy: -31.872 bonds (distance) P-C4' energy: -45.860 flat angles C4'-P-C4' energy: -35.595 flat angles P-C4'-P energy: -31.549 tors. eta vs tors. theta energy: -43.325 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 84 Temperature: 1.350000 Total energy: -697.519722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.519722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.319722 (E_RNA) where: Base-Base interactions energy: -384.767 where: short stacking energy: -144.707 Base-Backbone interact. energy: 5.137 local terms energy: -193.689600 where: bonds (distance) C4'-P energy: -37.020 bonds (distance) P-C4' energy: -45.931 flat angles C4'-P-C4' energy: -35.862 flat angles P-C4'-P energy: -32.348 tors. eta vs tors. theta energy: -42.529 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 85 Temperature: 0.900000 Total energy: -722.886250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.886250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.686250 (E_RNA) where: Base-Base interactions energy: -406.544 where: short stacking energy: -148.251 Base-Backbone interact. energy: 5.289 local terms energy: -197.431609 where: bonds (distance) C4'-P energy: -39.806 bonds (distance) P-C4' energy: -47.235 flat angles C4'-P-C4' energy: -36.067 flat angles P-C4'-P energy: -32.996 tors. eta vs tors. theta energy: -41.328 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 85 Temperature: 0.950000 Total energy: -716.434642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.434642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.234642 (E_RNA) where: Base-Base interactions energy: -398.214 where: short stacking energy: -155.222 Base-Backbone interact. energy: 5.436 local terms energy: -199.455685 where: bonds (distance) C4'-P energy: -38.854 bonds (distance) P-C4' energy: -47.689 flat angles C4'-P-C4' energy: -35.683 flat angles P-C4'-P energy: -35.100 tors. eta vs tors. theta energy: -42.131 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 85 Temperature: 1.000000 Total energy: -715.354378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.354378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.154378 (E_RNA) where: Base-Base interactions energy: -396.331 where: short stacking energy: -154.451 Base-Backbone interact. energy: 4.958 local terms energy: -199.781695 where: bonds (distance) C4'-P energy: -39.098 bonds (distance) P-C4' energy: -47.943 flat angles C4'-P-C4' energy: -36.350 flat angles P-C4'-P energy: -33.717 tors. eta vs tors. theta energy: -42.674 Dist. restrs. and SS energy: -124.200 (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: 85 Temperature: 1.050000 Total energy: -710.840386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.840386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.640386 (E_RNA) where: Base-Base interactions energy: -399.583 where: short stacking energy: -147.391 Base-Backbone interact. energy: 5.330 local terms energy: -192.387754 where: bonds (distance) C4'-P energy: -38.490 bonds (distance) P-C4' energy: -47.496 flat angles C4'-P-C4' energy: -34.275 flat angles P-C4'-P energy: -29.455 tors. eta vs tors. theta energy: -42.672 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 85 Temperature: 1.100000 Total energy: -710.772098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.772098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.572098 (E_RNA) where: Base-Base interactions energy: -392.055 where: short stacking energy: -151.387 Base-Backbone interact. energy: 5.281 local terms energy: -199.798307 where: bonds (distance) C4'-P energy: -39.699 bonds (distance) P-C4' energy: -47.502 flat angles C4'-P-C4' energy: -36.828 flat angles P-C4'-P energy: -33.194 tors. eta vs tors. theta energy: -42.575 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 85 Temperature: 1.150000 Total energy: -715.002361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.002361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.802361 (E_RNA) where: Base-Base interactions energy: -395.896 where: short stacking energy: -153.585 Base-Backbone interact. energy: 3.449 local terms energy: -198.355694 where: bonds (distance) C4'-P energy: -40.046 bonds (distance) P-C4' energy: -47.256 flat angles C4'-P-C4' energy: -35.982 flat angles P-C4'-P energy: -32.310 tors. eta vs tors. theta energy: -42.762 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 85 Temperature: 1.200000 Total energy: -707.565243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.565243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.365243 (E_RNA) where: Base-Base interactions energy: -393.303 where: short stacking energy: -148.026 Base-Backbone interact. energy: 5.344 local terms energy: -195.405957 where: bonds (distance) C4'-P energy: -39.098 bonds (distance) P-C4' energy: -47.259 flat angles C4'-P-C4' energy: -37.005 flat angles P-C4'-P energy: -30.100 tors. eta vs tors. theta energy: -41.944 Dist. restrs. and SS energy: -124.200 (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: 9 ===================================== Write number: 85 Temperature: 1.250000 Total energy: -696.570315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.570315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.370315 (E_RNA) where: Base-Base interactions energy: -383.518 where: short stacking energy: -144.188 Base-Backbone interact. energy: 5.413 local terms energy: -194.265444 where: bonds (distance) C4'-P energy: -39.893 bonds (distance) P-C4' energy: -47.027 flat angles C4'-P-C4' energy: -36.306 flat angles P-C4'-P energy: -30.642 tors. eta vs tors. theta energy: -40.398 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 85 Temperature: 1.300000 Total energy: -712.997612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.997612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.797612 (E_RNA) where: Base-Base interactions energy: -401.650 where: short stacking energy: -146.400 Base-Backbone interact. energy: 5.174 local terms energy: -192.322189 where: bonds (distance) C4'-P energy: -39.139 bonds (distance) P-C4' energy: -48.176 flat angles C4'-P-C4' energy: -35.623 flat angles P-C4'-P energy: -29.269 tors. eta vs tors. theta energy: -40.116 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 85 Temperature: 1.350000 Total energy: -692.601400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.601400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.401400 (E_RNA) where: Base-Base interactions energy: -380.830 where: short stacking energy: -143.193 Base-Backbone interact. energy: 5.055 local terms energy: -192.627003 where: bonds (distance) C4'-P energy: -39.645 bonds (distance) P-C4' energy: -45.099 flat angles C4'-P-C4' energy: -35.156 flat angles P-C4'-P energy: -31.334 tors. eta vs tors. theta energy: -41.393 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 86 Temperature: 0.900000 Total energy: -716.222228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.222228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.022228 (E_RNA) where: Base-Base interactions energy: -398.643 where: short stacking energy: -155.973 Base-Backbone interact. energy: 5.504 local terms energy: -198.882775 where: bonds (distance) C4'-P energy: -39.955 bonds (distance) P-C4' energy: -45.237 flat angles C4'-P-C4' energy: -37.147 flat angles P-C4'-P energy: -35.207 tors. eta vs tors. theta energy: -41.337 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 86 Temperature: 0.950000 Total energy: -718.304584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.304584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.104584 (E_RNA) where: Base-Base interactions energy: -400.777 where: short stacking energy: -147.761 Base-Backbone interact. energy: 5.251 local terms energy: -198.578478 where: bonds (distance) C4'-P energy: -40.464 bonds (distance) P-C4' energy: -47.434 flat angles C4'-P-C4' energy: -36.483 flat angles P-C4'-P energy: -32.091 tors. eta vs tors. theta energy: -42.106 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 86 Temperature: 1.000000 Total energy: -713.422226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.422226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.222226 (E_RNA) where: Base-Base interactions energy: -400.550 where: short stacking energy: -150.794 Base-Backbone interact. energy: 6.037 local terms energy: -194.709333 where: bonds (distance) C4'-P energy: -39.885 bonds (distance) P-C4' energy: -46.548 flat angles C4'-P-C4' energy: -33.241 flat angles P-C4'-P energy: -31.580 tors. eta vs tors. theta energy: -43.456 Dist. restrs. and SS energy: -124.200 (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: 86 Temperature: 1.050000 Total energy: -710.993275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.993275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.793275 (E_RNA) where: Base-Base interactions energy: -395.642 where: short stacking energy: -151.836 Base-Backbone interact. energy: 5.417 local terms energy: -196.568910 where: bonds (distance) C4'-P energy: -39.201 bonds (distance) P-C4' energy: -47.918 flat angles C4'-P-C4' energy: -36.140 flat angles P-C4'-P energy: -32.163 tors. eta vs tors. theta energy: -41.147 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 86 Temperature: 1.100000 Total energy: -711.900327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.900327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.700327 (E_RNA) where: Base-Base interactions energy: -396.539 where: short stacking energy: -153.025 Base-Backbone interact. energy: 5.420 local terms energy: -196.580811 where: bonds (distance) C4'-P energy: -38.953 bonds (distance) P-C4' energy: -47.259 flat angles C4'-P-C4' energy: -34.728 flat angles P-C4'-P energy: -33.394 tors. eta vs tors. theta energy: -42.246 Dist. restrs. and SS energy: -124.200 (S_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: -711.410448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.410448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.210448 (E_RNA) where: Base-Base interactions energy: -394.128 where: short stacking energy: -152.460 Base-Backbone interact. energy: 5.437 local terms energy: -198.518760 where: bonds (distance) C4'-P energy: -40.572 bonds (distance) P-C4' energy: -47.707 flat angles C4'-P-C4' energy: -33.201 flat angles P-C4'-P energy: -32.947 tors. eta vs tors. theta energy: -44.092 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 86 Temperature: 1.200000 Total energy: -710.845663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.845663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.645663 (E_RNA) where: Base-Base interactions energy: -399.170 where: short stacking energy: -145.977 Base-Backbone interact. energy: 5.199 local terms energy: -192.674657 where: bonds (distance) C4'-P energy: -36.958 bonds (distance) P-C4' energy: -47.235 flat angles C4'-P-C4' energy: -36.167 flat angles P-C4'-P energy: -32.679 tors. eta vs tors. theta energy: -39.637 Dist. restrs. and SS energy: -124.200 (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: 6 ===================================== Write number: 86 Temperature: 1.250000 Total energy: -703.274962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.274962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.074962 (E_RNA) where: Base-Base interactions energy: -387.406 where: short stacking energy: -141.027 Base-Backbone interact. energy: 5.255 local terms energy: -196.924372 where: bonds (distance) C4'-P energy: -39.106 bonds (distance) P-C4' energy: -48.176 flat angles C4'-P-C4' energy: -36.656 flat angles P-C4'-P energy: -31.814 tors. eta vs tors. theta energy: -41.172 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 86 Temperature: 1.300000 Total energy: -704.331710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.331710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.131710 (E_RNA) where: Base-Base interactions energy: -391.397 where: short stacking energy: -150.218 Base-Backbone interact. energy: 5.407 local terms energy: -194.141884 where: bonds (distance) C4'-P energy: -39.371 bonds (distance) P-C4' energy: -45.502 flat angles C4'-P-C4' energy: -36.228 flat angles P-C4'-P energy: -32.689 tors. eta vs tors. theta energy: -40.353 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 86 Temperature: 1.350000 Total energy: -704.463362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.463362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.263362 (E_RNA) where: Base-Base interactions energy: -388.420 where: short stacking energy: -151.076 Base-Backbone interact. energy: 5.342 local terms energy: -197.185684 where: bonds (distance) C4'-P energy: -39.255 bonds (distance) P-C4' energy: -48.179 flat angles C4'-P-C4' energy: -33.033 flat angles P-C4'-P energy: -33.005 tors. eta vs tors. theta energy: -43.714 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 87 Temperature: 0.900000 Total energy: -719.322320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.322320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.122320 (E_RNA) where: Base-Base interactions energy: -400.133 where: short stacking energy: -158.187 Base-Backbone interact. energy: 5.464 local terms energy: -200.453321 where: bonds (distance) C4'-P energy: -40.402 bonds (distance) P-C4' energy: -47.946 flat angles C4'-P-C4' energy: -36.794 flat angles P-C4'-P energy: -32.647 tors. eta vs tors. theta energy: -42.664 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 87 Temperature: 0.950000 Total energy: -721.574368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.574368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.374368 (E_RNA) where: Base-Base interactions energy: -405.727 where: short stacking energy: -148.272 Base-Backbone interact. energy: 5.273 local terms energy: -196.919903 where: bonds (distance) C4'-P energy: -38.842 bonds (distance) P-C4' energy: -47.946 flat angles C4'-P-C4' energy: -36.130 flat angles P-C4'-P energy: -32.839 tors. eta vs tors. theta energy: -41.163 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 87 Temperature: 1.000000 Total energy: -716.316610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.316610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.116610 (E_RNA) where: Base-Base interactions energy: -398.025 where: short stacking energy: -154.868 Base-Backbone interact. energy: 5.363 local terms energy: -199.454586 where: bonds (distance) C4'-P energy: -39.619 bonds (distance) P-C4' energy: -47.918 flat angles C4'-P-C4' energy: -36.376 flat angles P-C4'-P energy: -32.457 tors. eta vs tors. theta energy: -43.084 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 87 Temperature: 1.050000 Total energy: -710.402917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.402917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.202917 (E_RNA) where: Base-Base interactions energy: -397.158 where: short stacking energy: -148.009 Base-Backbone interact. energy: 5.846 local terms energy: -194.891084 where: bonds (distance) C4'-P energy: -40.348 bonds (distance) P-C4' energy: -46.998 flat angles C4'-P-C4' energy: -34.555 flat angles P-C4'-P energy: -30.757 tors. eta vs tors. theta energy: -42.233 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 87 Temperature: 1.100000 Total energy: -716.589879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.589879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.389879 (E_RNA) where: Base-Base interactions energy: -400.901 where: short stacking energy: -146.749 Base-Backbone interact. energy: 5.203 local terms energy: -196.691397 where: bonds (distance) C4'-P energy: -40.580 bonds (distance) P-C4' energy: -47.449 flat angles C4'-P-C4' energy: -34.773 flat angles P-C4'-P energy: -33.012 tors. eta vs tors. theta energy: -40.878 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 87 Temperature: 1.150000 Total energy: -706.337257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.337257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.137257 (E_RNA) where: Base-Base interactions energy: -394.703 where: short stacking energy: -154.224 Base-Backbone interact. energy: 5.230 local terms energy: -192.664460 where: bonds (distance) C4'-P energy: -38.597 bonds (distance) P-C4' energy: -44.425 flat angles C4'-P-C4' energy: -36.855 flat angles P-C4'-P energy: -30.785 tors. eta vs tors. theta energy: -42.002 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 87 Temperature: 1.200000 Total energy: -709.853528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.853528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.653528 (E_RNA) where: Base-Base interactions energy: -395.111 where: short stacking energy: -142.526 Base-Backbone interact. energy: 4.922 local terms energy: -195.464071 where: bonds (distance) C4'-P energy: -40.170 bonds (distance) P-C4' energy: -47.685 flat angles C4'-P-C4' energy: -37.182 flat angles P-C4'-P energy: -32.738 tors. eta vs tors. theta energy: -37.688 Dist. restrs. and SS energy: -124.200 (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: 1 ===================================== Write number: 87 Temperature: 1.250000 Total energy: -702.983171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.983171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.783171 (E_RNA) where: Base-Base interactions energy: -387.817 where: short stacking energy: -146.408 Base-Backbone interact. energy: 5.205 local terms energy: -196.170628 where: bonds (distance) C4'-P energy: -39.930 bonds (distance) P-C4' energy: -47.710 flat angles C4'-P-C4' energy: -32.420 flat angles P-C4'-P energy: -32.911 tors. eta vs tors. theta energy: -43.199 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 87 Temperature: 1.300000 Total energy: -696.321044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.321044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.121044 (E_RNA) where: Base-Base interactions energy: -384.982 where: short stacking energy: -141.150 Base-Backbone interact. energy: 5.332 local terms energy: -192.470404 where: bonds (distance) C4'-P energy: -39.511 bonds (distance) P-C4' energy: -45.952 flat angles C4'-P-C4' energy: -35.411 flat angles P-C4'-P energy: -34.638 tors. eta vs tors. theta energy: -36.957 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 87 Temperature: 1.350000 Total energy: -694.359188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.359188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.159188 (E_RNA) where: Base-Base interactions energy: -381.343 where: short stacking energy: -146.749 Base-Backbone interact. energy: 5.395 local terms energy: -194.211307 where: bonds (distance) C4'-P energy: -39.209 bonds (distance) P-C4' energy: -46.695 flat angles C4'-P-C4' energy: -36.230 flat angles P-C4'-P energy: -33.272 tors. eta vs tors. theta energy: -38.805 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 88 Temperature: 0.900000 Total energy: -724.295527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.295527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.095527 (E_RNA) where: Base-Base interactions energy: -407.978 where: short stacking energy: -150.383 Base-Backbone interact. energy: 5.268 local terms energy: -197.385099 where: bonds (distance) C4'-P energy: -39.281 bonds (distance) P-C4' energy: -47.682 flat angles C4'-P-C4' energy: -36.395 flat angles P-C4'-P energy: -32.332 tors. eta vs tors. theta energy: -41.696 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 88 Temperature: 0.950000 Total energy: -719.973102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.973102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.773102 (E_RNA) where: Base-Base interactions energy: -402.320 where: short stacking energy: -155.000 Base-Backbone interact. energy: 5.452 local terms energy: -198.905461 where: bonds (distance) C4'-P energy: -40.108 bonds (distance) P-C4' energy: -47.449 flat angles C4'-P-C4' energy: -37.041 flat angles P-C4'-P energy: -32.106 tors. eta vs tors. theta energy: -42.200 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 88 Temperature: 1.000000 Total energy: -711.160338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.160338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.960338 (E_RNA) where: Base-Base interactions energy: -395.007 where: short stacking energy: -151.425 Base-Backbone interact. energy: 5.335 local terms energy: -197.288477 where: bonds (distance) C4'-P energy: -37.248 bonds (distance) P-C4' energy: -46.639 flat angles C4'-P-C4' energy: -35.669 flat angles P-C4'-P energy: -33.149 tors. eta vs tors. theta energy: -44.583 Dist. restrs. and SS energy: -124.200 (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: 4 ===================================== Write number: 88 Temperature: 1.050000 Total energy: -711.517557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.517557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.317557 (E_RNA) where: Base-Base interactions energy: -395.984 where: short stacking energy: -154.298 Base-Backbone interact. energy: 5.244 local terms energy: -196.577160 where: bonds (distance) C4'-P energy: -38.262 bonds (distance) P-C4' energy: -47.685 flat angles C4'-P-C4' energy: -33.867 flat angles P-C4'-P energy: -33.909 tors. eta vs tors. theta energy: -42.853 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 88 Temperature: 1.100000 Total energy: -709.544970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.544970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.344970 (E_RNA) where: Base-Base interactions energy: -394.879 where: short stacking energy: -149.333 Base-Backbone interact. energy: 5.636 local terms energy: -196.102646 where: bonds (distance) C4'-P energy: -37.575 bonds (distance) P-C4' energy: -47.238 flat angles C4'-P-C4' energy: -35.176 flat angles P-C4'-P energy: -33.734 tors. eta vs tors. theta energy: -42.380 Dist. restrs. and SS energy: -124.200 (S_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: 88 Temperature: 1.150000 Total energy: -707.674293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.674293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.474293 (E_RNA) where: Base-Base interactions energy: -393.380 where: short stacking energy: -151.576 Base-Backbone interact. energy: 5.293 local terms energy: -195.388198 where: bonds (distance) C4'-P energy: -39.823 bonds (distance) P-C4' energy: -47.921 flat angles C4'-P-C4' energy: -35.892 flat angles P-C4'-P energy: -30.321 tors. eta vs tors. theta energy: -41.431 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 88 Temperature: 1.200000 Total energy: -706.749793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.749793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.549793 (E_RNA) where: Base-Base interactions energy: -389.792 where: short stacking energy: -151.391 Base-Backbone interact. energy: 4.714 local terms energy: -197.472540 where: bonds (distance) C4'-P energy: -39.513 bonds (distance) P-C4' energy: -47.685 flat angles C4'-P-C4' energy: -33.520 flat angles P-C4'-P energy: -33.096 tors. eta vs tors. theta energy: -43.658 Dist. restrs. and SS energy: -124.200 (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: 2 ===================================== Write number: 88 Temperature: 1.250000 Total energy: -705.249611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.249611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.049611 (E_RNA) where: Base-Base interactions energy: -392.514 where: short stacking energy: -145.187 Base-Backbone interact. energy: 5.401 local terms energy: -193.936728 where: bonds (distance) C4'-P energy: -37.549 bonds (distance) P-C4' energy: -47.689 flat angles C4'-P-C4' energy: -35.382 flat angles P-C4'-P energy: -31.054 tors. eta vs tors. theta energy: -42.263 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 88 Temperature: 1.300000 Total energy: -702.560727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.560727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.360727 (E_RNA) where: Base-Base interactions energy: -389.641 where: short stacking energy: -149.418 Base-Backbone interact. energy: 5.336 local terms energy: -194.055950 where: bonds (distance) C4'-P energy: -39.325 bonds (distance) P-C4' energy: -46.219 flat angles C4'-P-C4' energy: -36.450 flat angles P-C4'-P energy: -32.648 tors. eta vs tors. theta energy: -39.413 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 88 Temperature: 1.350000 Total energy: -698.166447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.166447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.966447 (E_RNA) where: Base-Base interactions energy: -386.961 where: short stacking energy: -140.564 Base-Backbone interact. energy: 6.776 local terms energy: -193.781652 where: bonds (distance) C4'-P energy: -38.527 bonds (distance) P-C4' energy: -45.896 flat angles C4'-P-C4' energy: -35.765 flat angles P-C4'-P energy: -34.228 tors. eta vs tors. theta energy: -39.366 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 89 Temperature: 0.900000 Total energy: -718.248301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.248301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.048301 (E_RNA) where: Base-Base interactions energy: -403.818 where: short stacking energy: -145.779 Base-Backbone interact. energy: 5.262 local terms energy: -195.492802 where: bonds (distance) C4'-P energy: -39.397 bonds (distance) P-C4' energy: -48.176 flat angles C4'-P-C4' energy: -34.636 flat angles P-C4'-P energy: -32.492 tors. eta vs tors. theta energy: -40.793 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 89 Temperature: 0.950000 Total energy: -716.473185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.473185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.273185 (E_RNA) where: Base-Base interactions energy: -395.812 where: short stacking energy: -154.069 Base-Backbone interact. energy: 4.036 local terms energy: -200.496994 where: bonds (distance) C4'-P energy: -40.046 bonds (distance) P-C4' energy: -48.176 flat angles C4'-P-C4' energy: -36.428 flat angles P-C4'-P energy: -32.466 tors. eta vs tors. theta energy: -43.381 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 89 Temperature: 1.000000 Total energy: -714.111861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.111861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.911861 (E_RNA) where: Base-Base interactions energy: -398.553 where: short stacking energy: -155.138 Base-Backbone interact. energy: 5.193 local terms energy: -196.551901 where: bonds (distance) C4'-P energy: -38.136 bonds (distance) P-C4' energy: -46.125 flat angles C4'-P-C4' energy: -36.184 flat angles P-C4'-P energy: -33.699 tors. eta vs tors. theta energy: -42.408 Dist. restrs. and SS energy: -124.200 (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: 9 ===================================== Write number: 89 Temperature: 1.050000 Total energy: -711.769056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.769056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.569056 (E_RNA) where: Base-Base interactions energy: -394.560 where: short stacking energy: -148.303 Base-Backbone interact. energy: 5.373 local terms energy: -198.382676 where: bonds (distance) C4'-P energy: -40.348 bonds (distance) P-C4' energy: -47.682 flat angles C4'-P-C4' energy: -36.213 flat angles P-C4'-P energy: -34.611 tors. eta vs tors. theta energy: -39.529 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 89 Temperature: 1.100000 Total energy: -709.733336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.733336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.533336 (E_RNA) where: Base-Base interactions energy: -393.060 where: short stacking energy: -152.218 Base-Backbone interact. energy: 4.796 local terms energy: -197.269759 where: bonds (distance) C4'-P energy: -40.249 bonds (distance) P-C4' energy: -47.492 flat angles C4'-P-C4' energy: -36.569 flat angles P-C4'-P energy: -30.632 tors. eta vs tors. theta energy: -42.328 Dist. restrs. and SS energy: -124.200 (S_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: 89 Temperature: 1.150000 Total energy: -711.633600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.633600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.433600 (E_RNA) where: Base-Base interactions energy: -394.066 where: short stacking energy: -153.159 Base-Backbone interact. energy: 5.189 local terms energy: -198.555680 where: bonds (distance) C4'-P energy: -39.574 bonds (distance) P-C4' energy: -45.661 flat angles C4'-P-C4' energy: -36.464 flat angles P-C4'-P energy: -33.914 tors. eta vs tors. theta energy: -42.943 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 89 Temperature: 1.200000 Total energy: -718.799148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.799148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.599148 (E_RNA) where: Base-Base interactions energy: -403.251 where: short stacking energy: -145.978 Base-Backbone interact. energy: 5.537 local terms energy: -196.885960 where: bonds (distance) C4'-P energy: -39.379 bonds (distance) P-C4' energy: -48.179 flat angles C4'-P-C4' energy: -34.679 flat angles P-C4'-P energy: -32.473 tors. eta vs tors. theta energy: -42.176 Dist. restrs. and SS energy: -124.200 (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: 2 ===================================== Write number: 89 Temperature: 1.250000 Total energy: -704.942550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.942550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.742550 (E_RNA) where: Base-Base interactions energy: -393.422 where: short stacking energy: -144.852 Base-Backbone interact. energy: 5.304 local terms energy: -192.624729 where: bonds (distance) C4'-P energy: -39.602 bonds (distance) P-C4' energy: -47.259 flat angles C4'-P-C4' energy: -33.958 flat angles P-C4'-P energy: -31.199 tors. eta vs tors. theta energy: -40.606 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 89 Temperature: 1.300000 Total energy: -710.498216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.498216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.298216 (E_RNA) where: Base-Base interactions energy: -394.111 where: short stacking energy: -145.692 Base-Backbone interact. energy: 5.155 local terms energy: -197.342861 where: bonds (distance) C4'-P energy: -40.063 bonds (distance) P-C4' energy: -46.357 flat angles C4'-P-C4' energy: -36.870 flat angles P-C4'-P energy: -34.071 tors. eta vs tors. theta energy: -39.982 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 89 Temperature: 1.350000 Total energy: -697.926172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.926172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.726172 (E_RNA) where: Base-Base interactions energy: -384.950 where: short stacking energy: -151.723 Base-Backbone interact. energy: 5.338 local terms energy: -194.114001 where: bonds (distance) C4'-P energy: -36.573 bonds (distance) P-C4' energy: -46.576 flat angles C4'-P-C4' energy: -34.166 flat angles P-C4'-P energy: -34.595 tors. eta vs tors. theta energy: -42.204 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 90 Temperature: 0.900000 Total energy: -715.990993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.990993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.790993 (E_RNA) where: Base-Base interactions energy: -398.264 where: short stacking energy: -154.250 Base-Backbone interact. energy: 5.319 local terms energy: -198.845578 where: bonds (distance) C4'-P energy: -38.494 bonds (distance) P-C4' energy: -47.235 flat angles C4'-P-C4' energy: -37.023 flat angles P-C4'-P energy: -32.577 tors. eta vs tors. theta energy: -43.517 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 90 Temperature: 0.950000 Total energy: -716.569917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.569917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.369917 (E_RNA) where: Base-Base interactions energy: -400.486 where: short stacking energy: -149.273 Base-Backbone interact. energy: 5.406 local terms energy: -197.289914 where: bonds (distance) C4'-P energy: -39.405 bonds (distance) P-C4' energy: -46.145 flat angles C4'-P-C4' energy: -36.379 flat angles P-C4'-P energy: -34.175 tors. eta vs tors. theta energy: -41.186 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 90 Temperature: 1.000000 Total energy: -711.181840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.181840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.981840 (E_RNA) where: Base-Base interactions energy: -399.222 where: short stacking energy: -149.029 Base-Backbone interact. energy: 5.085 local terms energy: -192.844909 where: bonds (distance) C4'-P energy: -39.938 bonds (distance) P-C4' energy: -45.213 flat angles C4'-P-C4' energy: -35.738 flat angles P-C4'-P energy: -32.118 tors. eta vs tors. theta energy: -39.838 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 90 Temperature: 1.050000 Total energy: -713.640920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.640920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.440920 (E_RNA) where: Base-Base interactions energy: -397.948 where: short stacking energy: -153.788 Base-Backbone interact. energy: 4.512 local terms energy: -196.005094 where: bonds (distance) C4'-P energy: -40.054 bonds (distance) P-C4' energy: -47.915 flat angles C4'-P-C4' energy: -34.308 flat angles P-C4'-P energy: -31.422 tors. eta vs tors. theta energy: -42.306 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 90 Temperature: 1.100000 Total energy: -712.931987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.931987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.731987 (E_RNA) where: Base-Base interactions energy: -398.445 where: short stacking energy: -152.168 Base-Backbone interact. energy: 4.625 local terms energy: -194.912102 where: bonds (distance) C4'-P energy: -39.839 bonds (distance) P-C4' energy: -46.716 flat angles C4'-P-C4' energy: -35.672 flat angles P-C4'-P energy: -31.265 tors. eta vs tors. theta energy: -41.421 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 90 Temperature: 1.150000 Total energy: -703.487776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.487776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.287776 (E_RNA) where: Base-Base interactions energy: -391.639 where: short stacking energy: -151.297 Base-Backbone interact. energy: 5.781 local terms energy: -193.429884 where: bonds (distance) C4'-P energy: -38.986 bonds (distance) P-C4' energy: -47.191 flat angles C4'-P-C4' energy: -33.718 flat angles P-C4'-P energy: -33.714 tors. eta vs tors. theta energy: -39.821 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 90 Temperature: 1.200000 Total energy: -712.152876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.152876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.952876 (E_RNA) where: Base-Base interactions energy: -394.933 where: short stacking energy: -153.990 Base-Backbone interact. energy: 5.351 local terms energy: -198.370714 where: bonds (distance) C4'-P energy: -40.340 bonds (distance) P-C4' energy: -47.424 flat angles C4'-P-C4' energy: -35.781 flat angles P-C4'-P energy: -31.899 tors. eta vs tors. theta energy: -42.927 Dist. restrs. and SS energy: -124.200 (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: 1 ===================================== Write number: 90 Temperature: 1.250000 Total energy: -708.967579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.967579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.767579 (E_RNA) where: Base-Base interactions energy: -397.624 where: short stacking energy: -143.021 Base-Backbone interact. energy: 4.441 local terms energy: -191.583728 where: bonds (distance) C4'-P energy: -39.230 bonds (distance) P-C4' energy: -46.741 flat angles C4'-P-C4' energy: -33.872 flat angles P-C4'-P energy: -33.000 tors. eta vs tors. theta energy: -38.740 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 90 Temperature: 1.300000 Total energy: -689.937479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.937479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.737479 (E_RNA) where: Base-Base interactions energy: -376.181 where: short stacking energy: -142.319 Base-Backbone interact. energy: 5.016 local terms energy: -194.573224 where: bonds (distance) C4'-P energy: -40.278 bonds (distance) P-C4' energy: -47.943 flat angles C4'-P-C4' energy: -34.265 flat angles P-C4'-P energy: -32.874 tors. eta vs tors. theta energy: -39.213 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 90 Temperature: 1.350000 Total energy: -696.574499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.574499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.374499 (E_RNA) where: Base-Base interactions energy: -380.357 where: short stacking energy: -144.801 Base-Backbone interact. energy: 5.492 local terms energy: -197.509090 where: bonds (distance) C4'-P energy: -40.348 bonds (distance) P-C4' energy: -48.186 flat angles C4'-P-C4' energy: -34.415 flat angles P-C4'-P energy: -32.848 tors. eta vs tors. theta energy: -41.712 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 91 Temperature: 0.900000 Total energy: -716.847476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.847476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.647476 (E_RNA) where: Base-Base interactions energy: -395.726 where: short stacking energy: -154.118 Base-Backbone interact. energy: 3.729 local terms energy: -200.650437 where: bonds (distance) C4'-P energy: -38.349 bonds (distance) P-C4' energy: -47.259 flat angles C4'-P-C4' energy: -36.994 flat angles P-C4'-P energy: -35.017 tors. eta vs tors. theta energy: -43.032 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 91 Temperature: 0.950000 Total energy: -713.022355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.022355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.822355 (E_RNA) where: Base-Base interactions energy: -394.054 where: short stacking energy: -151.384 Base-Backbone interact. energy: 5.359 local terms energy: -200.127437 where: bonds (distance) C4'-P energy: -39.806 bonds (distance) P-C4' energy: -47.939 flat angles C4'-P-C4' energy: -35.938 flat angles P-C4'-P energy: -33.031 tors. eta vs tors. theta energy: -43.413 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 91 Temperature: 1.000000 Total energy: -714.709426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.709426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.509426 (E_RNA) where: Base-Base interactions energy: -395.267 where: short stacking energy: -147.337 Base-Backbone interact. energy: 4.950 local terms energy: -200.192072 where: bonds (distance) C4'-P energy: -39.433 bonds (distance) P-C4' energy: -47.481 flat angles C4'-P-C4' energy: -35.976 flat angles P-C4'-P energy: -34.920 tors. eta vs tors. theta energy: -42.382 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 91 Temperature: 1.050000 Total energy: -710.134123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.134123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.934123 (E_RNA) where: Base-Base interactions energy: -389.911 where: short stacking energy: -145.555 Base-Backbone interact. energy: 4.735 local terms energy: -200.758064 where: bonds (distance) C4'-P energy: -39.611 bonds (distance) P-C4' energy: -47.685 flat angles C4'-P-C4' energy: -36.607 flat angles P-C4'-P energy: -33.727 tors. eta vs tors. theta energy: -43.127 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 91 Temperature: 1.100000 Total energy: -718.731061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.731061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.531061 (E_RNA) where: Base-Base interactions energy: -400.752 where: short stacking energy: -139.657 Base-Backbone interact. energy: 5.290 local terms energy: -199.069027 where: bonds (distance) C4'-P energy: -40.456 bonds (distance) P-C4' energy: -47.685 flat angles C4'-P-C4' energy: -37.028 flat angles P-C4'-P energy: -34.275 tors. eta vs tors. theta energy: -39.625 Dist. restrs. and SS energy: -124.200 (S_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: 91 Temperature: 1.150000 Total energy: -712.836728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.836728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.636728 (E_RNA) where: Base-Base interactions energy: -396.951 where: short stacking energy: -154.410 Base-Backbone interact. energy: 5.355 local terms energy: -197.040669 where: bonds (distance) C4'-P energy: -39.769 bonds (distance) P-C4' energy: -47.946 flat angles C4'-P-C4' energy: -32.266 flat angles P-C4'-P energy: -34.122 tors. eta vs tors. theta energy: -42.938 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 91 Temperature: 1.200000 Total energy: -704.140795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.140795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.940795 (E_RNA) where: Base-Base interactions energy: -389.329 where: short stacking energy: -150.171 Base-Backbone interact. energy: 4.783 local terms energy: -195.395548 where: bonds (distance) C4'-P energy: -39.938 bonds (distance) P-C4' energy: -47.915 flat angles C4'-P-C4' energy: -33.704 flat angles P-C4'-P energy: -33.420 tors. eta vs tors. theta energy: -40.419 Dist. restrs. and SS energy: -124.200 (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: 6 ===================================== Write number: 91 Temperature: 1.250000 Total energy: -705.862299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.862299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.662299 (E_RNA) where: Base-Base interactions energy: -390.376 where: short stacking energy: -143.353 Base-Backbone interact. energy: 6.181 local terms energy: -197.466813 where: bonds (distance) C4'-P energy: -39.511 bonds (distance) P-C4' energy: -47.946 flat angles C4'-P-C4' energy: -36.141 flat angles P-C4'-P energy: -33.130 tors. eta vs tors. theta energy: -40.739 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 91 Temperature: 1.300000 Total energy: -701.253277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.253277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.053277 (E_RNA) where: Base-Base interactions energy: -386.871 where: short stacking energy: -144.206 Base-Backbone interact. energy: 5.231 local terms energy: -195.413809 where: bonds (distance) C4'-P energy: -39.583 bonds (distance) P-C4' energy: -47.943 flat angles C4'-P-C4' energy: -35.618 flat angles P-C4'-P energy: -32.249 tors. eta vs tors. theta energy: -40.021 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 91 Temperature: 1.350000 Total energy: -701.788422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.788422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.588422 (E_RNA) where: Base-Base interactions energy: -386.799 where: short stacking energy: -140.022 Base-Backbone interact. energy: 5.284 local terms energy: -196.073162 where: bonds (distance) C4'-P energy: -38.953 bonds (distance) P-C4' energy: -47.689 flat angles C4'-P-C4' energy: -36.119 flat angles P-C4'-P energy: -32.770 tors. eta vs tors. theta energy: -40.542 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 92 Temperature: 0.900000 Total energy: -716.006355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.006355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.806355 (E_RNA) where: Base-Base interactions energy: -400.057 where: short stacking energy: -154.600 Base-Backbone interact. energy: 5.378 local terms energy: -197.127248 where: bonds (distance) C4'-P energy: -38.395 bonds (distance) P-C4' energy: -47.492 flat angles C4'-P-C4' energy: -34.673 flat angles P-C4'-P energy: -33.935 tors. eta vs tors. theta energy: -42.633 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 92 Temperature: 0.950000 Total energy: -712.556144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.556144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.356144 (E_RNA) where: Base-Base interactions energy: -400.837 where: short stacking energy: -142.509 Base-Backbone interact. energy: 5.469 local terms energy: -192.988295 where: bonds (distance) C4'-P energy: -38.490 bonds (distance) P-C4' energy: -47.943 flat angles C4'-P-C4' energy: -35.793 flat angles P-C4'-P energy: -31.821 tors. eta vs tors. theta energy: -38.942 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 92 Temperature: 1.000000 Total energy: -713.249265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.249265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.049265 (E_RNA) where: Base-Base interactions energy: -394.483 where: short stacking energy: -147.984 Base-Backbone interact. energy: 5.365 local terms energy: -199.931075 where: bonds (distance) C4'-P energy: -39.930 bonds (distance) P-C4' energy: -47.263 flat angles C4'-P-C4' energy: -35.574 flat angles P-C4'-P energy: -32.771 tors. eta vs tors. theta energy: -44.392 Dist. restrs. and SS energy: -124.200 (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: 3 ===================================== Write number: 92 Temperature: 1.050000 Total energy: -714.010104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.010104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.810104 (E_RNA) where: Base-Base interactions energy: -394.593 where: short stacking energy: -153.126 Base-Backbone interact. energy: 5.020 local terms energy: -200.236865 where: bonds (distance) C4'-P energy: -39.106 bonds (distance) P-C4' energy: -48.179 flat angles C4'-P-C4' energy: -35.814 flat angles P-C4'-P energy: -33.750 tors. eta vs tors. theta energy: -43.387 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 92 Temperature: 1.100000 Total energy: -714.306770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.306770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.106770 (E_RNA) where: Base-Base interactions energy: -399.163 where: short stacking energy: -145.326 Base-Backbone interact. energy: 5.427 local terms energy: -196.370757 where: bonds (distance) C4'-P energy: -40.046 bonds (distance) P-C4' energy: -45.912 flat angles C4'-P-C4' energy: -36.711 flat angles P-C4'-P energy: -33.493 tors. eta vs tors. theta energy: -40.208 Dist. restrs. and SS energy: -124.200 (S_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: 92 Temperature: 1.150000 Total energy: -718.428904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.428904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.228904 (E_RNA) where: Base-Base interactions energy: -401.784 where: short stacking energy: -148.699 Base-Backbone interact. energy: 4.973 local terms energy: -197.417844 where: bonds (distance) C4'-P energy: -39.611 bonds (distance) P-C4' energy: -47.399 flat angles C4'-P-C4' energy: -34.914 flat angles P-C4'-P energy: -33.096 tors. eta vs tors. theta energy: -42.398 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 92 Temperature: 1.200000 Total energy: -707.973501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.973501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.773501 (E_RNA) where: Base-Base interactions energy: -394.983 where: short stacking energy: -152.631 Base-Backbone interact. energy: 4.911 local terms energy: -193.701404 where: bonds (distance) C4'-P energy: -38.633 bonds (distance) P-C4' energy: -47.943 flat angles C4'-P-C4' energy: -33.671 flat angles P-C4'-P energy: -32.740 tors. eta vs tors. theta energy: -40.714 Dist. restrs. and SS energy: -124.200 (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: 4 ===================================== Write number: 92 Temperature: 1.250000 Total energy: -710.144184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.144184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.944184 (E_RNA) where: Base-Base interactions energy: -395.305 where: short stacking energy: -148.116 Base-Backbone interact. energy: 5.288 local terms energy: -195.927375 where: bonds (distance) C4'-P energy: -38.456 bonds (distance) P-C4' energy: -47.499 flat angles C4'-P-C4' energy: -34.694 flat angles P-C4'-P energy: -34.296 tors. eta vs tors. theta energy: -40.982 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 92 Temperature: 1.300000 Total energy: -704.433138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.433138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.233138 (E_RNA) where: Base-Base interactions energy: -394.731 where: short stacking energy: -149.891 Base-Backbone interact. energy: 5.686 local terms energy: -191.188175 where: bonds (distance) C4'-P energy: -39.993 bonds (distance) P-C4' energy: -45.924 flat angles C4'-P-C4' energy: -35.762 flat angles P-C4'-P energy: -30.736 tors. eta vs tors. theta energy: -38.774 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 92 Temperature: 1.350000 Total energy: -709.917007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.917007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.717007 (E_RNA) where: Base-Base interactions energy: -395.190 where: short stacking energy: -152.520 Base-Backbone interact. energy: 5.603 local terms energy: -196.130357 where: bonds (distance) C4'-P energy: -38.874 bonds (distance) P-C4' energy: -46.790 flat angles C4'-P-C4' energy: -36.320 flat angles P-C4'-P energy: -32.371 tors. eta vs tors. theta energy: -41.774 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 93 Temperature: 0.900000 Total energy: -719.557610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.557610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.357610 (E_RNA) where: Base-Base interactions energy: -404.876 where: short stacking energy: -149.646 Base-Backbone interact. energy: 5.340 local terms energy: -195.822514 where: bonds (distance) C4'-P energy: -40.133 bonds (distance) P-C4' energy: -47.499 flat angles C4'-P-C4' energy: -35.172 flat angles P-C4'-P energy: -32.058 tors. eta vs tors. theta energy: -40.960 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 93 Temperature: 0.950000 Total energy: -711.045050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.045050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.845050 (E_RNA) where: Base-Base interactions energy: -393.237 where: short stacking energy: -146.673 Base-Backbone interact. energy: 5.440 local terms energy: -199.048240 where: bonds (distance) C4'-P energy: -39.459 bonds (distance) P-C4' energy: -47.943 flat angles C4'-P-C4' energy: -35.197 flat angles P-C4'-P energy: -33.057 tors. eta vs tors. theta energy: -43.393 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 93 Temperature: 1.000000 Total energy: -714.616268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.616268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.416268 (E_RNA) where: Base-Base interactions energy: -398.969 where: short stacking energy: -154.130 Base-Backbone interact. energy: 5.440 local terms energy: -196.887470 where: bonds (distance) C4'-P energy: -40.340 bonds (distance) P-C4' energy: -46.769 flat angles C4'-P-C4' energy: -34.933 flat angles P-C4'-P energy: -32.604 tors. eta vs tors. theta energy: -42.242 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 93 Temperature: 1.050000 Total energy: -713.243833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.243833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.043833 (E_RNA) where: Base-Base interactions energy: -399.582 where: short stacking energy: -147.819 Base-Backbone interact. energy: 5.070 local terms energy: -194.531983 where: bonds (distance) C4'-P energy: -38.426 bonds (distance) P-C4' energy: -47.238 flat angles C4'-P-C4' energy: -33.419 flat angles P-C4'-P energy: -32.185 tors. eta vs tors. theta energy: -43.264 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 93 Temperature: 1.100000 Total energy: -719.880405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.880405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.680405 (E_RNA) where: Base-Base interactions energy: -405.155 where: short stacking energy: -154.834 Base-Backbone interact. energy: 5.493 local terms energy: -196.018905 where: bonds (distance) C4'-P energy: -37.364 bonds (distance) P-C4' energy: -48.179 flat angles C4'-P-C4' energy: -35.011 flat angles P-C4'-P energy: -33.809 tors. eta vs tors. theta energy: -41.656 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 93 Temperature: 1.150000 Total energy: -702.809197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.809197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.609197 (E_RNA) where: Base-Base interactions energy: -388.759 where: short stacking energy: -147.498 Base-Backbone interact. energy: 5.270 local terms energy: -195.120892 where: bonds (distance) C4'-P energy: -39.106 bonds (distance) P-C4' energy: -47.428 flat angles C4'-P-C4' energy: -33.949 flat angles P-C4'-P energy: -33.195 tors. eta vs tors. theta energy: -41.444 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 93 Temperature: 1.200000 Total energy: -704.802538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.802538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.602538 (E_RNA) where: Base-Base interactions energy: -388.288 where: short stacking energy: -145.703 Base-Backbone interact. energy: 5.303 local terms energy: -197.617354 where: bonds (distance) C4'-P energy: -40.348 bonds (distance) P-C4' energy: -47.259 flat angles C4'-P-C4' energy: -34.307 flat angles P-C4'-P energy: -34.391 tors. eta vs tors. theta energy: -41.311 Dist. restrs. and SS energy: -124.200 (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: 93 Temperature: 1.250000 Total energy: -709.241585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.241585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.041585 (E_RNA) where: Base-Base interactions energy: -400.224 where: short stacking energy: -147.232 Base-Backbone interact. energy: 5.432 local terms energy: -190.248800 where: bonds (distance) C4'-P energy: -37.036 bonds (distance) P-C4' energy: -44.127 flat angles C4'-P-C4' energy: -34.174 flat angles P-C4'-P energy: -31.723 tors. eta vs tors. theta energy: -43.190 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 93 Temperature: 1.300000 Total energy: -705.941486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.941486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.741486 (E_RNA) where: Base-Base interactions energy: -389.534 where: short stacking energy: -152.362 Base-Backbone interact. energy: 4.946 local terms energy: -197.153330 where: bonds (distance) C4'-P energy: -37.951 bonds (distance) P-C4' energy: -46.090 flat angles C4'-P-C4' energy: -35.668 flat angles P-C4'-P energy: -34.068 tors. eta vs tors. theta energy: -43.376 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 93 Temperature: 1.350000 Total energy: -707.517094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.517094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.317094 (E_RNA) where: Base-Base interactions energy: -393.257 where: short stacking energy: -151.216 Base-Backbone interact. energy: 5.430 local terms energy: -195.490388 where: bonds (distance) C4'-P energy: -39.201 bonds (distance) P-C4' energy: -47.682 flat angles C4'-P-C4' energy: -33.211 flat angles P-C4'-P energy: -32.191 tors. eta vs tors. theta energy: -43.205 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 94 Temperature: 0.900000 Total energy: -717.288041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.288041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.088041 (E_RNA) where: Base-Base interactions energy: -397.569 where: short stacking energy: -155.229 Base-Backbone interact. energy: 4.394 local terms energy: -199.913076 where: bonds (distance) C4'-P energy: -39.645 bonds (distance) P-C4' energy: -47.027 flat angles C4'-P-C4' energy: -36.783 flat angles P-C4'-P energy: -33.530 tors. eta vs tors. theta energy: -42.929 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 94 Temperature: 0.950000 Total energy: -721.013097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.013097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.813097 (E_RNA) where: Base-Base interactions energy: -404.370 where: short stacking energy: -147.927 Base-Backbone interact. energy: 4.958 local terms energy: -197.401065 where: bonds (distance) C4'-P energy: -40.356 bonds (distance) P-C4' energy: -47.664 flat angles C4'-P-C4' energy: -34.314 flat angles P-C4'-P energy: -34.243 tors. eta vs tors. theta energy: -40.824 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 94 Temperature: 1.000000 Total energy: -713.696630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.696630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.496630 (E_RNA) where: Base-Base interactions energy: -398.994 where: short stacking energy: -152.152 Base-Backbone interact. energy: 5.389 local terms energy: -195.891670 where: bonds (distance) C4'-P energy: -38.287 bonds (distance) P-C4' energy: -47.943 flat angles C4'-P-C4' energy: -34.818 flat angles P-C4'-P energy: -31.207 tors. eta vs tors. theta energy: -43.636 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 94 Temperature: 1.050000 Total energy: -708.475514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.475514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.275514 (E_RNA) where: Base-Base interactions energy: -397.322 where: short stacking energy: -143.673 Base-Backbone interact. energy: 5.191 local terms energy: -192.144650 where: bonds (distance) C4'-P energy: -38.356 bonds (distance) P-C4' energy: -46.551 flat angles C4'-P-C4' energy: -35.225 flat angles P-C4'-P energy: -32.061 tors. eta vs tors. theta energy: -39.952 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 94 Temperature: 1.100000 Total energy: -706.508920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.508920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.308920 (E_RNA) where: Base-Base interactions energy: -391.009 where: short stacking energy: -143.217 Base-Backbone interact. energy: 5.312 local terms energy: -196.612550 where: bonds (distance) C4'-P energy: -40.232 bonds (distance) P-C4' energy: -47.005 flat angles C4'-P-C4' energy: -36.973 flat angles P-C4'-P energy: -32.343 tors. eta vs tors. theta energy: -40.059 Dist. restrs. and SS energy: -124.200 (S_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: 94 Temperature: 1.150000 Total energy: -705.442520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.442520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.242520 (E_RNA) where: Base-Base interactions energy: -390.333 where: short stacking energy: -145.857 Base-Backbone interact. energy: 5.345 local terms energy: -196.255007 where: bonds (distance) C4'-P energy: -39.343 bonds (distance) P-C4' energy: -47.943 flat angles C4'-P-C4' energy: -36.146 flat angles P-C4'-P energy: -33.860 tors. eta vs tors. theta energy: -38.963 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 94 Temperature: 1.200000 Total energy: -710.625317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.625317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.425317 (E_RNA) where: Base-Base interactions energy: -395.152 where: short stacking energy: -149.136 Base-Backbone interact. energy: 5.275 local terms energy: -196.548652 where: bonds (distance) C4'-P energy: -39.201 bonds (distance) P-C4' energy: -47.492 flat angles C4'-P-C4' energy: -33.783 flat angles P-C4'-P energy: -33.276 tors. eta vs tors. theta energy: -42.796 Dist. restrs. and SS energy: -124.200 (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: 94 Temperature: 1.250000 Total energy: -713.043517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.043517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.843517 (E_RNA) where: Base-Base interactions energy: -395.985 where: short stacking energy: -154.124 Base-Backbone interact. energy: 5.361 local terms energy: -198.219218 where: bonds (distance) C4'-P energy: -39.181 bonds (distance) P-C4' energy: -48.176 flat angles C4'-P-C4' energy: -36.653 flat angles P-C4'-P energy: -30.922 tors. eta vs tors. theta energy: -43.287 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 94 Temperature: 1.300000 Total energy: -696.900456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.900456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.700456 (E_RNA) where: Base-Base interactions energy: -383.753 where: short stacking energy: -142.712 Base-Backbone interact. energy: 5.167 local terms energy: -194.114444 where: bonds (distance) C4'-P energy: -38.067 bonds (distance) P-C4' energy: -47.449 flat angles C4'-P-C4' energy: -36.938 flat angles P-C4'-P energy: -32.643 tors. eta vs tors. theta energy: -39.018 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 94 Temperature: 1.350000 Total energy: -693.809374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.809374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.609374 (E_RNA) where: Base-Base interactions energy: -387.510 where: short stacking energy: -150.241 Base-Backbone interact. energy: 5.692 local terms energy: -187.791083 where: bonds (distance) C4'-P energy: -36.054 bonds (distance) P-C4' energy: -44.266 flat angles C4'-P-C4' energy: -33.742 flat angles P-C4'-P energy: -31.748 tors. eta vs tors. theta energy: -41.981 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 95 Temperature: 0.900000 Total energy: -717.809579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.809579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.609579 (E_RNA) where: Base-Base interactions energy: -401.118 where: short stacking energy: -155.279 Base-Backbone interact. energy: 5.319 local terms energy: -197.811252 where: bonds (distance) C4'-P energy: -39.769 bonds (distance) P-C4' energy: -48.176 flat angles C4'-P-C4' energy: -37.201 flat angles P-C4'-P energy: -30.635 tors. eta vs tors. theta energy: -42.031 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 95 Temperature: 0.950000 Total energy: -714.429973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.429973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.229973 (E_RNA) where: Base-Base interactions energy: -398.509 where: short stacking energy: -147.103 Base-Backbone interact. energy: 5.273 local terms energy: -196.994580 where: bonds (distance) C4'-P energy: -39.359 bonds (distance) P-C4' energy: -47.946 flat angles C4'-P-C4' energy: -34.562 flat angles P-C4'-P energy: -32.147 tors. eta vs tors. theta energy: -42.980 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 95 Temperature: 1.000000 Total energy: -709.709491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.709491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.509491 (E_RNA) where: Base-Base interactions energy: -396.145 where: short stacking energy: -150.508 Base-Backbone interact. energy: 5.385 local terms energy: -194.749049 where: bonds (distance) C4'-P energy: -40.046 bonds (distance) P-C4' energy: -47.496 flat angles C4'-P-C4' energy: -34.372 flat angles P-C4'-P energy: -32.401 tors. eta vs tors. theta energy: -40.434 Dist. restrs. and SS energy: -124.200 (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: 6 ===================================== Write number: 95 Temperature: 1.050000 Total energy: -712.389854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.389854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.189854 (E_RNA) where: Base-Base interactions energy: -393.994 where: short stacking energy: -149.225 Base-Backbone interact. energy: 5.304 local terms energy: -199.499901 where: bonds (distance) C4'-P energy: -39.806 bonds (distance) P-C4' energy: -47.943 flat angles C4'-P-C4' energy: -36.514 flat angles P-C4'-P energy: -33.664 tors. eta vs tors. theta energy: -41.573 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 95 Temperature: 1.100000 Total energy: -706.210248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.210248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.010248 (E_RNA) where: Base-Base interactions energy: -391.759 where: short stacking energy: -153.366 Base-Backbone interact. energy: 5.131 local terms energy: -195.382431 where: bonds (distance) C4'-P energy: -39.814 bonds (distance) P-C4' energy: -47.682 flat angles C4'-P-C4' energy: -35.791 flat angles P-C4'-P energy: -30.690 tors. eta vs tors. theta energy: -41.405 Dist. restrs. and SS energy: -124.200 (S_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: 95 Temperature: 1.150000 Total energy: -704.941012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.941012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.741012 (E_RNA) where: Base-Base interactions energy: -389.598 where: short stacking energy: -150.915 Base-Backbone interact. energy: 5.228 local terms energy: -196.370646 where: bonds (distance) C4'-P energy: -38.626 bonds (distance) P-C4' energy: -47.707 flat angles C4'-P-C4' energy: -35.934 flat angles P-C4'-P energy: -33.443 tors. eta vs tors. theta energy: -40.661 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 95 Temperature: 1.200000 Total energy: -699.111457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.111457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.911457 (E_RNA) where: Base-Base interactions energy: -387.506 where: short stacking energy: -144.242 Base-Backbone interact. energy: 5.234 local terms energy: -192.638938 where: bonds (distance) C4'-P energy: -38.477 bonds (distance) P-C4' energy: -45.670 flat angles C4'-P-C4' energy: -36.557 flat angles P-C4'-P energy: -33.044 tors. eta vs tors. theta energy: -38.891 Dist. restrs. and SS energy: -124.200 (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: 1 ===================================== Write number: 95 Temperature: 1.250000 Total energy: -707.374451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.374451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.174451 (E_RNA) where: Base-Base interactions energy: -397.214 where: short stacking energy: -145.424 Base-Backbone interact. energy: 5.412 local terms energy: -191.372074 where: bonds (distance) C4'-P energy: -37.115 bonds (distance) P-C4' energy: -44.587 flat angles C4'-P-C4' energy: -36.799 flat angles P-C4'-P energy: -32.704 tors. eta vs tors. theta energy: -40.167 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 95 Temperature: 1.300000 Total energy: -711.424709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.424709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.224709 (E_RNA) where: Base-Base interactions energy: -394.819 where: short stacking energy: -145.913 Base-Backbone interact. energy: 5.343 local terms energy: -197.748794 where: bonds (distance) C4'-P energy: -39.503 bonds (distance) P-C4' energy: -47.238 flat angles C4'-P-C4' energy: -35.931 flat angles P-C4'-P energy: -31.448 tors. eta vs tors. theta energy: -43.629 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 95 Temperature: 1.350000 Total energy: -704.934939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.934939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.734939 (E_RNA) where: Base-Base interactions energy: -393.951 where: short stacking energy: -150.722 Base-Backbone interact. energy: 5.401 local terms energy: -192.185157 where: bonds (distance) C4'-P energy: -39.139 bonds (distance) P-C4' energy: -48.179 flat angles C4'-P-C4' energy: -34.510 flat angles P-C4'-P energy: -29.965 tors. eta vs tors. theta energy: -40.392 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 96 Temperature: 0.900000 Total energy: -717.122270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.122270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.922270 (E_RNA) where: Base-Base interactions energy: -397.041 where: short stacking energy: -154.494 Base-Backbone interact. energy: 3.517 local terms energy: -199.398476 where: bonds (distance) C4'-P energy: -39.529 bonds (distance) P-C4' energy: -48.172 flat angles C4'-P-C4' energy: -35.379 flat angles P-C4'-P energy: -33.554 tors. eta vs tors. theta energy: -42.764 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 96 Temperature: 0.950000 Total energy: -712.278396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.278396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.078396 (E_RNA) where: Base-Base interactions energy: -394.162 where: short stacking energy: -154.140 Base-Backbone interact. energy: 5.271 local terms energy: -199.186925 where: bonds (distance) C4'-P energy: -40.249 bonds (distance) P-C4' energy: -47.918 flat angles C4'-P-C4' energy: -35.133 flat angles P-C4'-P energy: -32.538 tors. eta vs tors. theta energy: -43.349 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 96 Temperature: 1.000000 Total energy: -715.957810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.957810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.757810 (E_RNA) where: Base-Base interactions energy: -400.047 where: short stacking energy: -148.878 Base-Backbone interact. energy: 5.854 local terms energy: -197.564604 where: bonds (distance) C4'-P energy: -38.100 bonds (distance) P-C4' energy: -46.910 flat angles C4'-P-C4' energy: -35.884 flat angles P-C4'-P energy: -33.959 tors. eta vs tors. theta energy: -42.712 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 96 Temperature: 1.050000 Total energy: -711.470060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.470060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.270060 (E_RNA) where: Base-Base interactions energy: -392.314 where: short stacking energy: -151.855 Base-Backbone interact. energy: 5.315 local terms energy: -200.271857 where: bonds (distance) C4'-P energy: -39.645 bonds (distance) P-C4' energy: -47.918 flat angles C4'-P-C4' energy: -34.574 flat angles P-C4'-P energy: -34.394 tors. eta vs tors. theta energy: -43.741 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 96 Temperature: 1.100000 Total energy: -709.731519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.731519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.531519 (E_RNA) where: Base-Base interactions energy: -395.052 where: short stacking energy: -152.209 Base-Backbone interact. energy: 5.194 local terms energy: -195.673058 where: bonds (distance) C4'-P energy: -38.249 bonds (distance) P-C4' energy: -47.431 flat angles C4'-P-C4' energy: -33.825 flat angles P-C4'-P energy: -33.748 tors. eta vs tors. theta energy: -42.420 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 96 Temperature: 1.150000 Total energy: -707.776185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.776185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.576185 (E_RNA) where: Base-Base interactions energy: -390.463 where: short stacking energy: -153.869 Base-Backbone interact. energy: 5.399 local terms energy: -198.512459 where: bonds (distance) C4'-P energy: -40.278 bonds (distance) P-C4' energy: -48.182 flat angles C4'-P-C4' energy: -34.083 flat angles P-C4'-P energy: -33.069 tors. eta vs tors. theta energy: -42.901 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 96 Temperature: 1.200000 Total energy: -710.453048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.453048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.253048 (E_RNA) where: Base-Base interactions energy: -394.545 where: short stacking energy: -151.218 Base-Backbone interact. energy: 5.400 local terms energy: -197.108404 where: bonds (distance) C4'-P energy: -39.938 bonds (distance) P-C4' energy: -47.002 flat angles C4'-P-C4' energy: -35.777 flat angles P-C4'-P energy: -32.313 tors. eta vs tors. theta energy: -42.079 Dist. restrs. and SS energy: -124.200 (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: 3 ===================================== Write number: 96 Temperature: 1.250000 Total energy: -706.409480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.409480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.209480 (E_RNA) where: Base-Base interactions energy: -391.519 where: short stacking energy: -148.347 Base-Backbone interact. energy: 4.571 local terms energy: -195.261919 where: bonds (distance) C4'-P energy: -40.162 bonds (distance) P-C4' energy: -46.998 flat angles C4'-P-C4' energy: -32.614 flat angles P-C4'-P energy: -33.345 tors. eta vs tors. theta energy: -42.142 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 96 Temperature: 1.300000 Total energy: -705.512534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.512534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.312534 (E_RNA) where: Base-Base interactions energy: -390.382 where: short stacking energy: -144.458 Base-Backbone interact. energy: 5.221 local terms energy: -196.151100 where: bonds (distance) C4'-P energy: -39.574 bonds (distance) P-C4' energy: -47.489 flat angles C4'-P-C4' energy: -33.914 flat angles P-C4'-P energy: -33.784 tors. eta vs tors. theta energy: -41.390 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 96 Temperature: 1.350000 Total energy: -702.823741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.823741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.623741 (E_RNA) where: Base-Base interactions energy: -390.589 where: short stacking energy: -149.808 Base-Backbone interact. energy: 5.303 local terms energy: -193.338044 where: bonds (distance) C4'-P energy: -36.813 bonds (distance) P-C4' energy: -47.685 flat angles C4'-P-C4' energy: -35.344 flat angles P-C4'-P energy: -30.963 tors. eta vs tors. theta energy: -42.533 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 97 Temperature: 0.900000 Total energy: -717.135303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.135303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.935303 (E_RNA) where: Base-Base interactions energy: -399.346 where: short stacking energy: -155.664 Base-Backbone interact. energy: 5.352 local terms energy: -198.940827 where: bonds (distance) C4'-P energy: -39.289 bonds (distance) P-C4' energy: -47.925 flat angles C4'-P-C4' energy: -36.600 flat angles P-C4'-P energy: -32.654 tors. eta vs tors. theta energy: -42.473 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 97 Temperature: 0.950000 Total energy: -716.552967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.552967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.352967 (E_RNA) where: Base-Base interactions energy: -399.304 where: short stacking energy: -148.680 Base-Backbone interact. energy: 5.307 local terms energy: -198.356674 where: bonds (distance) C4'-P energy: -39.591 bonds (distance) P-C4' energy: -47.710 flat angles C4'-P-C4' energy: -36.321 flat angles P-C4'-P energy: -32.456 tors. eta vs tors. theta energy: -42.279 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 97 Temperature: 1.000000 Total energy: -716.487205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.487205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.287205 (E_RNA) where: Base-Base interactions energy: -397.876 where: short stacking energy: -154.618 Base-Backbone interact. energy: 5.318 local terms energy: -199.729252 where: bonds (distance) C4'-P energy: -40.071 bonds (distance) P-C4' energy: -47.235 flat angles C4'-P-C4' energy: -35.563 flat angles P-C4'-P energy: -33.780 tors. eta vs tors. theta energy: -43.081 Dist. restrs. and SS energy: -124.200 (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: 7 ===================================== Write number: 97 Temperature: 1.050000 Total energy: -716.086264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.086264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.886264 (E_RNA) where: Base-Base interactions energy: -396.216 where: short stacking energy: -153.675 Base-Backbone interact. energy: 4.535 local terms energy: -200.205711 where: bonds (distance) C4'-P energy: -37.677 bonds (distance) P-C4' energy: -47.452 flat angles C4'-P-C4' energy: -37.008 flat angles P-C4'-P energy: -34.875 tors. eta vs tors. theta energy: -43.194 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 97 Temperature: 1.100000 Total energy: -714.993785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.993785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.793785 (E_RNA) where: Base-Base interactions energy: -392.334 where: short stacking energy: -153.382 Base-Backbone interact. energy: 2.238 local terms energy: -200.697661 where: bonds (distance) C4'-P energy: -40.596 bonds (distance) P-C4' energy: -48.179 flat angles C4'-P-C4' energy: -36.018 flat angles P-C4'-P energy: -33.903 tors. eta vs tors. theta energy: -42.001 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 97 Temperature: 1.150000 Total energy: -716.697429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.697429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.497429 (E_RNA) where: Base-Base interactions energy: -397.169 where: short stacking energy: -153.132 Base-Backbone interact. energy: 5.345 local terms energy: -200.673203 where: bonds (distance) C4'-P energy: -40.464 bonds (distance) P-C4' energy: -47.256 flat angles C4'-P-C4' energy: -35.464 flat angles P-C4'-P energy: -34.266 tors. eta vs tors. theta energy: -43.223 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 97 Temperature: 1.200000 Total energy: -709.005082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.005082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.805082 (E_RNA) where: Base-Base interactions energy: -395.716 where: short stacking energy: -151.539 Base-Backbone interact. energy: 5.246 local terms energy: -194.334996 where: bonds (distance) C4'-P energy: -39.752 bonds (distance) P-C4' energy: -46.185 flat angles C4'-P-C4' energy: -35.869 flat angles P-C4'-P energy: -31.886 tors. eta vs tors. theta energy: -40.643 Dist. restrs. and SS energy: -124.200 (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: 4 ===================================== Write number: 97 Temperature: 1.250000 Total energy: -709.058435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.058435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.858435 (E_RNA) where: Base-Base interactions energy: -396.807 where: short stacking energy: -144.951 Base-Backbone interact. energy: 5.779 local terms energy: -193.831219 where: bonds (distance) C4'-P energy: -38.067 bonds (distance) P-C4' energy: -46.403 flat angles C4'-P-C4' energy: -34.019 flat angles P-C4'-P energy: -32.616 tors. eta vs tors. theta energy: -42.725 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 97 Temperature: 1.300000 Total energy: -701.476568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.476568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.276568 (E_RNA) where: Base-Base interactions energy: -384.868 where: short stacking energy: -145.557 Base-Backbone interact. energy: 5.192 local terms energy: -197.600852 where: bonds (distance) C4'-P energy: -37.509 bonds (distance) P-C4' energy: -48.176 flat angles C4'-P-C4' energy: -34.933 flat angles P-C4'-P energy: -34.143 tors. eta vs tors. theta energy: -42.841 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 97 Temperature: 1.350000 Total energy: -703.712506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.712506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.512506 (E_RNA) where: Base-Base interactions energy: -390.760 where: short stacking energy: -143.890 Base-Backbone interact. energy: 5.401 local terms energy: -194.153702 where: bonds (distance) C4'-P energy: -37.463 bonds (distance) P-C4' energy: -47.946 flat angles C4'-P-C4' energy: -34.580 flat angles P-C4'-P energy: -33.584 tors. eta vs tors. theta energy: -40.580 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 98 Temperature: 0.900000 Total energy: -716.873569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.873569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.673569 (E_RNA) where: Base-Base interactions energy: -398.063 where: short stacking energy: -152.388 Base-Backbone interact. energy: 5.318 local terms energy: -199.928446 where: bonds (distance) C4'-P energy: -39.769 bonds (distance) P-C4' energy: -47.921 flat angles C4'-P-C4' energy: -35.910 flat angles P-C4'-P energy: -32.725 tors. eta vs tors. theta energy: -43.604 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 98 Temperature: 0.950000 Total energy: -716.880248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.880248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.680248 (E_RNA) where: Base-Base interactions energy: -399.614 where: short stacking energy: -149.145 Base-Backbone interact. energy: 5.338 local terms energy: -198.404688 where: bonds (distance) C4'-P energy: -39.537 bonds (distance) P-C4' energy: -47.939 flat angles C4'-P-C4' energy: -35.759 flat angles P-C4'-P energy: -33.137 tors. eta vs tors. theta energy: -42.032 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 98 Temperature: 1.000000 Total energy: -716.068120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.068120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.868120 (E_RNA) where: Base-Base interactions energy: -398.150 where: short stacking energy: -153.914 Base-Backbone interact. energy: 5.371 local terms energy: -199.089162 where: bonds (distance) C4'-P energy: -39.814 bonds (distance) P-C4' energy: -47.915 flat angles C4'-P-C4' energy: -36.420 flat angles P-C4'-P energy: -32.329 tors. eta vs tors. theta energy: -42.612 Dist. restrs. and SS energy: -124.200 (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: 7 ===================================== Write number: 98 Temperature: 1.050000 Total energy: -715.516706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.516706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.316706 (E_RNA) where: Base-Base interactions energy: -397.722 where: short stacking energy: -155.042 Base-Backbone interact. energy: 5.393 local terms energy: -198.987795 where: bonds (distance) C4'-P energy: -39.823 bonds (distance) P-C4' energy: -47.946 flat angles C4'-P-C4' energy: -36.010 flat angles P-C4'-P energy: -32.560 tors. eta vs tors. theta energy: -42.649 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 98 Temperature: 1.100000 Total energy: -710.163734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.163734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.963734 (E_RNA) where: Base-Base interactions energy: -394.957 where: short stacking energy: -152.803 Base-Backbone interact. energy: 4.795 local terms energy: -195.802026 where: bonds (distance) C4'-P energy: -39.139 bonds (distance) P-C4' energy: -47.685 flat angles C4'-P-C4' energy: -33.059 flat angles P-C4'-P energy: -34.632 tors. eta vs tors. theta energy: -41.286 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 98 Temperature: 1.150000 Total energy: -699.378318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.378318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.178318 (E_RNA) where: Base-Base interactions energy: -381.284 where: short stacking energy: -148.363 Base-Backbone interact. energy: 5.316 local terms energy: -199.210413 where: bonds (distance) C4'-P energy: -40.348 bonds (distance) P-C4' energy: -47.266 flat angles C4'-P-C4' energy: -36.824 flat angles P-C4'-P energy: -33.329 tors. eta vs tors. theta energy: -41.443 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 98 Temperature: 1.200000 Total energy: -705.206832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.206832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.006832 (E_RNA) where: Base-Base interactions energy: -392.673 where: short stacking energy: -151.543 Base-Backbone interact. energy: 5.232 local terms energy: -193.564894 where: bonds (distance) C4'-P energy: -38.630 bonds (distance) P-C4' energy: -47.259 flat angles C4'-P-C4' energy: -34.156 flat angles P-C4'-P energy: -30.790 tors. eta vs tors. theta energy: -42.729 Dist. restrs. and SS energy: -124.200 (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: 10 ===================================== Write number: 98 Temperature: 1.250000 Total energy: -704.512160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.512160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.312160 (E_RNA) where: Base-Base interactions energy: -390.821 where: short stacking energy: -152.887 Base-Backbone interact. energy: 5.060 local terms energy: -194.551640 where: bonds (distance) C4'-P energy: -39.938 bonds (distance) P-C4' energy: -46.192 flat angles C4'-P-C4' energy: -34.163 flat angles P-C4'-P energy: -31.720 tors. eta vs tors. theta energy: -42.538 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 98 Temperature: 1.300000 Total energy: -696.050710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.050710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.850710 (E_RNA) where: Base-Base interactions energy: -384.219 where: short stacking energy: -146.205 Base-Backbone interact. energy: 5.588 local terms energy: -193.219258 where: bonds (distance) C4'-P energy: -37.479 bonds (distance) P-C4' energy: -47.918 flat angles C4'-P-C4' energy: -35.245 flat angles P-C4'-P energy: -33.094 tors. eta vs tors. theta energy: -39.483 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 98 Temperature: 1.350000 Total energy: -699.314087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.314087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.114087 (E_RNA) where: Base-Base interactions energy: -384.082 where: short stacking energy: -146.308 Base-Backbone interact. energy: 5.301 local terms energy: -196.333034 where: bonds (distance) C4'-P energy: -39.653 bonds (distance) P-C4' energy: -46.185 flat angles C4'-P-C4' energy: -34.140 flat angles P-C4'-P energy: -32.677 tors. eta vs tors. theta energy: -43.678 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 99 Temperature: 0.900000 Total energy: -716.076090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.076090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.876090 (E_RNA) where: Base-Base interactions energy: -399.442 where: short stacking energy: -155.195 Base-Backbone interact. energy: 5.416 local terms energy: -197.849934 where: bonds (distance) C4'-P energy: -37.873 bonds (distance) P-C4' energy: -47.660 flat angles C4'-P-C4' energy: -36.464 flat angles P-C4'-P energy: -32.527 tors. eta vs tors. theta energy: -43.326 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 99 Temperature: 0.950000 Total energy: -716.832563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.832563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.632563 (E_RNA) where: Base-Base interactions energy: -401.314 where: short stacking energy: -152.633 Base-Backbone interact. energy: 5.354 local terms energy: -196.673003 where: bonds (distance) C4'-P energy: -37.707 bonds (distance) P-C4' energy: -46.809 flat angles C4'-P-C4' energy: -35.672 flat angles P-C4'-P energy: -33.246 tors. eta vs tors. theta energy: -43.239 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 99 Temperature: 1.000000 Total energy: -710.223897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.223897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.023897 (E_RNA) where: Base-Base interactions energy: -390.987 where: short stacking energy: -146.900 Base-Backbone interact. energy: 4.669 local terms energy: -199.705943 where: bonds (distance) C4'-P energy: -39.325 bonds (distance) P-C4' energy: -47.918 flat angles C4'-P-C4' energy: -36.342 flat angles P-C4'-P energy: -34.511 tors. eta vs tors. theta energy: -41.610 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 99 Temperature: 1.050000 Total energy: -712.946073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.946073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.746073 (E_RNA) where: Base-Base interactions energy: -397.445 where: short stacking energy: -153.293 Base-Backbone interact. energy: 5.319 local terms energy: -196.620222 where: bonds (distance) C4'-P energy: -39.495 bonds (distance) P-C4' energy: -47.235 flat angles C4'-P-C4' energy: -36.217 flat angles P-C4'-P energy: -32.430 tors. eta vs tors. theta energy: -41.245 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 99 Temperature: 1.100000 Total energy: -712.726956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.726956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.526956 (E_RNA) where: Base-Base interactions energy: -396.640 where: short stacking energy: -153.472 Base-Backbone interact. energy: 5.306 local terms energy: -197.192863 where: bonds (distance) C4'-P energy: -39.831 bonds (distance) P-C4' energy: -45.462 flat angles C4'-P-C4' energy: -34.947 flat angles P-C4'-P energy: -34.053 tors. eta vs tors. theta energy: -42.901 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 99 Temperature: 1.150000 Total energy: -713.518142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.518142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.318142 (E_RNA) where: Base-Base interactions energy: -394.159 where: short stacking energy: -149.625 Base-Backbone interact. energy: 5.292 local terms energy: -200.451154 where: bonds (distance) C4'-P energy: -40.124 bonds (distance) P-C4' energy: -48.179 flat angles C4'-P-C4' energy: -36.111 flat angles P-C4'-P energy: -33.424 tors. eta vs tors. theta energy: -42.612 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 99 Temperature: 1.200000 Total energy: -712.427481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.427481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.227481 (E_RNA) where: Base-Base interactions energy: -396.955 where: short stacking energy: -145.061 Base-Backbone interact. energy: 5.296 local terms energy: -196.567852 where: bonds (distance) C4'-P energy: -39.247 bonds (distance) P-C4' energy: -46.385 flat angles C4'-P-C4' energy: -36.839 flat angles P-C4'-P energy: -33.521 tors. eta vs tors. theta energy: -40.576 Dist. restrs. and SS energy: -124.200 (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: 99 Temperature: 1.250000 Total energy: -710.406881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.406881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.206881 (E_RNA) where: Base-Base interactions energy: -393.971 where: short stacking energy: -148.958 Base-Backbone interact. energy: 5.310 local terms energy: -197.545919 where: bonds (distance) C4'-P energy: -39.591 bonds (distance) P-C4' energy: -47.918 flat angles C4'-P-C4' energy: -36.967 flat angles P-C4'-P energy: -31.096 tors. eta vs tors. theta energy: -41.974 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 99 Temperature: 1.300000 Total energy: -708.784879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.784879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.584879 (E_RNA) where: Base-Base interactions energy: -394.823 where: short stacking energy: -147.496 Base-Backbone interact. energy: 5.377 local terms energy: -195.139347 where: bonds (distance) C4'-P energy: -39.984 bonds (distance) P-C4' energy: -47.002 flat angles C4'-P-C4' energy: -33.626 flat angles P-C4'-P energy: -31.504 tors. eta vs tors. theta energy: -43.024 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 99 Temperature: 1.350000 Total energy: -699.979805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.979805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.779805 (E_RNA) where: Base-Base interactions energy: -388.173 where: short stacking energy: -146.232 Base-Backbone interact. energy: 6.028 local terms energy: -193.634838 where: bonds (distance) C4'-P energy: -39.823 bonds (distance) P-C4' energy: -44.490 flat angles C4'-P-C4' energy: -34.950 flat angles P-C4'-P energy: -34.009 tors. eta vs tors. theta energy: -40.363 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 100 Temperature: 0.900000 Total energy: -717.655747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.655747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.455747 (E_RNA) where: Base-Base interactions energy: -400.212 where: short stacking energy: -154.344 Base-Backbone interact. energy: 5.264 local terms energy: -198.507281 where: bonds (distance) C4'-P energy: -40.472 bonds (distance) P-C4' energy: -47.953 flat angles C4'-P-C4' energy: -35.949 flat angles P-C4'-P energy: -31.982 tors. eta vs tors. theta energy: -42.151 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 100 Temperature: 0.950000 Total energy: -718.206835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.206835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.006835 (E_RNA) where: Base-Base interactions energy: -396.982 where: short stacking energy: -154.702 Base-Backbone interact. energy: 5.352 local terms energy: -202.376647 where: bonds (distance) C4'-P energy: -40.356 bonds (distance) P-C4' energy: -48.172 flat angles C4'-P-C4' energy: -36.483 flat angles P-C4'-P energy: -34.079 tors. eta vs tors. theta energy: -43.286 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 100 Temperature: 1.000000 Total energy: -714.651903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.651903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.451903 (E_RNA) where: Base-Base interactions energy: -394.455 where: short stacking energy: -148.751 Base-Backbone interact. energy: 5.281 local terms energy: -201.278745 where: bonds (distance) C4'-P energy: -40.170 bonds (distance) P-C4' energy: -47.946 flat angles C4'-P-C4' energy: -36.757 flat angles P-C4'-P energy: -33.202 tors. eta vs tors. theta energy: -43.203 Dist. restrs. and SS energy: -124.200 (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: 6 ===================================== Write number: 100 Temperature: 1.050000 Total energy: -712.007874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.007874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.807874 (E_RNA) where: Base-Base interactions energy: -393.814 where: short stacking energy: -147.337 Base-Backbone interact. energy: 4.887 local terms energy: -198.881331 where: bonds (distance) C4'-P energy: -38.464 bonds (distance) P-C4' energy: -48.176 flat angles C4'-P-C4' energy: -35.210 flat angles P-C4'-P energy: -32.249 tors. eta vs tors. theta energy: -44.783 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 100 Temperature: 1.100000 Total energy: -712.569436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.569436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.369436 (E_RNA) where: Base-Base interactions energy: -395.128 where: short stacking energy: -154.626 Base-Backbone interact. energy: 5.056 local terms energy: -198.297464 where: bonds (distance) C4'-P energy: -37.773 bonds (distance) P-C4' energy: -47.238 flat angles C4'-P-C4' energy: -35.882 flat angles P-C4'-P energy: -35.146 tors. eta vs tors. theta energy: -42.258 Dist. restrs. and SS energy: -124.200 (S_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: 100 Temperature: 1.150000 Total energy: -704.445119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.445119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.245119 (E_RNA) where: Base-Base interactions energy: -385.724 where: short stacking energy: -149.575 Base-Backbone interact. energy: 5.267 local terms energy: -199.788494 where: bonds (distance) C4'-P energy: -40.124 bonds (distance) P-C4' energy: -47.915 flat angles C4'-P-C4' energy: -35.796 flat angles P-C4'-P energy: -35.233 tors. eta vs tors. theta energy: -40.720 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 100 Temperature: 1.200000 Total energy: -705.656288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.656288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.456288 (E_RNA) where: Base-Base interactions energy: -388.029 where: short stacking energy: -144.868 Base-Backbone interact. energy: 5.322 local terms energy: -198.748942 where: bonds (distance) C4'-P energy: -40.294 bonds (distance) P-C4' energy: -45.924 flat angles C4'-P-C4' energy: -36.364 flat angles P-C4'-P energy: -33.130 tors. eta vs tors. theta energy: -43.036 Dist. restrs. and SS energy: -124.200 (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: 1 ===================================== Write number: 100 Temperature: 1.250000 Total energy: -703.990651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.990651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.790651 (E_RNA) where: Base-Base interactions energy: -392.737 where: short stacking energy: -148.413 Base-Backbone interact. energy: 5.375 local terms energy: -192.428760 where: bonds (distance) C4'-P energy: -38.837 bonds (distance) P-C4' energy: -45.505 flat angles C4'-P-C4' energy: -33.767 flat angles P-C4'-P energy: -29.955 tors. eta vs tors. theta energy: -44.365 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 100 Temperature: 1.300000 Total energy: -707.644778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.644778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.444778 (E_RNA) where: Base-Base interactions energy: -392.083 where: short stacking energy: -151.873 Base-Backbone interact. energy: 4.951 local terms energy: -196.312639 where: bonds (distance) C4'-P energy: -38.125 bonds (distance) P-C4' energy: -46.998 flat angles C4'-P-C4' energy: -35.302 flat angles P-C4'-P energy: -32.820 tors. eta vs tors. theta energy: -43.067 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 100 Temperature: 1.350000 Total energy: -690.447236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.447236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.247236 (E_RNA) where: Base-Base interactions energy: -376.427 where: short stacking energy: -143.505 Base-Backbone interact. energy: 5.181 local terms energy: -195.001153 where: bonds (distance) C4'-P energy: -40.054 bonds (distance) P-C4' energy: -47.707 flat angles C4'-P-C4' energy: -36.684 flat angles P-C4'-P energy: -34.176 tors. eta vs tors. theta energy: -36.380 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 101 Temperature: 0.900000 Total energy: -717.505834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.505834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.305834 (E_RNA) where: Base-Base interactions energy: -396.452 where: short stacking energy: -153.771 Base-Backbone interact. energy: 3.109 local terms energy: -199.963055 where: bonds (distance) C4'-P energy: -39.288 bonds (distance) P-C4' energy: -47.241 flat angles C4'-P-C4' energy: -36.694 flat angles P-C4'-P energy: -33.826 tors. eta vs tors. theta energy: -42.915 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 101 Temperature: 0.950000 Total energy: -711.930636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.930636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.730636 (E_RNA) where: Base-Base interactions energy: -394.474 where: short stacking energy: -146.238 Base-Backbone interact. energy: 4.891 local terms energy: -198.147692 where: bonds (distance) C4'-P energy: -40.179 bonds (distance) P-C4' energy: -47.023 flat angles C4'-P-C4' energy: -37.000 flat angles P-C4'-P energy: -32.241 tors. eta vs tors. theta energy: -41.705 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 101 Temperature: 1.000000 Total energy: -714.376281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.376281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.176281 (E_RNA) where: Base-Base interactions energy: -391.894 where: short stacking energy: -152.640 Base-Backbone interact. energy: 3.586 local terms energy: -201.868726 where: bonds (distance) C4'-P energy: -39.475 bonds (distance) P-C4' energy: -47.492 flat angles C4'-P-C4' energy: -36.540 flat angles P-C4'-P energy: -34.952 tors. eta vs tors. theta energy: -43.410 Dist. restrs. and SS energy: -124.200 (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: 4 ===================================== Write number: 101 Temperature: 1.050000 Total energy: -708.186265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.186265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.986265 (E_RNA) where: Base-Base interactions energy: -393.967 where: short stacking energy: -150.182 Base-Backbone interact. energy: 5.547 local terms energy: -195.566032 where: bonds (distance) C4'-P energy: -39.049 bonds (distance) P-C4' energy: -47.943 flat angles C4'-P-C4' energy: -36.018 flat angles P-C4'-P energy: -32.722 tors. eta vs tors. theta energy: -39.834 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 101 Temperature: 1.100000 Total energy: -711.182829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.182829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.982829 (E_RNA) where: Base-Base interactions energy: -394.569 where: short stacking energy: -148.709 Base-Backbone interact. energy: 5.870 local terms energy: -198.283684 where: bonds (distance) C4'-P energy: -38.792 bonds (distance) P-C4' energy: -47.259 flat angles C4'-P-C4' energy: -35.339 flat angles P-C4'-P energy: -33.985 tors. eta vs tors. theta energy: -42.909 Dist. restrs. and SS energy: -124.200 (S_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: 101 Temperature: 1.150000 Total energy: -713.813698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.813698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.613698 (E_RNA) where: Base-Base interactions energy: -395.784 where: short stacking energy: -153.812 Base-Backbone interact. energy: 5.278 local terms energy: -199.107038 where: bonds (distance) C4'-P energy: -39.487 bonds (distance) P-C4' energy: -48.182 flat angles C4'-P-C4' energy: -36.702 flat angles P-C4'-P energy: -31.718 tors. eta vs tors. theta energy: -43.019 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 101 Temperature: 1.200000 Total energy: -698.272074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.272074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.072074 (E_RNA) where: Base-Base interactions energy: -386.807 where: short stacking energy: -142.139 Base-Backbone interact. energy: 5.515 local terms energy: -192.779924 where: bonds (distance) C4'-P energy: -40.294 bonds (distance) P-C4' energy: -44.842 flat angles C4'-P-C4' energy: -33.330 flat angles P-C4'-P energy: -33.198 tors. eta vs tors. theta energy: -41.115 Dist. restrs. and SS energy: -124.200 (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: 3 ===================================== Write number: 101 Temperature: 1.250000 Total energy: -716.257652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.257652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.057652 (E_RNA) where: Base-Base interactions energy: -403.020 where: short stacking energy: -146.531 Base-Backbone interact. energy: 4.678 local terms energy: -193.715682 where: bonds (distance) C4'-P energy: -39.209 bonds (distance) P-C4' energy: -46.769 flat angles C4'-P-C4' energy: -34.944 flat angles P-C4'-P energy: -31.822 tors. eta vs tors. theta energy: -40.972 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 101 Temperature: 1.300000 Total energy: -713.384861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.384861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.184861 (E_RNA) where: Base-Base interactions energy: -400.373 where: short stacking energy: -144.777 Base-Backbone interact. energy: 7.337 local terms energy: -196.148272 where: bonds (distance) C4'-P energy: -38.755 bonds (distance) P-C4' energy: -46.998 flat angles C4'-P-C4' energy: -35.649 flat angles P-C4'-P energy: -33.855 tors. eta vs tors. theta energy: -40.891 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 101 Temperature: 1.350000 Total energy: -696.121585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.121585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.921585 (E_RNA) where: Base-Base interactions energy: -381.071 where: short stacking energy: -148.433 Base-Backbone interact. energy: 6.828 local terms energy: -197.679143 where: bonds (distance) C4'-P energy: -40.162 bonds (distance) P-C4' energy: -47.915 flat angles C4'-P-C4' energy: -33.339 flat angles P-C4'-P energy: -33.875 tors. eta vs tors. theta energy: -42.388 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 102 Temperature: 0.900000 Total energy: -718.843986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.843986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.643986 (E_RNA) where: Base-Base interactions energy: -400.502 where: short stacking energy: -152.733 Base-Backbone interact. energy: 5.299 local terms energy: -199.440655 where: bonds (distance) C4'-P energy: -39.992 bonds (distance) P-C4' energy: -47.918 flat angles C4'-P-C4' energy: -35.679 flat angles P-C4'-P energy: -32.577 tors. eta vs tors. theta energy: -43.274 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 102 Temperature: 0.950000 Total energy: -710.550112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.550112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.350112 (E_RNA) where: Base-Base interactions energy: -397.340 where: short stacking energy: -150.736 Base-Backbone interact. energy: 5.360 local terms energy: -194.370577 where: bonds (distance) C4'-P energy: -38.502 bonds (distance) P-C4' energy: -46.869 flat angles C4'-P-C4' energy: -36.546 flat angles P-C4'-P energy: -32.784 tors. eta vs tors. theta energy: -39.670 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 102 Temperature: 1.000000 Total energy: -715.047722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.047722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.847722 (E_RNA) where: Base-Base interactions energy: -397.701 where: short stacking energy: -146.544 Base-Backbone interact. energy: 5.224 local terms energy: -198.371281 where: bonds (distance) C4'-P energy: -39.574 bonds (distance) P-C4' energy: -47.953 flat angles C4'-P-C4' energy: -35.671 flat angles P-C4'-P energy: -33.875 tors. eta vs tors. theta energy: -41.298 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 102 Temperature: 1.050000 Total energy: -715.470651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.470651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.270651 (E_RNA) where: Base-Base interactions energy: -397.328 where: short stacking energy: -152.786 Base-Backbone interact. energy: 5.304 local terms energy: -199.246266 where: bonds (distance) C4'-P energy: -39.209 bonds (distance) P-C4' energy: -47.925 flat angles C4'-P-C4' energy: -35.919 flat angles P-C4'-P energy: -32.514 tors. eta vs tors. theta energy: -43.678 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 102 Temperature: 1.100000 Total energy: -711.046021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.046021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.846021 (E_RNA) where: Base-Base interactions energy: -392.896 where: short stacking energy: -153.548 Base-Backbone interact. energy: 5.047 local terms energy: -198.996745 where: bonds (distance) C4'-P energy: -40.063 bonds (distance) P-C4' energy: -48.179 flat angles C4'-P-C4' energy: -36.395 flat angles P-C4'-P energy: -33.344 tors. eta vs tors. theta energy: -41.016 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 102 Temperature: 1.150000 Total energy: -708.218125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.218125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.018125 (E_RNA) where: Base-Base interactions energy: -391.973 where: short stacking energy: -149.505 Base-Backbone interact. energy: 5.361 local terms energy: -197.406121 where: bonds (distance) C4'-P energy: -40.348 bonds (distance) P-C4' energy: -47.235 flat angles C4'-P-C4' energy: -36.003 flat angles P-C4'-P energy: -33.002 tors. eta vs tors. theta energy: -40.818 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 102 Temperature: 1.200000 Total energy: -720.830308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.830308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.630308 (E_RNA) where: Base-Base interactions energy: -403.957 where: short stacking energy: -148.439 Base-Backbone interact. energy: 5.258 local terms energy: -197.931673 where: bonds (distance) C4'-P energy: -40.224 bonds (distance) P-C4' energy: -47.939 flat angles C4'-P-C4' energy: -36.266 flat angles P-C4'-P energy: -32.254 tors. eta vs tors. theta energy: -41.248 Dist. restrs. and SS energy: -124.200 (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: 102 Temperature: 1.250000 Total energy: -705.106257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.106257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.906257 (E_RNA) where: Base-Base interactions energy: -394.087 where: short stacking energy: -149.661 Base-Backbone interact. energy: 5.308 local terms energy: -192.127638 where: bonds (distance) C4'-P energy: -37.463 bonds (distance) P-C4' energy: -47.241 flat angles C4'-P-C4' energy: -33.067 flat angles P-C4'-P energy: -29.924 tors. eta vs tors. theta energy: -44.432 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 102 Temperature: 1.300000 Total energy: -698.972955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.972955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.772955 (E_RNA) where: Base-Base interactions energy: -382.664 where: short stacking energy: -149.742 Base-Backbone interact. energy: 4.581 local terms energy: -196.689491 where: bonds (distance) C4'-P energy: -39.102 bonds (distance) P-C4' energy: -47.946 flat angles C4'-P-C4' energy: -34.297 flat angles P-C4'-P energy: -34.363 tors. eta vs tors. theta energy: -40.981 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 102 Temperature: 1.350000 Total energy: -697.638898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.638898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.438898 (E_RNA) where: Base-Base interactions energy: -386.525 where: short stacking energy: -148.266 Base-Backbone interact. energy: 5.353 local terms energy: -192.266220 where: bonds (distance) C4'-P energy: -38.005 bonds (distance) P-C4' energy: -45.237 flat angles C4'-P-C4' energy: -33.877 flat angles P-C4'-P energy: -31.476 tors. eta vs tors. theta energy: -43.671 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 103 Temperature: 0.900000 Total energy: -716.580740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.580740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.380740 (E_RNA) where: Base-Base interactions energy: -397.559 where: short stacking energy: -154.180 Base-Backbone interact. energy: 2.870 local terms energy: -197.692327 where: bonds (distance) C4'-P energy: -38.217 bonds (distance) P-C4' energy: -47.713 flat angles C4'-P-C4' energy: -34.531 flat angles P-C4'-P energy: -34.839 tors. eta vs tors. theta energy: -42.392 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 103 Temperature: 0.950000 Total energy: -708.424337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.424337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.224337 (E_RNA) where: Base-Base interactions energy: -393.258 where: short stacking energy: -153.718 Base-Backbone interact. energy: 5.901 local terms energy: -196.867617 where: bonds (distance) C4'-P energy: -37.106 bonds (distance) P-C4' energy: -47.707 flat angles C4'-P-C4' energy: -35.134 flat angles P-C4'-P energy: -34.210 tors. eta vs tors. theta energy: -42.711 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 103 Temperature: 1.000000 Total energy: -713.361232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.361232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.161232 (E_RNA) where: Base-Base interactions energy: -395.666 where: short stacking energy: -150.958 Base-Backbone interact. energy: 3.922 local terms energy: -197.416962 where: bonds (distance) C4'-P energy: -39.156 bonds (distance) P-C4' energy: -47.695 flat angles C4'-P-C4' energy: -34.449 flat angles P-C4'-P energy: -34.158 tors. eta vs tors. theta energy: -41.959 Dist. restrs. and SS energy: -124.200 (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: 103 Temperature: 1.050000 Total energy: -713.801644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.801644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.601644 (E_RNA) where: Base-Base interactions energy: -395.043 where: short stacking energy: -152.800 Base-Backbone interact. energy: 5.303 local terms energy: -199.862104 where: bonds (distance) C4'-P energy: -40.464 bonds (distance) P-C4' energy: -47.496 flat angles C4'-P-C4' energy: -35.028 flat angles P-C4'-P energy: -33.607 tors. eta vs tors. theta energy: -43.268 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 103 Temperature: 1.100000 Total energy: -711.788878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.788878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.588878 (E_RNA) where: Base-Base interactions energy: -394.406 where: short stacking energy: -153.220 Base-Backbone interact. energy: 5.302 local terms energy: -198.484837 where: bonds (distance) C4'-P energy: -38.286 bonds (distance) P-C4' energy: -47.950 flat angles C4'-P-C4' energy: -37.146 flat angles P-C4'-P energy: -31.895 tors. eta vs tors. theta energy: -43.207 Dist. restrs. and SS energy: -124.200 (S_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: 103 Temperature: 1.150000 Total energy: -711.119503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.119503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.919503 (E_RNA) where: Base-Base interactions energy: -394.100 where: short stacking energy: -153.078 Base-Backbone interact. energy: 5.344 local terms energy: -198.163169 where: bonds (distance) C4'-P energy: -39.599 bonds (distance) P-C4' energy: -47.918 flat angles C4'-P-C4' energy: -33.875 flat angles P-C4'-P energy: -34.192 tors. eta vs tors. theta energy: -42.579 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 103 Temperature: 1.200000 Total energy: -705.624000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.624000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.424000 (E_RNA) where: Base-Base interactions energy: -392.175 where: short stacking energy: -151.926 Base-Backbone interact. energy: 5.375 local terms energy: -194.623850 where: bonds (distance) C4'-P energy: -39.201 bonds (distance) P-C4' energy: -45.864 flat angles C4'-P-C4' energy: -32.966 flat angles P-C4'-P energy: -33.713 tors. eta vs tors. theta energy: -42.881 Dist. restrs. and SS energy: -124.200 (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: 10 ===================================== Write number: 103 Temperature: 1.250000 Total energy: -708.339718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.339718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.139718 (E_RNA) where: Base-Base interactions energy: -395.203 where: short stacking energy: -149.552 Base-Backbone interact. energy: 4.645 local terms energy: -193.581974 where: bonds (distance) C4'-P energy: -38.650 bonds (distance) P-C4' energy: -46.618 flat angles C4'-P-C4' energy: -34.592 flat angles P-C4'-P energy: -31.464 tors. eta vs tors. theta energy: -42.259 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 103 Temperature: 1.300000 Total energy: -708.535859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.535859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.335859 (E_RNA) where: Base-Base interactions energy: -395.038 where: short stacking energy: -152.545 Base-Backbone interact. energy: 4.554 local terms energy: -193.851109 where: bonds (distance) C4'-P energy: -39.930 bonds (distance) P-C4' energy: -44.624 flat angles C4'-P-C4' energy: -35.829 flat angles P-C4'-P energy: -30.913 tors. eta vs tors. theta energy: -42.555 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 103 Temperature: 1.350000 Total energy: -699.244766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.244766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.044766 (E_RNA) where: Base-Base interactions energy: -386.206 where: short stacking energy: -146.434 Base-Backbone interact. energy: 5.430 local terms energy: -194.268477 where: bonds (distance) C4'-P energy: -38.511 bonds (distance) P-C4' energy: -46.219 flat angles C4'-P-C4' energy: -35.585 flat angles P-C4'-P energy: -32.817 tors. eta vs tors. theta energy: -41.136 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 104 Temperature: 0.900000 Total energy: -717.522240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.522240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.322240 (E_RNA) where: Base-Base interactions energy: -399.308 where: short stacking energy: -153.707 Base-Backbone interact. energy: 5.400 local terms energy: -199.413991 where: bonds (distance) C4'-P energy: -40.108 bonds (distance) P-C4' energy: -47.682 flat angles C4'-P-C4' energy: -33.257 flat angles P-C4'-P energy: -33.525 tors. eta vs tors. theta energy: -44.842 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 104 Temperature: 0.950000 Total energy: -714.689095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.689095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.489095 (E_RNA) where: Base-Base interactions energy: -396.554 where: short stacking energy: -149.522 Base-Backbone interact. energy: 5.348 local terms energy: -199.283102 where: bonds (distance) C4'-P energy: -40.133 bonds (distance) P-C4' energy: -47.489 flat angles C4'-P-C4' energy: -33.356 flat angles P-C4'-P energy: -33.398 tors. eta vs tors. theta energy: -44.908 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 104 Temperature: 1.000000 Total energy: -712.999896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.999896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.799896 (E_RNA) where: Base-Base interactions energy: -395.158 where: short stacking energy: -152.173 Base-Backbone interact. energy: 5.321 local terms energy: -198.962652 where: bonds (distance) C4'-P energy: -39.955 bonds (distance) P-C4' energy: -47.918 flat angles C4'-P-C4' energy: -35.142 flat angles P-C4'-P energy: -34.588 tors. eta vs tors. theta energy: -41.360 Dist. restrs. and SS energy: -124.200 (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: 4 ===================================== Write number: 104 Temperature: 1.050000 Total energy: -710.263881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.263881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.063881 (E_RNA) where: Base-Base interactions energy: -397.254 where: short stacking energy: -147.135 Base-Backbone interact. energy: 4.794 local terms energy: -193.603186 where: bonds (distance) C4'-P energy: -36.698 bonds (distance) P-C4' energy: -47.235 flat angles C4'-P-C4' energy: -35.305 flat angles P-C4'-P energy: -32.359 tors. eta vs tors. theta energy: -42.006 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 104 Temperature: 1.100000 Total energy: -711.783827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.783827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.583827 (E_RNA) where: Base-Base interactions energy: -393.786 where: short stacking energy: -143.625 Base-Backbone interact. energy: 4.780 local terms energy: -198.578789 where: bonds (distance) C4'-P energy: -39.467 bonds (distance) P-C4' energy: -47.263 flat angles C4'-P-C4' energy: -36.061 flat angles P-C4'-P energy: -34.401 tors. eta vs tors. theta energy: -41.387 Dist. restrs. and SS energy: -124.200 (S_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: 104 Temperature: 1.150000 Total energy: -707.128609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.128609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.928609 (E_RNA) where: Base-Base interactions energy: -394.812 where: short stacking energy: -150.477 Base-Backbone interact. energy: 5.461 local terms energy: -193.577759 where: bonds (distance) C4'-P energy: -40.116 bonds (distance) P-C4' energy: -45.927 flat angles C4'-P-C4' energy: -34.424 flat angles P-C4'-P energy: -32.968 tors. eta vs tors. theta energy: -40.142 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 104 Temperature: 1.200000 Total energy: -703.857203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.857203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.657203 (E_RNA) where: Base-Base interactions energy: -390.036 where: short stacking energy: -145.247 Base-Backbone interact. energy: 5.328 local terms energy: -194.948902 where: bonds (distance) C4'-P energy: -40.054 bonds (distance) P-C4' energy: -46.618 flat angles C4'-P-C4' energy: -36.281 flat angles P-C4'-P energy: -31.221 tors. eta vs tors. theta energy: -40.774 Dist. restrs. and SS energy: -124.200 (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: 6 ===================================== Write number: 104 Temperature: 1.250000 Total energy: -703.251458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.251458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.051458 (E_RNA) where: Base-Base interactions energy: -390.762 where: short stacking energy: -148.503 Base-Backbone interact. energy: 5.281 local terms energy: -193.570565 where: bonds (distance) C4'-P energy: -39.467 bonds (distance) P-C4' energy: -47.496 flat angles C4'-P-C4' energy: -34.319 flat angles P-C4'-P energy: -29.797 tors. eta vs tors. theta energy: -42.493 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 104 Temperature: 1.300000 Total energy: -692.734902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.734902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.534902 (E_RNA) where: Base-Base interactions energy: -383.547 where: short stacking energy: -149.610 Base-Backbone interact. energy: 6.357 local terms energy: -191.344703 where: bonds (distance) C4'-P energy: -37.207 bonds (distance) P-C4' energy: -47.939 flat angles C4'-P-C4' energy: -36.406 flat angles P-C4'-P energy: -31.404 tors. eta vs tors. theta energy: -38.388 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 104 Temperature: 1.350000 Total energy: -705.938049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.938049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.738049 (E_RNA) where: Base-Base interactions energy: -390.259 where: short stacking energy: -152.487 Base-Backbone interact. energy: 5.280 local terms energy: -196.759416 where: bonds (distance) C4'-P energy: -39.521 bonds (distance) P-C4' energy: -45.698 flat angles C4'-P-C4' energy: -35.457 flat angles P-C4'-P energy: -33.428 tors. eta vs tors. theta energy: -42.656 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 105 Temperature: 0.900000 Total energy: -713.489005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.489005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.289005 (E_RNA) where: Base-Base interactions energy: -396.619 where: short stacking energy: -149.934 Base-Backbone interact. energy: 5.379 local terms energy: -198.049131 where: bonds (distance) C4'-P energy: -39.011 bonds (distance) P-C4' energy: -47.164 flat angles C4'-P-C4' energy: -35.404 flat angles P-C4'-P energy: -33.427 tors. eta vs tors. theta energy: -43.043 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 105 Temperature: 0.950000 Total energy: -716.656910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.656910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.456910 (E_RNA) where: Base-Base interactions energy: -397.312 where: short stacking energy: -156.130 Base-Backbone interact. energy: 5.375 local terms energy: -200.520276 where: bonds (distance) C4'-P energy: -39.611 bonds (distance) P-C4' energy: -47.713 flat angles C4'-P-C4' energy: -36.306 flat angles P-C4'-P energy: -33.240 tors. eta vs tors. theta energy: -43.650 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 105 Temperature: 1.000000 Total energy: -712.939395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.939395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.739395 (E_RNA) where: Base-Base interactions energy: -396.811 where: short stacking energy: -146.607 Base-Backbone interact. energy: 5.407 local terms energy: -197.335173 where: bonds (distance) C4'-P energy: -39.831 bonds (distance) P-C4' energy: -46.174 flat angles C4'-P-C4' energy: -36.052 flat angles P-C4'-P energy: -31.344 tors. eta vs tors. theta energy: -43.935 Dist. restrs. and SS energy: -124.200 (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: 3 ===================================== Write number: 105 Temperature: 1.050000 Total energy: -716.347588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.347588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.147588 (E_RNA) where: Base-Base interactions energy: -401.522 where: short stacking energy: -145.400 Base-Backbone interact. energy: 5.010 local terms energy: -195.634695 where: bonds (distance) C4'-P energy: -39.851 bonds (distance) P-C4' energy: -45.912 flat angles C4'-P-C4' energy: -34.861 flat angles P-C4'-P energy: -33.243 tors. eta vs tors. theta energy: -41.768 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 105 Temperature: 1.100000 Total energy: -707.462232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.462232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.262232 (E_RNA) where: Base-Base interactions energy: -394.869 where: short stacking energy: -151.906 Base-Backbone interact. energy: 7.597 local terms energy: -195.990174 where: bonds (distance) C4'-P energy: -39.752 bonds (distance) P-C4' energy: -47.030 flat angles C4'-P-C4' energy: -35.062 flat angles P-C4'-P energy: -33.752 tors. eta vs tors. theta energy: -40.394 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 105 Temperature: 1.150000 Total energy: -707.855722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.855722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.655722 (E_RNA) where: Base-Base interactions energy: -391.724 where: short stacking energy: -149.119 Base-Backbone interact. energy: 5.315 local terms energy: -197.246566 where: bonds (distance) C4'-P energy: -40.456 bonds (distance) P-C4' energy: -46.717 flat angles C4'-P-C4' energy: -35.402 flat angles P-C4'-P energy: -33.201 tors. eta vs tors. theta energy: -41.471 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 105 Temperature: 1.200000 Total energy: -710.972238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.972238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.772238 (E_RNA) where: Base-Base interactions energy: -393.567 where: short stacking energy: -149.542 Base-Backbone interact. energy: 4.795 local terms energy: -198.000500 where: bonds (distance) C4'-P energy: -40.240 bonds (distance) P-C4' energy: -47.713 flat angles C4'-P-C4' energy: -35.365 flat angles P-C4'-P energy: -30.775 tors. eta vs tors. theta energy: -43.908 Dist. restrs. and SS energy: -124.200 (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: 1 ===================================== Write number: 105 Temperature: 1.250000 Total energy: -702.153047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.153047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.953047 (E_RNA) where: Base-Base interactions energy: -388.916 where: short stacking energy: -144.872 Base-Backbone interact. energy: 4.599 local terms energy: -193.636407 where: bonds (distance) C4'-P energy: -38.866 bonds (distance) P-C4' energy: -47.921 flat angles C4'-P-C4' energy: -31.041 flat angles P-C4'-P energy: -35.174 tors. eta vs tors. theta energy: -40.633 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 105 Temperature: 1.300000 Total energy: -711.110305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.110305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.910305 (E_RNA) where: Base-Base interactions energy: -395.490 where: short stacking energy: -150.479 Base-Backbone interact. energy: 5.036 local terms energy: -196.455750 where: bonds (distance) C4'-P energy: -38.837 bonds (distance) P-C4' energy: -47.235 flat angles C4'-P-C4' energy: -33.056 flat angles P-C4'-P energy: -34.691 tors. eta vs tors. theta energy: -42.637 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 105 Temperature: 1.350000 Total energy: -703.755785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.755785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.555785 (E_RNA) where: Base-Base interactions energy: -391.369 where: short stacking energy: -148.814 Base-Backbone interact. energy: 5.419 local terms energy: -193.605528 where: bonds (distance) C4'-P energy: -38.208 bonds (distance) P-C4' energy: -45.857 flat angles C4'-P-C4' energy: -34.842 flat angles P-C4'-P energy: -33.392 tors. eta vs tors. theta energy: -41.306 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 106 Temperature: 0.900000 Total energy: -718.260957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.260957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.060957 (E_RNA) where: Base-Base interactions energy: -399.219 where: short stacking energy: -154.905 Base-Backbone interact. energy: 5.348 local terms energy: -200.189844 where: bonds (distance) C4'-P energy: -40.472 bonds (distance) P-C4' energy: -47.946 flat angles C4'-P-C4' energy: -36.870 flat angles P-C4'-P energy: -32.590 tors. eta vs tors. theta energy: -42.312 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 106 Temperature: 0.950000 Total energy: -713.140586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.140586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.940586 (E_RNA) where: Base-Base interactions energy: -396.629 where: short stacking energy: -148.746 Base-Backbone interact. energy: 5.392 local terms energy: -197.703617 where: bonds (distance) C4'-P energy: -39.868 bonds (distance) P-C4' energy: -46.403 flat angles C4'-P-C4' energy: -34.535 flat angles P-C4'-P energy: -34.708 tors. eta vs tors. theta energy: -42.189 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 106 Temperature: 1.000000 Total energy: -713.477849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.477849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.277849 (E_RNA) where: Base-Base interactions energy: -394.993 where: short stacking energy: -142.969 Base-Backbone interact. energy: 6.290 local terms energy: -200.574905 where: bonds (distance) C4'-P energy: -39.653 bonds (distance) P-C4' energy: -47.489 flat angles C4'-P-C4' energy: -36.740 flat angles P-C4'-P energy: -34.403 tors. eta vs tors. theta energy: -42.290 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 106 Temperature: 1.050000 Total energy: -714.107651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.107651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.907651 (E_RNA) where: Base-Base interactions energy: -395.039 where: short stacking energy: -153.312 Base-Backbone interact. energy: 5.387 local terms energy: -200.255610 where: bonds (distance) C4'-P energy: -40.232 bonds (distance) P-C4' energy: -47.241 flat angles C4'-P-C4' energy: -36.061 flat angles P-C4'-P energy: -33.961 tors. eta vs tors. theta energy: -42.760 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 106 Temperature: 1.100000 Total energy: -719.530564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.530564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.330564 (E_RNA) where: Base-Base interactions energy: -403.238 where: short stacking energy: -148.868 Base-Backbone interact. energy: 5.239 local terms energy: -197.332008 where: bonds (distance) C4'-P energy: -39.495 bonds (distance) P-C4' energy: -48.182 flat angles C4'-P-C4' energy: -33.784 flat angles P-C4'-P energy: -34.040 tors. eta vs tors. theta energy: -41.830 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 106 Temperature: 1.150000 Total energy: -710.451746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.451746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.251746 (E_RNA) where: Base-Base interactions energy: -396.321 where: short stacking energy: -143.476 Base-Backbone interact. energy: 5.420 local terms energy: -195.350889 where: bonds (distance) C4'-P energy: -38.792 bonds (distance) P-C4' energy: -47.660 flat angles C4'-P-C4' energy: -35.677 flat angles P-C4'-P energy: -33.287 tors. eta vs tors. theta energy: -39.935 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 106 Temperature: 1.200000 Total energy: -707.019413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.019413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.819413 (E_RNA) where: Base-Base interactions energy: -393.572 where: short stacking energy: -148.076 Base-Backbone interact. energy: 5.179 local terms energy: -194.426969 where: bonds (distance) C4'-P energy: -39.371 bonds (distance) P-C4' energy: -46.809 flat angles C4'-P-C4' energy: -34.862 flat angles P-C4'-P energy: -32.461 tors. eta vs tors. theta energy: -40.924 Dist. restrs. and SS energy: -124.200 (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: 1 ===================================== Write number: 106 Temperature: 1.250000 Total energy: -708.794378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.794378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.594378 (E_RNA) where: Base-Base interactions energy: -398.298 where: short stacking energy: -148.097 Base-Backbone interact. energy: 5.304 local terms energy: -191.600187 where: bonds (distance) C4'-P energy: -38.722 bonds (distance) P-C4' energy: -45.689 flat angles C4'-P-C4' energy: -33.032 flat angles P-C4'-P energy: -32.545 tors. eta vs tors. theta energy: -41.612 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 106 Temperature: 1.300000 Total energy: -700.205844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.205844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.005844 (E_RNA) where: Base-Base interactions energy: -381.766 where: short stacking energy: -142.739 Base-Backbone interact. energy: 5.329 local terms energy: -199.569098 where: bonds (distance) C4'-P energy: -39.831 bonds (distance) P-C4' energy: -47.449 flat angles C4'-P-C4' energy: -35.666 flat angles P-C4'-P energy: -34.265 tors. eta vs tors. theta energy: -42.359 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 106 Temperature: 1.350000 Total energy: -704.646148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.646148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.446148 (E_RNA) where: Base-Base interactions energy: -387.892 where: short stacking energy: -147.559 Base-Backbone interact. energy: 5.430 local terms energy: -197.984659 where: bonds (distance) C4'-P energy: -39.529 bonds (distance) P-C4' energy: -46.812 flat angles C4'-P-C4' energy: -34.926 flat angles P-C4'-P energy: -33.765 tors. eta vs tors. theta energy: -42.953 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 107 Temperature: 0.900000 Total energy: -718.898214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.898214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.698214 (E_RNA) where: Base-Base interactions energy: -398.322 where: short stacking energy: -154.556 Base-Backbone interact. energy: 4.579 local terms energy: -200.954912 where: bonds (distance) C4'-P energy: -40.340 bonds (distance) P-C4' energy: -47.943 flat angles C4'-P-C4' energy: -35.573 flat angles P-C4'-P energy: -33.891 tors. eta vs tors. theta energy: -43.209 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 107 Temperature: 0.950000 Total energy: -713.699273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.699273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.499273 (E_RNA) where: Base-Base interactions energy: -398.769 where: short stacking energy: -150.500 Base-Backbone interact. energy: 5.196 local terms energy: -195.926841 where: bonds (distance) C4'-P energy: -39.839 bonds (distance) P-C4' energy: -47.682 flat angles C4'-P-C4' energy: -34.254 flat angles P-C4'-P energy: -30.542 tors. eta vs tors. theta energy: -43.610 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 107 Temperature: 1.000000 Total energy: -708.568910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.568910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.368910 (E_RNA) where: Base-Base interactions energy: -391.081 where: short stacking energy: -144.566 Base-Backbone interact. energy: 5.057 local terms energy: -198.344849 where: bonds (distance) C4'-P energy: -40.179 bonds (distance) P-C4' energy: -46.385 flat angles C4'-P-C4' energy: -35.963 flat angles P-C4'-P energy: -33.751 tors. eta vs tors. theta energy: -42.068 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 107 Temperature: 1.050000 Total energy: -723.519872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.519872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.319872 (E_RNA) where: Base-Base interactions energy: -404.222 where: short stacking energy: -149.377 Base-Backbone interact. energy: 4.900 local terms energy: -199.997293 where: bonds (distance) C4'-P energy: -40.257 bonds (distance) P-C4' energy: -47.689 flat angles C4'-P-C4' energy: -36.006 flat angles P-C4'-P energy: -34.024 tors. eta vs tors. theta energy: -42.022 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 107 Temperature: 1.100000 Total energy: -709.191372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.191372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.991372 (E_RNA) where: Base-Base interactions energy: -391.244 where: short stacking energy: -153.730 Base-Backbone interact. energy: 5.317 local terms energy: -199.064198 where: bonds (distance) C4'-P energy: -40.240 bonds (distance) P-C4' energy: -47.231 flat angles C4'-P-C4' energy: -35.970 flat angles P-C4'-P energy: -34.180 tors. eta vs tors. theta energy: -41.443 Dist. restrs. and SS energy: -124.200 (S_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: 107 Temperature: 1.150000 Total energy: -714.750771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.750771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.550771 (E_RNA) where: Base-Base interactions energy: -395.155 where: short stacking energy: -154.413 Base-Backbone interact. energy: 2.673 local terms energy: -198.068392 where: bonds (distance) C4'-P energy: -40.124 bonds (distance) P-C4' energy: -46.382 flat angles C4'-P-C4' energy: -35.616 flat angles P-C4'-P energy: -33.251 tors. eta vs tors. theta energy: -42.696 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 107 Temperature: 1.200000 Total energy: -711.095225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.095225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.895225 (E_RNA) where: Base-Base interactions energy: -397.445 where: short stacking energy: -153.366 Base-Backbone interact. energy: 5.820 local terms energy: -195.269709 where: bonds (distance) C4'-P energy: -37.115 bonds (distance) P-C4' energy: -46.643 flat angles C4'-P-C4' energy: -33.204 flat angles P-C4'-P energy: -32.987 tors. eta vs tors. theta energy: -45.320 Dist. restrs. and SS energy: -124.200 (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: 107 Temperature: 1.250000 Total energy: -709.573652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.573652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.373652 (E_RNA) where: Base-Base interactions energy: -397.284 where: short stacking energy: -143.584 Base-Backbone interact. energy: 5.275 local terms energy: -193.364198 where: bonds (distance) C4'-P energy: -37.711 bonds (distance) P-C4' energy: -47.496 flat angles C4'-P-C4' energy: -35.393 flat angles P-C4'-P energy: -32.535 tors. eta vs tors. theta energy: -40.230 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 107 Temperature: 1.300000 Total energy: -705.530522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.530522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.330522 (E_RNA) where: Base-Base interactions energy: -395.161 where: short stacking energy: -151.351 Base-Backbone interact. energy: 5.008 local terms energy: -191.177438 where: bonds (distance) C4'-P energy: -36.569 bonds (distance) P-C4' energy: -45.741 flat angles C4'-P-C4' energy: -32.209 flat angles P-C4'-P energy: -33.325 tors. eta vs tors. theta energy: -43.333 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 107 Temperature: 1.350000 Total energy: -707.569435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.569435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.369435 (E_RNA) where: Base-Base interactions energy: -393.472 where: short stacking energy: -152.229 Base-Backbone interact. energy: 5.297 local terms energy: -195.194012 where: bonds (distance) C4'-P energy: -36.481 bonds (distance) P-C4' energy: -48.176 flat angles C4'-P-C4' energy: -34.134 flat angles P-C4'-P energy: -33.828 tors. eta vs tors. theta energy: -42.576 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 108 Temperature: 0.900000 Total energy: -717.294438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.294438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.094438 (E_RNA) where: Base-Base interactions energy: -399.722 where: short stacking energy: -148.636 Base-Backbone interact. energy: 4.944 local terms energy: -198.315794 where: bonds (distance) C4'-P energy: -39.031 bonds (distance) P-C4' energy: -47.946 flat angles C4'-P-C4' energy: -36.203 flat angles P-C4'-P energy: -32.056 tors. eta vs tors. theta energy: -43.079 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 108 Temperature: 0.950000 Total energy: -715.698446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.698446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.498446 (E_RNA) where: Base-Base interactions energy: -396.495 where: short stacking energy: -152.204 Base-Backbone interact. energy: 5.457 local terms energy: -200.460211 where: bonds (distance) C4'-P energy: -40.580 bonds (distance) P-C4' energy: -47.161 flat angles C4'-P-C4' energy: -35.982 flat angles P-C4'-P energy: -33.708 tors. eta vs tors. theta energy: -43.029 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 108 Temperature: 1.000000 Total energy: -713.623877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.623877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.423877 (E_RNA) where: Base-Base interactions energy: -396.283 where: short stacking energy: -154.228 Base-Backbone interact. energy: 5.364 local terms energy: -198.504444 where: bonds (distance) C4'-P energy: -39.379 bonds (distance) P-C4' energy: -47.266 flat angles C4'-P-C4' energy: -37.097 flat angles P-C4'-P energy: -32.646 tors. eta vs tors. theta energy: -42.116 Dist. restrs. and SS energy: -124.200 (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: 9 ===================================== Write number: 108 Temperature: 1.050000 Total energy: -705.332075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.332075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.132075 (E_RNA) where: Base-Base interactions energy: -390.368 where: short stacking energy: -147.799 Base-Backbone interact. energy: 4.792 local terms energy: -195.556317 where: bonds (distance) C4'-P energy: -39.289 bonds (distance) P-C4' energy: -47.449 flat angles C4'-P-C4' energy: -34.739 flat angles P-C4'-P energy: -32.347 tors. eta vs tors. theta energy: -41.732 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 108 Temperature: 1.100000 Total energy: -713.872091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.872091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.672091 (E_RNA) where: Base-Base interactions energy: -394.846 where: short stacking energy: -150.686 Base-Backbone interact. energy: 4.966 local terms energy: -199.792585 where: bonds (distance) C4'-P energy: -39.255 bonds (distance) P-C4' energy: -47.946 flat angles C4'-P-C4' energy: -36.156 flat angles P-C4'-P energy: -33.846 tors. eta vs tors. theta energy: -42.589 Dist. restrs. and SS energy: -124.200 (S_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: 108 Temperature: 1.150000 Total energy: -708.787386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.787386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.587386 (E_RNA) where: Base-Base interactions energy: -392.320 where: short stacking energy: -143.449 Base-Backbone interact. energy: 4.512 local terms energy: -196.779424 where: bonds (distance) C4'-P energy: -40.224 bonds (distance) P-C4' energy: -47.231 flat angles C4'-P-C4' energy: -36.154 flat angles P-C4'-P energy: -33.974 tors. eta vs tors. theta energy: -39.197 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 108 Temperature: 1.200000 Total energy: -711.120638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.120638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.920638 (E_RNA) where: Base-Base interactions energy: -391.617 where: short stacking energy: -152.951 Base-Backbone interact. energy: 3.787 local terms energy: -199.090486 where: bonds (distance) C4'-P energy: -39.661 bonds (distance) P-C4' energy: -46.403 flat angles C4'-P-C4' energy: -36.953 flat angles P-C4'-P energy: -33.893 tors. eta vs tors. theta energy: -42.180 Dist. restrs. and SS energy: -124.200 (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: 4 ===================================== Write number: 108 Temperature: 1.250000 Total energy: -710.280573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.280573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.080573 (E_RNA) where: Base-Base interactions energy: -394.412 where: short stacking energy: -146.505 Base-Backbone interact. energy: 5.272 local terms energy: -196.939871 where: bonds (distance) C4'-P energy: -40.063 bonds (distance) P-C4' energy: -47.235 flat angles C4'-P-C4' energy: -36.287 flat angles P-C4'-P energy: -32.545 tors. eta vs tors. theta energy: -40.811 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 108 Temperature: 1.300000 Total energy: -706.782988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.782988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.582988 (E_RNA) where: Base-Base interactions energy: -392.184 where: short stacking energy: -151.094 Base-Backbone interact. energy: 4.656 local terms energy: -195.055415 where: bonds (distance) C4'-P energy: -38.038 bonds (distance) P-C4' energy: -47.492 flat angles C4'-P-C4' energy: -33.400 flat angles P-C4'-P energy: -33.366 tors. eta vs tors. theta energy: -42.759 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 108 Temperature: 1.350000 Total energy: -709.632104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.632104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.432104 (E_RNA) where: Base-Base interactions energy: -398.780 where: short stacking energy: -145.633 Base-Backbone interact. energy: 5.261 local terms energy: -191.912611 where: bonds (distance) C4'-P energy: -38.402 bonds (distance) P-C4' energy: -46.129 flat angles C4'-P-C4' energy: -34.855 flat angles P-C4'-P energy: -33.241 tors. eta vs tors. theta energy: -39.286 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 109 Temperature: 0.900000 Total energy: -713.767247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.767247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.567247 (E_RNA) where: Base-Base interactions energy: -396.623 where: short stacking energy: -150.886 Base-Backbone interact. energy: 5.441 local terms energy: -198.385707 where: bonds (distance) C4'-P energy: -39.317 bonds (distance) P-C4' energy: -47.499 flat angles C4'-P-C4' energy: -33.766 flat angles P-C4'-P energy: -33.368 tors. eta vs tors. theta energy: -44.435 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 109 Temperature: 0.950000 Total energy: -717.460352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.460352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.260352 (E_RNA) where: Base-Base interactions energy: -398.425 where: short stacking energy: -152.599 Base-Backbone interact. energy: 5.299 local terms energy: -200.134173 where: bonds (distance) C4'-P energy: -40.162 bonds (distance) P-C4' energy: -47.220 flat angles C4'-P-C4' energy: -35.354 flat angles P-C4'-P energy: -34.345 tors. eta vs tors. theta energy: -43.053 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 109 Temperature: 1.000000 Total energy: -718.831665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.831665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.631665 (E_RNA) where: Base-Base interactions energy: -399.697 where: short stacking energy: -155.413 Base-Backbone interact. energy: 5.297 local terms energy: -200.231524 where: bonds (distance) C4'-P energy: -40.456 bonds (distance) P-C4' energy: -47.710 flat angles C4'-P-C4' energy: -35.365 flat angles P-C4'-P energy: -33.938 tors. eta vs tors. theta energy: -42.762 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 109 Temperature: 1.050000 Total energy: -711.951229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.951229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.751229 (E_RNA) where: Base-Base interactions energy: -399.745 where: short stacking energy: -148.007 Base-Backbone interact. energy: 4.848 local terms energy: -192.853975 where: bonds (distance) C4'-P energy: -37.463 bonds (distance) P-C4' energy: -47.689 flat angles C4'-P-C4' energy: -35.552 flat angles P-C4'-P energy: -30.679 tors. eta vs tors. theta energy: -41.472 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 109 Temperature: 1.100000 Total energy: -712.850240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.850240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.650240 (E_RNA) where: Base-Base interactions energy: -394.658 where: short stacking energy: -152.724 Base-Backbone interact. energy: 5.362 local terms energy: -199.354451 where: bonds (distance) C4'-P energy: -38.987 bonds (distance) P-C4' energy: -47.918 flat angles C4'-P-C4' energy: -35.336 flat angles P-C4'-P energy: -33.634 tors. eta vs tors. theta energy: -43.478 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 109 Temperature: 1.150000 Total energy: -711.827979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.827979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.627979 (E_RNA) where: Base-Base interactions energy: -392.352 where: short stacking energy: -152.133 Base-Backbone interact. energy: 4.989 local terms energy: -200.265332 where: bonds (distance) C4'-P energy: -39.876 bonds (distance) P-C4' energy: -47.939 flat angles C4'-P-C4' energy: -36.783 flat angles P-C4'-P energy: -32.676 tors. eta vs tors. theta energy: -42.991 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 109 Temperature: 1.200000 Total energy: -712.215712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.215712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.015712 (E_RNA) where: Base-Base interactions energy: -395.117 where: short stacking energy: -152.026 Base-Backbone interact. energy: 5.287 local terms energy: -198.186081 where: bonds (distance) C4'-P energy: -38.240 bonds (distance) P-C4' energy: -46.910 flat angles C4'-P-C4' energy: -36.053 flat angles P-C4'-P energy: -33.229 tors. eta vs tors. theta energy: -43.753 Dist. restrs. and SS energy: -124.200 (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: 1 ===================================== Write number: 109 Temperature: 1.250000 Total energy: -703.671611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.671611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.471611 (E_RNA) where: Base-Base interactions energy: -390.717 where: short stacking energy: -152.540 Base-Backbone interact. energy: 5.172 local terms energy: -193.926083 where: bonds (distance) C4'-P energy: -37.923 bonds (distance) P-C4' energy: -47.263 flat angles C4'-P-C4' energy: -35.389 flat angles P-C4'-P energy: -30.613 tors. eta vs tors. theta energy: -42.739 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 109 Temperature: 1.300000 Total energy: -706.347997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.347997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.147997 (E_RNA) where: Base-Base interactions energy: -392.522 where: short stacking energy: -152.083 Base-Backbone interact. energy: 6.938 local terms energy: -196.563452 where: bonds (distance) C4'-P energy: -39.599 bonds (distance) P-C4' energy: -47.943 flat angles C4'-P-C4' energy: -34.303 flat angles P-C4'-P energy: -31.570 tors. eta vs tors. theta energy: -43.149 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 109 Temperature: 1.350000 Total energy: -708.373439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.373439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.173439 (E_RNA) where: Base-Base interactions energy: -398.985 where: short stacking energy: -149.162 Base-Backbone interact. energy: 6.142 local terms energy: -191.329913 where: bonds (distance) C4'-P energy: -38.813 bonds (distance) P-C4' energy: -44.537 flat angles C4'-P-C4' energy: -36.099 flat angles P-C4'-P energy: -31.060 tors. eta vs tors. theta energy: -40.822 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 110 Temperature: 0.900000 Total energy: -716.049961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.049961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.849961 (E_RNA) where: Base-Base interactions energy: -399.481 where: short stacking energy: -150.714 Base-Backbone interact. energy: 6.846 local terms energy: -199.215379 where: bonds (distance) C4'-P energy: -39.938 bonds (distance) P-C4' energy: -47.915 flat angles C4'-P-C4' energy: -36.974 flat angles P-C4'-P energy: -33.330 tors. eta vs tors. theta energy: -41.059 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 110 Temperature: 0.950000 Total energy: -714.022289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.022289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.822289 (E_RNA) where: Base-Base interactions energy: -398.880 where: short stacking energy: -149.680 Base-Backbone interact. energy: 5.444 local terms energy: -196.387059 where: bonds (distance) C4'-P energy: -38.356 bonds (distance) P-C4' energy: -47.710 flat angles C4'-P-C4' energy: -35.156 flat angles P-C4'-P energy: -31.018 tors. eta vs tors. theta energy: -44.147 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 110 Temperature: 1.000000 Total energy: -715.786468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.786468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.586468 (E_RNA) where: Base-Base interactions energy: -394.906 where: short stacking energy: -152.320 Base-Backbone interact. energy: 3.433 local terms energy: -200.113119 where: bonds (distance) C4'-P energy: -40.572 bonds (distance) P-C4' energy: -46.769 flat angles C4'-P-C4' energy: -36.385 flat angles P-C4'-P energy: -33.289 tors. eta vs tors. theta energy: -43.099 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 110 Temperature: 1.050000 Total energy: -711.958210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.958210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.758210 (E_RNA) where: Base-Base interactions energy: -397.317 where: short stacking energy: -145.585 Base-Backbone interact. energy: 5.202 local terms energy: -195.643003 where: bonds (distance) C4'-P energy: -39.503 bonds (distance) P-C4' energy: -47.921 flat angles C4'-P-C4' energy: -36.480 flat angles P-C4'-P energy: -32.365 tors. eta vs tors. theta energy: -39.374 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 110 Temperature: 1.100000 Total energy: -711.553182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.553182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.353182 (E_RNA) where: Base-Base interactions energy: -395.140 where: short stacking energy: -153.042 Base-Backbone interact. energy: 4.813 local terms energy: -197.025902 where: bonds (distance) C4'-P energy: -38.614 bonds (distance) P-C4' energy: -45.956 flat angles C4'-P-C4' energy: -37.255 flat angles P-C4'-P energy: -32.312 tors. eta vs tors. theta energy: -42.890 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 110 Temperature: 1.150000 Total energy: -714.777386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.777386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.577386 (E_RNA) where: Base-Base interactions energy: -396.728 where: short stacking energy: -154.376 Base-Backbone interact. energy: 4.574 local terms energy: -198.423734 where: bonds (distance) C4'-P energy: -39.147 bonds (distance) P-C4' energy: -47.496 flat angles C4'-P-C4' energy: -36.086 flat angles P-C4'-P energy: -32.764 tors. eta vs tors. theta energy: -42.931 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 110 Temperature: 1.200000 Total energy: -710.230497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.230497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.030497 (E_RNA) where: Base-Base interactions energy: -396.665 where: short stacking energy: -156.231 Base-Backbone interact. energy: 5.291 local terms energy: -194.656054 where: bonds (distance) C4'-P energy: -39.147 bonds (distance) P-C4' energy: -43.741 flat angles C4'-P-C4' energy: -35.724 flat angles P-C4'-P energy: -32.693 tors. eta vs tors. theta energy: -43.350 Dist. restrs. and SS energy: -124.200 (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: 2 ===================================== Write number: 110 Temperature: 1.250000 Total energy: -703.384666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.384666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.184666 (E_RNA) where: Base-Base interactions energy: -392.591 where: short stacking energy: -147.367 Base-Backbone interact. energy: 5.311 local terms energy: -191.904454 where: bonds (distance) C4'-P energy: -38.188 bonds (distance) P-C4' energy: -47.918 flat angles C4'-P-C4' energy: -34.363 flat angles P-C4'-P energy: -30.985 tors. eta vs tors. theta energy: -40.451 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 110 Temperature: 1.300000 Total energy: -705.415488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.415488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.215488 (E_RNA) where: Base-Base interactions energy: -392.893 where: short stacking energy: -144.263 Base-Backbone interact. energy: 5.436 local terms energy: -193.759041 where: bonds (distance) C4'-P energy: -38.333 bonds (distance) P-C4' energy: -47.925 flat angles C4'-P-C4' energy: -32.665 flat angles P-C4'-P energy: -32.776 tors. eta vs tors. theta energy: -42.061 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 110 Temperature: 1.350000 Total energy: -710.049096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.049096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.849096 (E_RNA) where: Base-Base interactions energy: -394.680 where: short stacking energy: -144.203 Base-Backbone interact. energy: 4.728 local terms energy: -195.896856 where: bonds (distance) C4'-P energy: -40.249 bonds (distance) P-C4' energy: -46.082 flat angles C4'-P-C4' energy: -35.235 flat angles P-C4'-P energy: -32.122 tors. eta vs tors. theta energy: -42.209 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 111 Temperature: 0.900000 Total energy: -717.526083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.526083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.326083 (E_RNA) where: Base-Base interactions energy: -399.837 where: short stacking energy: -157.815 Base-Backbone interact. energy: 5.480 local terms energy: -198.968281 where: bonds (distance) C4'-P energy: -40.224 bonds (distance) P-C4' energy: -47.710 flat angles C4'-P-C4' energy: -35.778 flat angles P-C4'-P energy: -33.960 tors. eta vs tors. theta energy: -41.297 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 111 Temperature: 0.950000 Total energy: -717.498496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.498496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.298496 (E_RNA) where: Base-Base interactions energy: -399.437 where: short stacking energy: -154.876 Base-Backbone interact. energy: 5.305 local terms energy: -199.166468 where: bonds (distance) C4'-P energy: -40.063 bonds (distance) P-C4' energy: -47.170 flat angles C4'-P-C4' energy: -36.425 flat angles P-C4'-P energy: -33.567 tors. eta vs tors. theta energy: -41.942 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 111 Temperature: 1.000000 Total energy: -710.663887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.663887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.463887 (E_RNA) where: Base-Base interactions energy: -396.364 where: short stacking energy: -145.498 Base-Backbone interact. energy: 4.734 local terms energy: -194.833432 where: bonds (distance) C4'-P energy: -39.433 bonds (distance) P-C4' energy: -46.372 flat angles C4'-P-C4' energy: -33.606 flat angles P-C4'-P energy: -31.192 tors. eta vs tors. theta energy: -44.230 Dist. restrs. and SS energy: -124.200 (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: 9 ===================================== Write number: 111 Temperature: 1.050000 Total energy: -709.204828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.204828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.004828 (E_RNA) where: Base-Base interactions energy: -396.016 where: short stacking energy: -145.142 Base-Backbone interact. energy: 5.115 local terms energy: -194.103504 where: bonds (distance) C4'-P energy: -36.912 bonds (distance) P-C4' energy: -47.492 flat angles C4'-P-C4' energy: -34.391 flat angles P-C4'-P energy: -33.005 tors. eta vs tors. theta energy: -42.303 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 111 Temperature: 1.100000 Total energy: -711.719148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.719148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.519148 (E_RNA) where: Base-Base interactions energy: -397.186 where: short stacking energy: -154.578 Base-Backbone interact. energy: 5.457 local terms energy: -195.790386 where: bonds (distance) C4'-P energy: -37.923 bonds (distance) P-C4' energy: -47.477 flat angles C4'-P-C4' energy: -34.178 flat angles P-C4'-P energy: -33.167 tors. eta vs tors. theta energy: -43.046 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. 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: -711.142694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.142694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.942694 (E_RNA) where: Base-Base interactions energy: -398.339 where: short stacking energy: -144.529 Base-Backbone interact. energy: 5.320 local terms energy: -193.923360 where: bonds (distance) C4'-P energy: -40.124 bonds (distance) P-C4' energy: -47.452 flat angles C4'-P-C4' energy: -34.555 flat angles P-C4'-P energy: -32.391 tors. eta vs tors. theta energy: -39.400 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 111 Temperature: 1.200000 Total energy: -710.683397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.683397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.483397 (E_RNA) where: Base-Base interactions energy: -394.777 where: short stacking energy: -153.275 Base-Backbone interact. energy: 4.675 local terms energy: -196.381817 where: bonds (distance) C4'-P energy: -36.047 bonds (distance) P-C4' energy: -46.115 flat angles C4'-P-C4' energy: -36.785 flat angles P-C4'-P energy: -34.412 tors. eta vs tors. theta energy: -43.023 Dist. restrs. and SS energy: -124.200 (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: 6 ===================================== Write number: 111 Temperature: 1.250000 Total energy: -693.590797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.590797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.390797 (E_RNA) where: Base-Base interactions energy: -383.971 where: short stacking energy: -147.051 Base-Backbone interact. energy: 5.613 local terms energy: -191.033211 where: bonds (distance) C4'-P energy: -39.094 bonds (distance) P-C4' energy: -47.685 flat angles C4'-P-C4' energy: -35.998 flat angles P-C4'-P energy: -32.028 tors. eta vs tors. theta energy: -36.228 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 111 Temperature: 1.300000 Total energy: -700.466228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.466228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.266228 (E_RNA) where: Base-Base interactions energy: -385.399 where: short stacking energy: -142.778 Base-Backbone interact. energy: 5.863 local terms energy: -196.729785 where: bonds (distance) C4'-P energy: -40.472 bonds (distance) P-C4' energy: -47.164 flat angles C4'-P-C4' energy: -36.019 flat angles P-C4'-P energy: -32.342 tors. eta vs tors. theta energy: -40.732 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 111 Temperature: 1.350000 Total energy: -698.072494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.072494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.872494 (E_RNA) where: Base-Base interactions energy: -388.901 where: short stacking energy: -144.270 Base-Backbone interact. energy: 5.124 local terms energy: -190.095377 where: bonds (distance) C4'-P energy: -39.467 bonds (distance) P-C4' energy: -47.489 flat angles C4'-P-C4' energy: -31.071 flat angles P-C4'-P energy: -30.960 tors. eta vs tors. theta energy: -41.109 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 112 Temperature: 0.900000 Total energy: -716.517978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.517978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.317978 (E_RNA) where: Base-Base interactions energy: -401.320 where: short stacking energy: -153.637 Base-Backbone interact. energy: 5.453 local terms energy: -196.451129 where: bonds (distance) C4'-P energy: -37.843 bonds (distance) P-C4' energy: -47.428 flat angles C4'-P-C4' energy: -35.774 flat angles P-C4'-P energy: -32.779 tors. eta vs tors. theta energy: -42.627 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 112 Temperature: 0.950000 Total energy: -710.332846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.332846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.132846 (E_RNA) where: Base-Base interactions energy: -395.302 where: short stacking energy: -149.779 Base-Backbone interact. energy: 4.673 local terms energy: -195.503581 where: bonds (distance) C4'-P energy: -39.955 bonds (distance) P-C4' energy: -47.235 flat angles C4'-P-C4' energy: -34.380 flat angles P-C4'-P energy: -30.704 tors. eta vs tors. theta energy: -43.231 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 112 Temperature: 1.000000 Total energy: -709.243251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.243251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.043251 (E_RNA) where: Base-Base interactions energy: -395.044 where: short stacking energy: -147.317 Base-Backbone interact. energy: 5.095 local terms energy: -195.094402 where: bonds (distance) C4'-P energy: -36.130 bonds (distance) P-C4' energy: -47.689 flat angles C4'-P-C4' energy: -34.663 flat angles P-C4'-P energy: -33.034 tors. eta vs tors. theta energy: -43.580 Dist. restrs. and SS energy: -124.200 (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: 3 ===================================== Write number: 112 Temperature: 1.050000 Total energy: -710.212631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.212631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.012631 (E_RNA) where: Base-Base interactions energy: -395.784 where: short stacking energy: -148.266 Base-Backbone interact. energy: 5.426 local terms energy: -195.654397 where: bonds (distance) C4'-P energy: -39.947 bonds (distance) P-C4' energy: -45.431 flat angles C4'-P-C4' energy: -35.863 flat angles P-C4'-P energy: -33.015 tors. eta vs tors. theta energy: -41.398 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 112 Temperature: 1.100000 Total energy: -714.321470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.321470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.121470 (E_RNA) where: Base-Base interactions energy: -399.870 where: short stacking energy: -145.706 Base-Backbone interact. energy: 4.930 local terms energy: -195.181522 where: bonds (distance) C4'-P energy: -39.031 bonds (distance) P-C4' energy: -47.489 flat angles C4'-P-C4' energy: -36.611 flat angles P-C4'-P energy: -29.404 tors. eta vs tors. theta energy: -42.646 Dist. restrs. and SS energy: -124.200 (S_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: 112 Temperature: 1.150000 Total energy: -712.513248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.513248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.313248 (E_RNA) where: Base-Base interactions energy: -396.768 where: short stacking energy: -151.599 Base-Backbone interact. energy: 4.774 local terms energy: -196.318606 where: bonds (distance) C4'-P energy: -38.990 bonds (distance) P-C4' energy: -47.943 flat angles C4'-P-C4' energy: -36.166 flat angles P-C4'-P energy: -31.427 tors. eta vs tors. theta energy: -41.793 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 112 Temperature: 1.200000 Total energy: -705.120157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.120157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.920157 (E_RNA) where: Base-Base interactions energy: -387.171 where: short stacking energy: -146.599 Base-Backbone interact. energy: 5.626 local terms energy: -199.375425 where: bonds (distance) C4'-P energy: -38.783 bonds (distance) P-C4' energy: -48.172 flat angles C4'-P-C4' energy: -36.409 flat angles P-C4'-P energy: -33.786 tors. eta vs tors. theta energy: -42.225 Dist. restrs. and SS energy: -124.200 (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: 6 ===================================== Write number: 112 Temperature: 1.250000 Total energy: -711.474336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.474336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.274336 (E_RNA) where: Base-Base interactions energy: -393.961 where: short stacking energy: -153.485 Base-Backbone interact. energy: 5.336 local terms energy: -198.648804 where: bonds (distance) C4'-P energy: -39.583 bonds (distance) P-C4' energy: -46.812 flat angles C4'-P-C4' energy: -35.767 flat angles P-C4'-P energy: -33.430 tors. eta vs tors. theta energy: -43.057 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 112 Temperature: 1.300000 Total energy: -696.868216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.868216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.668216 (E_RNA) where: Base-Base interactions energy: -391.790 where: short stacking energy: -146.902 Base-Backbone interact. energy: 5.693 local terms energy: -186.570295 where: bonds (distance) C4'-P energy: -36.015 bonds (distance) P-C4' energy: -47.456 flat angles C4'-P-C4' energy: -31.045 flat angles P-C4'-P energy: -31.300 tors. eta vs tors. theta energy: -40.755 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 112 Temperature: 1.350000 Total energy: -690.708410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.708410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.508410 (E_RNA) where: Base-Base interactions energy: -381.001 where: short stacking energy: -137.806 Base-Backbone interact. energy: 5.227 local terms energy: -190.734079 where: bonds (distance) C4'-P energy: -38.804 bonds (distance) P-C4' energy: -46.576 flat angles C4'-P-C4' energy: -34.646 flat angles P-C4'-P energy: -32.925 tors. eta vs tors. theta energy: -37.783 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 113 Temperature: 0.900000 Total energy: -717.363114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.363114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.163114 (E_RNA) where: Base-Base interactions energy: -398.936 where: short stacking energy: -153.382 Base-Backbone interact. energy: 5.301 local terms energy: -199.528146 where: bonds (distance) C4'-P energy: -40.179 bonds (distance) P-C4' energy: -47.660 flat angles C4'-P-C4' energy: -36.234 flat angles P-C4'-P energy: -32.354 tors. eta vs tors. theta energy: -43.102 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 113 Temperature: 0.950000 Total energy: -715.107846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.107846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.907846 (E_RNA) where: Base-Base interactions energy: -395.930 where: short stacking energy: -154.289 Base-Backbone interact. energy: 5.216 local terms energy: -200.194042 where: bonds (distance) C4'-P energy: -39.877 bonds (distance) P-C4' energy: -47.921 flat angles C4'-P-C4' energy: -36.342 flat angles P-C4'-P energy: -33.388 tors. eta vs tors. theta energy: -42.666 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 113 Temperature: 1.000000 Total energy: -717.876835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.876835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.676835 (E_RNA) where: Base-Base interactions energy: -398.314 where: short stacking energy: -154.385 Base-Backbone interact. energy: 5.320 local terms energy: -200.682977 where: bonds (distance) C4'-P energy: -40.696 bonds (distance) P-C4' energy: -47.918 flat angles C4'-P-C4' energy: -35.612 flat angles P-C4'-P energy: -32.432 tors. eta vs tors. theta energy: -44.025 Dist. restrs. and SS energy: -124.200 (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: 1 ===================================== Write number: 113 Temperature: 1.050000 Total energy: -703.626728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.626728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.426728 (E_RNA) where: Base-Base interactions energy: -388.738 where: short stacking energy: -148.330 Base-Backbone interact. energy: 5.234 local terms energy: -195.923059 where: bonds (distance) C4'-P energy: -39.938 bonds (distance) P-C4' energy: -47.915 flat angles C4'-P-C4' energy: -35.424 flat angles P-C4'-P energy: -28.461 tors. eta vs tors. theta energy: -44.185 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 113 Temperature: 1.100000 Total energy: -706.651118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.651118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.451118 (E_RNA) where: Base-Base interactions energy: -392.550 where: short stacking energy: -147.767 Base-Backbone interact. energy: 5.215 local terms energy: -195.116298 where: bonds (distance) C4'-P energy: -36.962 bonds (distance) P-C4' energy: -47.259 flat angles C4'-P-C4' energy: -35.869 flat angles P-C4'-P energy: -33.385 tors. eta vs tors. theta energy: -41.642 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 113 Temperature: 1.150000 Total energy: -709.222207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.222207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.022207 (E_RNA) where: Base-Base interactions energy: -392.379 where: short stacking energy: -154.170 Base-Backbone interact. energy: 4.622 local terms energy: -197.265353 where: bonds (distance) C4'-P energy: -38.490 bonds (distance) P-C4' energy: -47.660 flat angles C4'-P-C4' energy: -36.325 flat angles P-C4'-P energy: -32.061 tors. eta vs tors. theta energy: -42.730 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 113 Temperature: 1.200000 Total energy: -710.224822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.224822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.024822 (E_RNA) where: Base-Base interactions energy: -396.229 where: short stacking energy: -154.665 Base-Backbone interact. energy: 5.007 local terms energy: -194.802733 where: bonds (distance) C4'-P energy: -38.800 bonds (distance) P-C4' energy: -46.611 flat angles C4'-P-C4' energy: -34.450 flat angles P-C4'-P energy: -31.064 tors. eta vs tors. theta energy: -43.878 Dist. restrs. and SS energy: -124.200 (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: 4 ===================================== Write number: 113 Temperature: 1.250000 Total energy: -708.262052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.262052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.062052 (E_RNA) where: Base-Base interactions energy: -398.986 where: short stacking energy: -148.256 Base-Backbone interact. energy: 5.420 local terms energy: -190.495815 where: bonds (distance) C4'-P energy: -39.227 bonds (distance) P-C4' energy: -44.812 flat angles C4'-P-C4' energy: -32.160 flat angles P-C4'-P energy: -29.493 tors. eta vs tors. theta energy: -44.803 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 113 Temperature: 1.300000 Total energy: -703.859654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.859654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.659654 (E_RNA) where: Base-Base interactions energy: -392.833 where: short stacking energy: -146.171 Base-Backbone interact. energy: 6.029 local terms energy: -192.855317 where: bonds (distance) C4'-P energy: -35.037 bonds (distance) P-C4' energy: -47.496 flat angles C4'-P-C4' energy: -35.842 flat angles P-C4'-P energy: -32.099 tors. eta vs tors. theta energy: -42.382 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 113 Temperature: 1.350000 Total energy: -697.410732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.410732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.210732 (E_RNA) where: Base-Base interactions energy: -393.228 where: short stacking energy: -145.250 Base-Backbone interact. energy: 5.378 local terms energy: -185.360862 where: bonds (distance) C4'-P energy: -39.487 bonds (distance) P-C4' energy: -47.238 flat angles C4'-P-C4' energy: -26.848 flat angles P-C4'-P energy: -33.136 tors. eta vs tors. theta energy: -38.652 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 114 Temperature: 0.900000 Total energy: -717.948524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.948524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.748524 (E_RNA) where: Base-Base interactions energy: -402.450 where: short stacking energy: -155.093 Base-Backbone interact. energy: 5.103 local terms energy: -196.401722 where: bonds (distance) C4'-P energy: -37.922 bonds (distance) P-C4' energy: -47.499 flat angles C4'-P-C4' energy: -35.382 flat angles P-C4'-P energy: -33.000 tors. eta vs tors. theta energy: -42.599 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 114 Temperature: 0.950000 Total energy: -713.650674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.650674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.450674 (E_RNA) where: Base-Base interactions energy: -395.865 where: short stacking energy: -154.138 Base-Backbone interact. energy: 5.446 local terms energy: -199.031992 where: bonds (distance) C4'-P energy: -39.309 bonds (distance) P-C4' energy: -47.915 flat angles C4'-P-C4' energy: -36.483 flat angles P-C4'-P energy: -33.346 tors. eta vs tors. theta energy: -41.980 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 114 Temperature: 1.000000 Total energy: -718.096094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.096094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.896094 (E_RNA) where: Base-Base interactions energy: -399.021 where: short stacking energy: -153.460 Base-Backbone interact. energy: 5.361 local terms energy: -200.235329 where: bonds (distance) C4'-P energy: -40.394 bonds (distance) P-C4' energy: -47.946 flat angles C4'-P-C4' energy: -36.478 flat angles P-C4'-P energy: -33.000 tors. eta vs tors. theta energy: -42.417 Dist. restrs. and SS energy: -124.200 (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: 1 ===================================== Write number: 114 Temperature: 1.050000 Total energy: -709.921270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.921270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.721270 (E_RNA) where: Base-Base interactions energy: -394.717 where: short stacking energy: -149.861 Base-Backbone interact. energy: 4.650 local terms energy: -195.653663 where: bonds (distance) C4'-P energy: -37.972 bonds (distance) P-C4' energy: -46.643 flat angles C4'-P-C4' energy: -35.653 flat angles P-C4'-P energy: -33.218 tors. eta vs tors. theta energy: -42.168 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 114 Temperature: 1.100000 Total energy: -710.263655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.263655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.063655 (E_RNA) where: Base-Base interactions energy: -392.705 where: short stacking energy: -148.224 Base-Backbone interact. energy: 5.528 local terms energy: -198.887006 where: bonds (distance) C4'-P energy: -40.232 bonds (distance) P-C4' energy: -47.943 flat angles C4'-P-C4' energy: -36.993 flat angles P-C4'-P energy: -32.327 tors. eta vs tors. theta energy: -41.392 Dist. restrs. and SS energy: -124.200 (S_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: 114 Temperature: 1.150000 Total energy: -714.820911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.820911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.620911 (E_RNA) where: Base-Base interactions energy: -396.627 where: short stacking energy: -153.370 Base-Backbone interact. energy: 5.308 local terms energy: -199.302027 where: bonds (distance) C4'-P energy: -40.356 bonds (distance) P-C4' energy: -46.548 flat angles C4'-P-C4' energy: -37.056 flat angles P-C4'-P energy: -32.355 tors. eta vs tors. theta energy: -42.987 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 114 Temperature: 1.200000 Total energy: -702.069029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.069029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.869029 (E_RNA) where: Base-Base interactions energy: -388.210 where: short stacking energy: -140.859 Base-Backbone interact. energy: 5.287 local terms energy: -194.946280 where: bonds (distance) C4'-P energy: -39.131 bonds (distance) P-C4' energy: -46.636 flat angles C4'-P-C4' energy: -36.109 flat angles P-C4'-P energy: -34.098 tors. eta vs tors. theta energy: -38.972 Dist. restrs. and SS energy: -124.200 (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: 5 ===================================== Write number: 114 Temperature: 1.250000 Total energy: -697.270779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.270779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.070779 (E_RNA) where: Base-Base interactions energy: -387.931 where: short stacking energy: -150.624 Base-Backbone interact. energy: 4.862 local terms energy: -190.002083 where: bonds (distance) C4'-P energy: -33.746 bonds (distance) P-C4' energy: -47.689 flat angles C4'-P-C4' energy: -35.302 flat angles P-C4'-P energy: -30.060 tors. eta vs tors. theta energy: -43.205 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 114 Temperature: 1.300000 Total energy: -701.311814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.311814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.111814 (E_RNA) where: Base-Base interactions energy: -388.239 where: short stacking energy: -147.048 Base-Backbone interact. energy: 5.248 local terms energy: -194.121094 where: bonds (distance) C4'-P energy: -39.699 bonds (distance) P-C4' energy: -46.636 flat angles C4'-P-C4' energy: -35.182 flat angles P-C4'-P energy: -33.748 tors. eta vs tors. theta energy: -38.856 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 114 Temperature: 1.350000 Total energy: -709.329262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.329262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.129262 (E_RNA) where: Base-Base interactions energy: -394.629 where: short stacking energy: -142.643 Base-Backbone interact. energy: 5.262 local terms energy: -195.762042 where: bonds (distance) C4'-P energy: -39.155 bonds (distance) P-C4' energy: -47.710 flat angles C4'-P-C4' energy: -36.580 flat angles P-C4'-P energy: -33.067 tors. eta vs tors. theta energy: -39.250 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 115 Temperature: 0.900000 Total energy: -718.855850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.855850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.655850 (E_RNA) where: Base-Base interactions energy: -400.074 where: short stacking energy: -153.507 Base-Backbone interact. energy: 5.318 local terms energy: -199.899962 where: bonds (distance) C4'-P energy: -38.870 bonds (distance) P-C4' energy: -47.664 flat angles C4'-P-C4' energy: -37.196 flat angles P-C4'-P energy: -32.940 tors. eta vs tors. theta energy: -43.231 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 115 Temperature: 0.950000 Total energy: -714.988688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.988688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.788688 (E_RNA) where: Base-Base interactions energy: -398.467 where: short stacking energy: -150.629 Base-Backbone interact. energy: 5.579 local terms energy: -197.900774 where: bonds (distance) C4'-P energy: -40.170 bonds (distance) P-C4' energy: -47.474 flat angles C4'-P-C4' energy: -34.204 flat angles P-C4'-P energy: -32.697 tors. eta vs tors. theta energy: -43.356 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 115 Temperature: 1.000000 Total energy: -711.149317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.149317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.949317 (E_RNA) where: Base-Base interactions energy: -394.813 where: short stacking energy: -153.686 Base-Backbone interact. energy: 5.438 local terms energy: -197.573557 where: bonds (distance) C4'-P energy: -37.835 bonds (distance) P-C4' energy: -47.667 flat angles C4'-P-C4' energy: -35.689 flat angles P-C4'-P energy: -33.212 tors. eta vs tors. theta energy: -43.170 Dist. restrs. and SS energy: -124.200 (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: 7 ===================================== Write number: 115 Temperature: 1.050000 Total energy: -711.401505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.401505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.201505 (E_RNA) where: Base-Base interactions energy: -395.405 where: short stacking energy: -152.716 Base-Backbone interact. energy: 5.365 local terms energy: -197.160927 where: bonds (distance) C4'-P energy: -40.170 bonds (distance) P-C4' energy: -47.496 flat angles C4'-P-C4' energy: -35.655 flat angles P-C4'-P energy: -31.913 tors. eta vs tors. theta energy: -41.927 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 115 Temperature: 1.100000 Total energy: -713.012435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.012435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.812435 (E_RNA) where: Base-Base interactions energy: -401.306 where: short stacking energy: -144.044 Base-Backbone interact. energy: 5.739 local terms energy: -193.244932 where: bonds (distance) C4'-P energy: -38.374 bonds (distance) P-C4' energy: -47.235 flat angles C4'-P-C4' energy: -34.778 flat angles P-C4'-P energy: -33.247 tors. eta vs tors. theta energy: -39.612 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 115 Temperature: 1.150000 Total energy: -709.429733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.429733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.229733 (E_RNA) where: Base-Base interactions energy: -392.192 where: short stacking energy: -151.283 Base-Backbone interact. energy: 5.304 local terms energy: -198.341481 where: bonds (distance) C4'-P energy: -40.232 bonds (distance) P-C4' energy: -46.794 flat angles C4'-P-C4' energy: -35.876 flat angles P-C4'-P energy: -33.680 tors. eta vs tors. theta energy: -41.760 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 115 Temperature: 1.200000 Total energy: -714.141314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.141314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.941314 (E_RNA) where: Base-Base interactions energy: -397.051 where: short stacking energy: -152.844 Base-Backbone interact. energy: 5.329 local terms energy: -198.218646 where: bonds (distance) C4'-P energy: -39.938 bonds (distance) P-C4' energy: -47.027 flat angles C4'-P-C4' energy: -35.221 flat angles P-C4'-P energy: -33.686 tors. eta vs tors. theta energy: -42.347 Dist. restrs. and SS energy: -124.200 (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: 2 ===================================== Write number: 115 Temperature: 1.250000 Total energy: -705.673388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.673388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.473388 (E_RNA) where: Base-Base interactions energy: -388.527 where: short stacking energy: -148.326 Base-Backbone interact. energy: 5.311 local terms energy: -198.258081 where: bonds (distance) C4'-P energy: -40.232 bonds (distance) P-C4' energy: -47.918 flat angles C4'-P-C4' energy: -36.747 flat angles P-C4'-P energy: -32.176 tors. eta vs tors. theta energy: -41.185 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 115 Temperature: 1.300000 Total energy: -705.490619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.490619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.290619 (E_RNA) where: Base-Base interactions energy: -395.313 where: short stacking energy: -141.080 Base-Backbone interact. energy: 5.066 local terms energy: -191.043652 where: bonds (distance) C4'-P energy: -37.835 bonds (distance) P-C4' energy: -44.575 flat angles C4'-P-C4' energy: -32.895 flat angles P-C4'-P energy: -34.589 tors. eta vs tors. theta energy: -41.150 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 115 Temperature: 1.350000 Total energy: -707.790361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.790361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.590361 (E_RNA) where: Base-Base interactions energy: -389.357 where: short stacking energy: -152.184 Base-Backbone interact. energy: 2.895 local terms energy: -197.128813 where: bonds (distance) C4'-P energy: -39.938 bonds (distance) P-C4' energy: -47.685 flat angles C4'-P-C4' energy: -34.054 flat angles P-C4'-P energy: -32.739 tors. eta vs tors. theta energy: -42.712 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 116 Temperature: 0.900000 Total energy: -718.472402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.472402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.272402 (E_RNA) where: Base-Base interactions energy: -397.992 where: short stacking energy: -153.921 Base-Backbone interact. energy: 5.361 local terms energy: -201.641377 where: bonds (distance) C4'-P energy: -40.472 bonds (distance) P-C4' energy: -47.918 flat angles C4'-P-C4' energy: -36.666 flat angles P-C4'-P energy: -34.007 tors. eta vs tors. theta energy: -42.578 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 116 Temperature: 0.950000 Total energy: -715.971099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.971099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.771099 (E_RNA) where: Base-Base interactions energy: -399.351 where: short stacking energy: -153.503 Base-Backbone interact. energy: 5.304 local terms energy: -197.723796 where: bonds (distance) C4'-P energy: -38.865 bonds (distance) P-C4' energy: -47.244 flat angles C4'-P-C4' energy: -34.866 flat angles P-C4'-P energy: -33.273 tors. eta vs tors. theta energy: -43.475 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 116 Temperature: 1.000000 Total energy: -714.103035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.103035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.903035 (E_RNA) where: Base-Base interactions energy: -402.152 where: short stacking energy: -155.479 Base-Backbone interact. energy: 5.455 local terms energy: -193.205879 where: bonds (distance) C4'-P energy: -39.529 bonds (distance) P-C4' energy: -47.449 flat angles C4'-P-C4' energy: -34.379 flat angles P-C4'-P energy: -29.298 tors. eta vs tors. theta energy: -42.550 Dist. restrs. and SS energy: -124.200 (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: 9 ===================================== Write number: 116 Temperature: 1.050000 Total energy: -712.554863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.554863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.354863 (E_RNA) where: Base-Base interactions energy: -394.490 where: short stacking energy: -151.553 Base-Backbone interact. energy: 4.845 local terms energy: -198.710041 where: bonds (distance) C4'-P energy: -39.761 bonds (distance) P-C4' energy: -47.946 flat angles C4'-P-C4' energy: -35.885 flat angles P-C4'-P energy: -32.840 tors. eta vs tors. theta energy: -42.277 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 116 Temperature: 1.100000 Total energy: -711.759717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.759717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.559717 (E_RNA) where: Base-Base interactions energy: -392.318 where: short stacking energy: -153.090 Base-Backbone interact. energy: 5.307 local terms energy: -200.548747 where: bonds (distance) C4'-P energy: -40.580 bonds (distance) P-C4' energy: -47.915 flat angles C4'-P-C4' energy: -35.701 flat angles P-C4'-P energy: -32.934 tors. eta vs tors. theta energy: -43.419 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 116 Temperature: 1.150000 Total energy: -704.623439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.623439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.423439 (E_RNA) where: Base-Base interactions energy: -393.232 where: short stacking energy: -143.189 Base-Backbone interact. energy: 5.397 local terms energy: -192.587596 where: bonds (distance) C4'-P energy: -36.800 bonds (distance) P-C4' energy: -47.713 flat angles C4'-P-C4' energy: -35.967 flat angles P-C4'-P energy: -33.587 tors. eta vs tors. theta energy: -38.520 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 116 Temperature: 1.200000 Total energy: -704.043773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.043773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.843773 (E_RNA) where: Base-Base interactions energy: -392.517 where: short stacking energy: -141.685 Base-Backbone interact. energy: 5.286 local terms energy: -192.612385 where: bonds (distance) C4'-P energy: -39.094 bonds (distance) P-C4' energy: -46.998 flat angles C4'-P-C4' energy: -36.474 flat angles P-C4'-P energy: -32.162 tors. eta vs tors. theta energy: -37.885 Dist. restrs. and SS energy: -124.200 (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: 2 ===================================== Write number: 116 Temperature: 1.250000 Total energy: -696.486980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.486980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.286980 (E_RNA) where: Base-Base interactions energy: -390.931 where: short stacking energy: -145.409 Base-Backbone interact. energy: 5.392 local terms energy: -186.747708 where: bonds (distance) C4'-P energy: -36.958 bonds (distance) P-C4' energy: -44.931 flat angles C4'-P-C4' energy: -35.969 flat angles P-C4'-P energy: -27.753 tors. eta vs tors. theta energy: -41.136 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 116 Temperature: 1.300000 Total energy: -696.917077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.917077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.717077 (E_RNA) where: Base-Base interactions energy: -381.915 where: short stacking energy: -147.913 Base-Backbone interact. energy: 4.225 local terms energy: -195.026934 where: bonds (distance) C4'-P energy: -39.487 bonds (distance) P-C4' energy: -47.456 flat angles C4'-P-C4' energy: -33.990 flat angles P-C4'-P energy: -33.517 tors. eta vs tors. theta energy: -40.577 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 116 Temperature: 1.350000 Total energy: -693.518997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.518997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.318997 (E_RNA) where: Base-Base interactions energy: -387.370 where: short stacking energy: -142.876 Base-Backbone interact. energy: 6.054 local terms energy: -188.003309 where: bonds (distance) C4'-P energy: -37.628 bonds (distance) P-C4' energy: -44.490 flat angles C4'-P-C4' energy: -35.823 flat angles P-C4'-P energy: -29.837 tors. eta vs tors. theta energy: -40.226 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 117 Temperature: 0.900000 Total energy: -716.685639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.685639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.485639 (E_RNA) where: Base-Base interactions energy: -397.575 where: short stacking energy: -152.470 Base-Backbone interact. energy: 5.329 local terms energy: -200.239750 where: bonds (distance) C4'-P energy: -40.179 bonds (distance) P-C4' energy: -47.492 flat angles C4'-P-C4' energy: -36.338 flat angles P-C4'-P energy: -33.402 tors. eta vs tors. theta energy: -42.829 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 117 Temperature: 0.950000 Total energy: -713.460337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.460337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.260337 (E_RNA) where: Base-Base interactions energy: -403.319 where: short stacking energy: -151.982 Base-Backbone interact. energy: 5.448 local terms energy: -191.389631 where: bonds (distance) C4'-P energy: -39.483 bonds (distance) P-C4' energy: -46.794 flat angles C4'-P-C4' energy: -36.350 flat angles P-C4'-P energy: -29.435 tors. eta vs tors. theta energy: -39.327 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 117 Temperature: 1.000000 Total energy: -715.639881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.639881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.439881 (E_RNA) where: Base-Base interactions energy: -396.913 where: short stacking energy: -152.958 Base-Backbone interact. energy: 4.770 local terms energy: -199.296983 where: bonds (distance) C4'-P energy: -40.054 bonds (distance) P-C4' energy: -47.452 flat angles C4'-P-C4' energy: -37.057 flat angles P-C4'-P energy: -31.561 tors. eta vs tors. theta energy: -43.172 Dist. restrs. and SS energy: -124.200 (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: 4 ===================================== Write number: 117 Temperature: 1.050000 Total energy: -711.131281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.131281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.931281 (E_RNA) where: Base-Base interactions energy: -395.722 where: short stacking energy: -150.107 Base-Backbone interact. energy: 5.309 local terms energy: -196.517889 where: bonds (distance) C4'-P energy: -39.574 bonds (distance) P-C4' energy: -47.400 flat angles C4'-P-C4' energy: -35.589 flat angles P-C4'-P energy: -31.041 tors. eta vs tors. theta energy: -42.913 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 117 Temperature: 1.100000 Total energy: -714.009204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.009204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.809204 (E_RNA) where: Base-Base interactions energy: -398.416 where: short stacking energy: -153.626 Base-Backbone interact. energy: 5.359 local terms energy: -196.752215 where: bonds (distance) C4'-P energy: -39.769 bonds (distance) P-C4' energy: -47.399 flat angles C4'-P-C4' energy: -35.666 flat angles P-C4'-P energy: -32.266 tors. eta vs tors. theta energy: -41.651 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. 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: -706.677676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.677676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.477676 (E_RNA) where: Base-Base interactions energy: -388.843 where: short stacking energy: -144.757 Base-Backbone interact. energy: 5.247 local terms energy: -198.881197 where: bonds (distance) C4'-P energy: -40.472 bonds (distance) P-C4' energy: -47.002 flat angles C4'-P-C4' energy: -34.710 flat angles P-C4'-P energy: -34.441 tors. eta vs tors. theta energy: -42.256 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 117 Temperature: 1.200000 Total energy: -699.924639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.924639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.724639 (E_RNA) where: Base-Base interactions energy: -387.741 where: short stacking energy: -141.336 Base-Backbone interact. energy: 5.792 local terms energy: -193.775794 where: bonds (distance) C4'-P energy: -39.847 bonds (distance) P-C4' energy: -47.030 flat angles C4'-P-C4' energy: -35.626 flat angles P-C4'-P energy: -34.488 tors. eta vs tors. theta energy: -36.785 Dist. restrs. and SS energy: -124.200 (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: 6 ===================================== Write number: 117 Temperature: 1.250000 Total energy: -710.394226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.394226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.194226 (E_RNA) where: Base-Base interactions energy: -396.971 where: short stacking energy: -153.440 Base-Backbone interact. energy: 5.335 local terms energy: -194.558519 where: bonds (distance) C4'-P energy: -36.254 bonds (distance) P-C4' energy: -47.660 flat angles C4'-P-C4' energy: -34.472 flat angles P-C4'-P energy: -32.832 tors. eta vs tors. theta energy: -43.340 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 117 Temperature: 1.300000 Total energy: -707.671118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.671118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.471118 (E_RNA) where: Base-Base interactions energy: -394.111 where: short stacking energy: -154.575 Base-Backbone interact. energy: 5.417 local terms energy: -194.776694 where: bonds (distance) C4'-P energy: -37.495 bonds (distance) P-C4' energy: -47.477 flat angles C4'-P-C4' energy: -32.550 flat angles P-C4'-P energy: -34.960 tors. eta vs tors. theta energy: -42.294 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 117 Temperature: 1.350000 Total energy: -697.001849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.001849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.801849 (E_RNA) where: Base-Base interactions energy: -384.104 where: short stacking energy: -141.559 Base-Backbone interact. energy: 5.212 local terms energy: -193.910201 where: bonds (distance) C4'-P energy: -38.414 bonds (distance) P-C4' energy: -47.489 flat angles C4'-P-C4' energy: -35.721 flat angles P-C4'-P energy: -33.435 tors. eta vs tors. theta energy: -38.852 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 118 Temperature: 0.900000 Total energy: -712.694422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.694422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.494422 (E_RNA) where: Base-Base interactions energy: -395.323 where: short stacking energy: -148.423 Base-Backbone interact. energy: 5.463 local terms energy: -198.634320 where: bonds (distance) C4'-P energy: -39.769 bonds (distance) P-C4' energy: -47.499 flat angles C4'-P-C4' energy: -35.037 flat angles P-C4'-P energy: -34.661 tors. eta vs tors. theta energy: -41.669 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 118 Temperature: 0.950000 Total energy: -712.529363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.529363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.329363 (E_RNA) where: Base-Base interactions energy: -393.183 where: short stacking energy: -152.137 Base-Backbone interact. energy: 5.318 local terms energy: -200.464732 where: bonds (distance) C4'-P energy: -39.690 bonds (distance) P-C4' energy: -47.489 flat angles C4'-P-C4' energy: -36.572 flat angles P-C4'-P energy: -33.529 tors. eta vs tors. theta energy: -43.184 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 118 Temperature: 1.000000 Total energy: -712.819385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.819385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.619385 (E_RNA) where: Base-Base interactions energy: -395.523 where: short stacking energy: -148.894 Base-Backbone interact. energy: 5.379 local terms energy: -198.475789 where: bonds (distance) C4'-P energy: -39.938 bonds (distance) P-C4' energy: -45.664 flat angles C4'-P-C4' energy: -35.898 flat angles P-C4'-P energy: -32.353 tors. eta vs tors. theta energy: -44.622 Dist. restrs. and SS energy: -124.200 (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: 118 Temperature: 1.050000 Total energy: -720.751589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.751589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.551589 (E_RNA) where: Base-Base interactions energy: -405.248 where: short stacking energy: -148.989 Base-Backbone interact. energy: 5.350 local terms energy: -196.653653 where: bonds (distance) C4'-P energy: -39.938 bonds (distance) P-C4' energy: -46.614 flat angles C4'-P-C4' energy: -36.693 flat angles P-C4'-P energy: -33.057 tors. eta vs tors. theta energy: -40.351 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 118 Temperature: 1.100000 Total energy: -714.933596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.933596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.733596 (E_RNA) where: Base-Base interactions energy: -402.866 where: short stacking energy: -150.344 Base-Backbone interact. energy: 5.398 local terms energy: -193.265307 where: bonds (distance) C4'-P energy: -36.813 bonds (distance) P-C4' energy: -47.474 flat angles C4'-P-C4' energy: -32.842 flat angles P-C4'-P energy: -31.204 tors. eta vs tors. theta energy: -44.933 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 118 Temperature: 1.150000 Total energy: -711.046372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.046372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.846372 (E_RNA) where: Base-Base interactions energy: -393.565 where: short stacking energy: -149.776 Base-Backbone interact. energy: 5.140 local terms energy: -198.422038 where: bonds (distance) C4'-P energy: -38.788 bonds (distance) P-C4' energy: -48.176 flat angles C4'-P-C4' energy: -36.033 flat angles P-C4'-P energy: -32.527 tors. eta vs tors. theta energy: -42.899 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 118 Temperature: 1.200000 Total energy: -704.128469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.128469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.928469 (E_RNA) where: Base-Base interactions energy: -390.665 where: short stacking energy: -149.471 Base-Backbone interact. energy: 5.397 local terms energy: -194.660882 where: bonds (distance) C4'-P energy: -38.146 bonds (distance) P-C4' energy: -47.167 flat angles C4'-P-C4' energy: -35.929 flat angles P-C4'-P energy: -30.554 tors. eta vs tors. theta energy: -42.865 Dist. restrs. and SS energy: -124.200 (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: 3 ===================================== Write number: 118 Temperature: 1.250000 Total energy: -708.603488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.603488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.403488 (E_RNA) where: Base-Base interactions energy: -395.917 where: short stacking energy: -147.516 Base-Backbone interact. energy: 4.618 local terms energy: -193.104785 where: bonds (distance) C4'-P energy: -39.048 bonds (distance) P-C4' energy: -45.695 flat angles C4'-P-C4' energy: -34.024 flat angles P-C4'-P energy: -34.747 tors. eta vs tors. theta energy: -39.590 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 118 Temperature: 1.300000 Total energy: -706.266197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.266197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.066197 (E_RNA) where: Base-Base interactions energy: -392.753 where: short stacking energy: -153.155 Base-Backbone interact. energy: 5.348 local terms energy: -194.661233 where: bonds (distance) C4'-P energy: -40.054 bonds (distance) P-C4' energy: -46.643 flat angles C4'-P-C4' energy: -32.003 flat angles P-C4'-P energy: -32.739 tors. eta vs tors. theta energy: -43.222 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 118 Temperature: 1.350000 Total energy: -697.417753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.417753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.217753 (E_RNA) where: Base-Base interactions energy: -386.329 where: short stacking energy: -145.202 Base-Backbone interact. energy: 5.172 local terms energy: -192.060828 where: bonds (distance) C4'-P energy: -38.216 bonds (distance) P-C4' energy: -45.977 flat angles C4'-P-C4' energy: -32.524 flat angles P-C4'-P energy: -32.878 tors. eta vs tors. theta energy: -42.466 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 119 Temperature: 0.900000 Total energy: -718.544674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.544674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.344674 (E_RNA) where: Base-Base interactions energy: -403.834 where: short stacking energy: -150.730 Base-Backbone interact. energy: 5.473 local terms energy: -195.984515 where: bonds (distance) C4'-P energy: -39.036 bonds (distance) P-C4' energy: -47.146 flat angles C4'-P-C4' energy: -35.795 flat angles P-C4'-P energy: -31.898 tors. eta vs tors. theta energy: -42.111 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 119 Temperature: 0.950000 Total energy: -713.627321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.627321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.427321 (E_RNA) where: Base-Base interactions energy: -395.612 where: short stacking energy: -148.605 Base-Backbone interact. energy: 4.653 local terms energy: -198.468366 where: bonds (distance) C4'-P energy: -40.348 bonds (distance) P-C4' energy: -46.645 flat angles C4'-P-C4' energy: -35.103 flat angles P-C4'-P energy: -32.245 tors. eta vs tors. theta energy: -44.127 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 119 Temperature: 1.000000 Total energy: -715.695236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.695236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.495236 (E_RNA) where: Base-Base interactions energy: -394.919 where: short stacking energy: -152.589 Base-Backbone interact. energy: 4.708 local terms energy: -201.283588 where: bonds (distance) C4'-P energy: -40.116 bonds (distance) P-C4' energy: -47.492 flat angles C4'-P-C4' energy: -36.542 flat angles P-C4'-P energy: -34.483 tors. eta vs tors. theta energy: -42.650 Dist. restrs. and SS energy: -124.200 (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: 1 ===================================== Write number: 119 Temperature: 1.050000 Total energy: -709.747111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.747111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.547111 (E_RNA) where: Base-Base interactions energy: -392.711 where: short stacking energy: -145.061 Base-Backbone interact. energy: 5.929 local terms energy: -198.765026 where: bonds (distance) C4'-P energy: -38.697 bonds (distance) P-C4' energy: -47.231 flat angles C4'-P-C4' energy: -34.620 flat angles P-C4'-P energy: -33.445 tors. eta vs tors. theta energy: -44.772 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 119 Temperature: 1.100000 Total energy: -719.395124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.395124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.195124 (E_RNA) where: Base-Base interactions energy: -403.417 where: short stacking energy: -145.746 Base-Backbone interact. energy: 5.251 local terms energy: -197.028890 where: bonds (distance) C4'-P energy: -38.866 bonds (distance) P-C4' energy: -47.685 flat angles C4'-P-C4' energy: -35.514 flat angles P-C4'-P energy: -33.978 tors. eta vs tors. theta energy: -40.985 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 119 Temperature: 1.150000 Total energy: -716.874355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.874355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.674355 (E_RNA) where: Base-Base interactions energy: -402.293 where: short stacking energy: -149.082 Base-Backbone interact. energy: 5.227 local terms energy: -195.608845 where: bonds (distance) C4'-P energy: -40.224 bonds (distance) P-C4' energy: -47.915 flat angles C4'-P-C4' energy: -33.617 flat angles P-C4'-P energy: -32.983 tors. eta vs tors. theta energy: -40.871 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 119 Temperature: 1.200000 Total energy: -703.292345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.292345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.092345 (E_RNA) where: Base-Base interactions energy: -389.927 where: short stacking energy: -140.496 Base-Backbone interact. energy: 5.278 local terms energy: -194.442601 where: bonds (distance) C4'-P energy: -40.340 bonds (distance) P-C4' energy: -47.664 flat angles C4'-P-C4' energy: -35.962 flat angles P-C4'-P energy: -32.928 tors. eta vs tors. theta energy: -37.550 Dist. restrs. and SS energy: -124.200 (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: 3 ===================================== Write number: 119 Temperature: 1.250000 Total energy: -714.531876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.531876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.331876 (E_RNA) where: Base-Base interactions energy: -400.539 where: short stacking energy: -148.767 Base-Backbone interact. energy: 5.189 local terms energy: -194.981981 where: bonds (distance) C4'-P energy: -38.792 bonds (distance) P-C4' energy: -47.943 flat angles C4'-P-C4' energy: -34.630 flat angles P-C4'-P energy: -33.364 tors. eta vs tors. theta energy: -40.254 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 119 Temperature: 1.300000 Total energy: -702.999591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.999591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.799591 (E_RNA) where: Base-Base interactions energy: -386.184 where: short stacking energy: -148.642 Base-Backbone interact. energy: 5.413 local terms energy: -198.028211 where: bonds (distance) C4'-P energy: -39.831 bonds (distance) P-C4' energy: -47.452 flat angles C4'-P-C4' energy: -35.476 flat angles P-C4'-P energy: -33.964 tors. eta vs tors. theta energy: -41.305 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 119 Temperature: 1.350000 Total energy: -706.758871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.758871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.558871 (E_RNA) where: Base-Base interactions energy: -392.982 where: short stacking energy: -152.135 Base-Backbone interact. energy: 5.313 local terms energy: -194.889690 where: bonds (distance) C4'-P energy: -37.683 bonds (distance) P-C4' energy: -47.005 flat angles C4'-P-C4' energy: -36.534 flat angles P-C4'-P energy: -31.425 tors. eta vs tors. theta energy: -42.243 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 120 Temperature: 0.900000 Total energy: -714.581418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.581418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.381418 (E_RNA) where: Base-Base interactions energy: -396.937 where: short stacking energy: -154.045 Base-Backbone interact. energy: 4.651 local terms energy: -198.094586 where: bonds (distance) C4'-P energy: -39.181 bonds (distance) P-C4' energy: -47.139 flat angles C4'-P-C4' energy: -35.740 flat angles P-C4'-P energy: -33.537 tors. eta vs tors. theta energy: -42.497 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 120 Temperature: 0.950000 Total energy: -718.285251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.285251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.085251 (E_RNA) where: Base-Base interactions energy: -400.948 where: short stacking energy: -152.903 Base-Backbone interact. energy: 4.936 local terms energy: -198.073616 where: bonds (distance) C4'-P energy: -38.966 bonds (distance) P-C4' energy: -47.235 flat angles C4'-P-C4' energy: -36.962 flat angles P-C4'-P energy: -32.646 tors. eta vs tors. theta energy: -42.266 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 120 Temperature: 1.000000 Total energy: -711.346182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.346182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.146182 (E_RNA) where: Base-Base interactions energy: -399.816 where: short stacking energy: -143.995 Base-Backbone interact. energy: 5.585 local terms energy: -192.914750 where: bonds (distance) C4'-P energy: -38.403 bonds (distance) P-C4' energy: -45.568 flat angles C4'-P-C4' energy: -36.625 flat angles P-C4'-P energy: -31.366 tors. eta vs tors. theta energy: -40.952 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 120 Temperature: 1.050000 Total energy: -713.857265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.857265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.657265 (E_RNA) where: Base-Base interactions energy: -397.238 where: short stacking energy: -150.777 Base-Backbone interact. energy: 4.246 local terms energy: -196.664996 where: bonds (distance) C4'-P energy: -39.868 bonds (distance) P-C4' energy: -47.023 flat angles C4'-P-C4' energy: -36.829 flat angles P-C4'-P energy: -31.501 tors. eta vs tors. theta energy: -41.444 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 120 Temperature: 1.100000 Total energy: -711.831661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.831661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.631661 (E_RNA) where: Base-Base interactions energy: -394.021 where: short stacking energy: -151.952 Base-Backbone interact. energy: 5.374 local terms energy: -198.984420 where: bonds (distance) C4'-P energy: -38.597 bonds (distance) P-C4' energy: -47.685 flat angles C4'-P-C4' energy: -36.870 flat angles P-C4'-P energy: -33.689 tors. eta vs tors. theta energy: -42.142 Dist. restrs. and SS energy: -124.200 (S_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: -719.146539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.146539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.946539 (E_RNA) where: Base-Base interactions energy: -405.434 where: short stacking energy: -148.415 Base-Backbone interact. energy: 5.873 local terms energy: -195.385465 where: bonds (distance) C4'-P energy: -39.653 bonds (distance) P-C4' energy: -47.946 flat angles C4'-P-C4' energy: -33.034 flat angles P-C4'-P energy: -33.256 tors. eta vs tors. theta energy: -41.497 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 120 Temperature: 1.200000 Total energy: -705.341063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.341063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.141063 (E_RNA) where: Base-Base interactions energy: -388.893 where: short stacking energy: -150.735 Base-Backbone interact. energy: 4.300 local terms energy: -196.547817 where: bonds (distance) C4'-P energy: -37.992 bonds (distance) P-C4' energy: -46.869 flat angles C4'-P-C4' energy: -36.594 flat angles P-C4'-P energy: -34.145 tors. eta vs tors. theta energy: -40.948 Dist. restrs. and SS energy: -124.200 (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: 6 ===================================== Write number: 120 Temperature: 1.250000 Total energy: -700.238048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.238048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.038048 (E_RNA) where: Base-Base interactions energy: -389.247 where: short stacking energy: -152.589 Base-Backbone interact. energy: 6.084 local terms energy: -192.875186 where: bonds (distance) C4'-P energy: -38.642 bonds (distance) P-C4' energy: -47.689 flat angles C4'-P-C4' energy: -35.921 flat angles P-C4'-P energy: -27.459 tors. eta vs tors. theta energy: -43.165 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 120 Temperature: 1.300000 Total energy: -703.188371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.188371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.988371 (E_RNA) where: Base-Base interactions energy: -389.937 where: short stacking energy: -149.217 Base-Backbone interact. energy: 5.231 local terms energy: -194.282912 where: bonds (distance) C4'-P energy: -34.688 bonds (distance) P-C4' energy: -47.939 flat angles C4'-P-C4' energy: -36.381 flat angles P-C4'-P energy: -32.442 tors. eta vs tors. theta energy: -42.833 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 120 Temperature: 1.350000 Total energy: -709.265310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.265310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.065310 (E_RNA) where: Base-Base interactions energy: -395.659 where: short stacking energy: -145.255 Base-Backbone interact. energy: 5.337 local terms energy: -194.743794 where: bonds (distance) C4'-P energy: -39.611 bonds (distance) P-C4' energy: -47.449 flat angles C4'-P-C4' energy: -35.849 flat angles P-C4'-P energy: -31.749 tors. eta vs tors. theta energy: -40.087 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 121 Temperature: 0.900000 Total energy: -715.746739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.746739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.546739 (E_RNA) where: Base-Base interactions energy: -398.142 where: short stacking energy: -154.859 Base-Backbone interact. energy: 4.760 local terms energy: -198.165064 where: bonds (distance) C4'-P energy: -38.775 bonds (distance) P-C4' energy: -47.664 flat angles C4'-P-C4' energy: -36.061 flat angles P-C4'-P energy: -33.511 tors. eta vs tors. theta energy: -42.154 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 121 Temperature: 0.950000 Total energy: -715.601979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.601979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.401979 (E_RNA) where: Base-Base interactions energy: -399.420 where: short stacking energy: -146.678 Base-Backbone interact. energy: 5.121 local terms energy: -197.102680 where: bonds (distance) C4'-P energy: -38.324 bonds (distance) P-C4' energy: -46.464 flat angles C4'-P-C4' energy: -36.875 flat angles P-C4'-P energy: -32.082 tors. eta vs tors. theta energy: -43.357 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 121 Temperature: 1.000000 Total energy: -717.967652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.967652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.767652 (E_RNA) where: Base-Base interactions energy: -404.858 where: short stacking energy: -146.715 Base-Backbone interact. energy: 5.769 local terms energy: -194.678213 where: bonds (distance) C4'-P energy: -38.589 bonds (distance) P-C4' energy: -47.428 flat angles C4'-P-C4' energy: -34.215 flat angles P-C4'-P energy: -33.294 tors. eta vs tors. theta energy: -41.153 Dist. restrs. and SS energy: -124.200 (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: 9 ===================================== Write number: 121 Temperature: 1.050000 Total energy: -711.506928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.506928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.306928 (E_RNA) where: Base-Base interactions energy: -394.484 where: short stacking energy: -154.517 Base-Backbone interact. energy: 5.232 local terms energy: -198.055194 where: bonds (distance) C4'-P energy: -40.356 bonds (distance) P-C4' energy: -46.977 flat angles C4'-P-C4' energy: -36.285 flat angles P-C4'-P energy: -31.757 tors. eta vs tors. theta energy: -42.680 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 121 Temperature: 1.100000 Total energy: -705.473804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.473804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.273804 (E_RNA) where: Base-Base interactions energy: -392.173 where: short stacking energy: -142.088 Base-Backbone interact. energy: 6.160 local terms energy: -195.261173 where: bonds (distance) C4'-P energy: -39.023 bonds (distance) P-C4' energy: -47.713 flat angles C4'-P-C4' energy: -34.704 flat angles P-C4'-P energy: -32.632 tors. eta vs tors. theta energy: -41.189 Dist. restrs. and SS energy: -124.200 (S_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: -714.764940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.764940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.564940 (E_RNA) where: Base-Base interactions energy: -400.961 where: short stacking energy: -146.089 Base-Backbone interact. energy: 5.004 local terms energy: -194.607934 where: bonds (distance) C4'-P energy: -37.727 bonds (distance) P-C4' energy: -46.480 flat angles C4'-P-C4' energy: -36.023 flat angles P-C4'-P energy: -33.442 tors. eta vs tors. theta energy: -40.936 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 121 Temperature: 1.200000 Total energy: -703.479441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.479441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.279441 (E_RNA) where: Base-Base interactions energy: -391.224 where: short stacking energy: -142.368 Base-Backbone interact. energy: 4.617 local terms energy: -192.672590 where: bonds (distance) C4'-P energy: -38.635 bonds (distance) P-C4' energy: -48.179 flat angles C4'-P-C4' energy: -34.831 flat angles P-C4'-P energy: -32.854 tors. eta vs tors. theta energy: -38.175 Dist. restrs. and SS energy: -124.200 (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: 2 ===================================== Write number: 121 Temperature: 1.250000 Total energy: -703.885803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.885803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.685803 (E_RNA) where: Base-Base interactions energy: -390.586 where: short stacking energy: -145.720 Base-Backbone interact. energy: 5.102 local terms energy: -194.201772 where: bonds (distance) C4'-P energy: -39.583 bonds (distance) P-C4' energy: -46.934 flat angles C4'-P-C4' energy: -35.797 flat angles P-C4'-P energy: -32.555 tors. eta vs tors. theta energy: -39.333 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 121 Temperature: 1.300000 Total energy: -706.981993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.981993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.781993 (E_RNA) where: Base-Base interactions energy: -393.242 where: short stacking energy: -149.048 Base-Backbone interact. energy: 5.426 local terms energy: -194.965157 where: bonds (distance) C4'-P energy: -39.114 bonds (distance) P-C4' energy: -46.174 flat angles C4'-P-C4' energy: -34.563 flat angles P-C4'-P energy: -34.311 tors. eta vs tors. theta energy: -40.803 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 121 Temperature: 1.350000 Total energy: -701.377946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.377946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.177946 (E_RNA) where: Base-Base interactions energy: -389.338 where: short stacking energy: -138.226 Base-Backbone interact. energy: 5.479 local terms energy: -193.319392 where: bonds (distance) C4'-P energy: -39.371 bonds (distance) P-C4' energy: -45.931 flat angles C4'-P-C4' energy: -35.300 flat angles P-C4'-P energy: -33.865 tors. eta vs tors. theta energy: -38.852 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 122 Temperature: 0.900000 Total energy: -717.726107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.726107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.526107 (E_RNA) where: Base-Base interactions energy: -397.517 where: short stacking energy: -154.786 Base-Backbone interact. energy: 5.477 local terms energy: -201.485213 where: bonds (distance) C4'-P energy: -39.752 bonds (distance) P-C4' energy: -48.182 flat angles C4'-P-C4' energy: -36.413 flat angles P-C4'-P energy: -34.352 tors. eta vs tors. theta energy: -42.785 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 122 Temperature: 0.950000 Total energy: -714.347443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.347443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.147443 (E_RNA) where: Base-Base interactions energy: -399.004 where: short stacking energy: -148.454 Base-Backbone interact. energy: 5.538 local terms energy: -196.682128 where: bonds (distance) C4'-P energy: -40.108 bonds (distance) P-C4' energy: -47.256 flat angles C4'-P-C4' energy: -34.472 flat angles P-C4'-P energy: -33.490 tors. eta vs tors. theta energy: -41.356 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 122 Temperature: 1.000000 Total energy: -712.807278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.807278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.607278 (E_RNA) where: Base-Base interactions energy: -396.029 where: short stacking energy: -155.141 Base-Backbone interact. energy: 3.870 local terms energy: -196.448663 where: bonds (distance) C4'-P energy: -38.854 bonds (distance) P-C4' energy: -46.406 flat angles C4'-P-C4' energy: -34.955 flat angles P-C4'-P energy: -34.986 tors. eta vs tors. theta energy: -41.247 Dist. restrs. and SS energy: -124.200 (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: 7 ===================================== Write number: 122 Temperature: 1.050000 Total energy: -714.530340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.530340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.330340 (E_RNA) where: Base-Base interactions energy: -394.506 where: short stacking energy: -152.794 Base-Backbone interact. energy: 5.310 local terms energy: -201.134356 where: bonds (distance) C4'-P energy: -40.464 bonds (distance) P-C4' energy: -47.943 flat angles C4'-P-C4' energy: -35.916 flat angles P-C4'-P energy: -33.724 tors. eta vs tors. theta energy: -43.088 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 122 Temperature: 1.100000 Total energy: -713.646566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.646566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.446566 (E_RNA) where: Base-Base interactions energy: -397.565 where: short stacking energy: -148.368 Base-Backbone interact. energy: 5.142 local terms energy: -197.023300 where: bonds (distance) C4'-P energy: -38.356 bonds (distance) P-C4' energy: -47.231 flat angles C4'-P-C4' energy: -35.960 flat angles P-C4'-P energy: -33.481 tors. eta vs tors. theta energy: -41.995 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 122 Temperature: 1.150000 Total energy: -705.017793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.017793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.817793 (E_RNA) where: Base-Base interactions energy: -393.379 where: short stacking energy: -148.759 Base-Backbone interact. energy: 5.394 local terms energy: -192.833141 where: bonds (distance) C4'-P energy: -38.464 bonds (distance) P-C4' energy: -47.946 flat angles C4'-P-C4' energy: -35.082 flat angles P-C4'-P energy: -30.155 tors. eta vs tors. theta energy: -41.187 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 122 Temperature: 1.200000 Total energy: -707.432978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.432978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.232978 (E_RNA) where: Base-Base interactions energy: -391.092 where: short stacking energy: -142.297 Base-Backbone interact. energy: 4.419 local terms energy: -196.559295 where: bonds (distance) C4'-P energy: -39.529 bonds (distance) P-C4' energy: -47.489 flat angles C4'-P-C4' energy: -36.230 flat angles P-C4'-P energy: -32.373 tors. eta vs tors. theta energy: -40.938 Dist. restrs. and SS energy: -124.200 (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: 2 ===================================== Write number: 122 Temperature: 1.250000 Total energy: -707.295675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.295675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.095675 (E_RNA) where: Base-Base interactions energy: -390.262 where: short stacking energy: -150.151 Base-Backbone interact. energy: 5.327 local terms energy: -198.161166 where: bonds (distance) C4'-P energy: -40.133 bonds (distance) P-C4' energy: -48.176 flat angles C4'-P-C4' energy: -34.872 flat angles P-C4'-P energy: -32.923 tors. eta vs tors. theta energy: -42.059 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 122 Temperature: 1.300000 Total energy: -697.070227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.070227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.870227 (E_RNA) where: Base-Base interactions energy: -384.561 where: short stacking energy: -145.706 Base-Backbone interact. energy: 5.547 local terms energy: -193.856414 where: bonds (distance) C4'-P energy: -40.054 bonds (distance) P-C4' energy: -45.927 flat angles C4'-P-C4' energy: -35.068 flat angles P-C4'-P energy: -33.181 tors. eta vs tors. theta energy: -39.625 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 122 Temperature: 1.350000 Total energy: -715.648221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.648221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.448221 (E_RNA) where: Base-Base interactions energy: -402.418 where: short stacking energy: -149.448 Base-Backbone interact. energy: 5.340 local terms energy: -194.369930 where: bonds (distance) C4'-P energy: -38.742 bonds (distance) P-C4' energy: -44.622 flat angles C4'-P-C4' energy: -35.876 flat angles P-C4'-P energy: -32.324 tors. eta vs tors. theta energy: -42.806 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 123 Temperature: 0.900000 Total energy: -720.557372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.557372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.357372 (E_RNA) where: Base-Base interactions energy: -404.042 where: short stacking energy: -148.530 Base-Backbone interact. energy: 4.683 local terms energy: -196.998046 where: bonds (distance) C4'-P energy: -40.365 bonds (distance) P-C4' energy: -47.664 flat angles C4'-P-C4' energy: -33.922 flat angles P-C4'-P energy: -33.152 tors. eta vs tors. theta energy: -41.895 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 123 Temperature: 0.950000 Total energy: -714.471759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.471759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.271759 (E_RNA) where: Base-Base interactions energy: -398.860 where: short stacking energy: -152.191 Base-Backbone interact. energy: 5.446 local terms energy: -196.857915 where: bonds (distance) C4'-P energy: -40.240 bonds (distance) P-C4' energy: -47.946 flat angles C4'-P-C4' energy: -35.657 flat angles P-C4'-P energy: -32.462 tors. eta vs tors. theta energy: -40.552 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 123 Temperature: 1.000000 Total energy: -712.598621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.598621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.398621 (E_RNA) where: Base-Base interactions energy: -393.430 where: short stacking energy: -154.627 Base-Backbone interact. energy: 4.243 local terms energy: -199.211322 where: bonds (distance) C4'-P energy: -39.930 bonds (distance) P-C4' energy: -47.002 flat angles C4'-P-C4' energy: -35.711 flat angles P-C4'-P energy: -33.001 tors. eta vs tors. theta energy: -43.567 Dist. restrs. and SS energy: -124.200 (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: 123 Temperature: 1.050000 Total energy: -697.728570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.728570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.528570 (E_RNA) where: Base-Base interactions energy: -384.258 where: short stacking energy: -143.098 Base-Backbone interact. energy: 4.923 local terms energy: -194.193737 where: bonds (distance) C4'-P energy: -40.348 bonds (distance) P-C4' energy: -47.685 flat angles C4'-P-C4' energy: -35.265 flat angles P-C4'-P energy: -33.826 tors. eta vs tors. theta energy: -37.069 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 123 Temperature: 1.100000 Total energy: -709.796048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.796048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.596048 (E_RNA) where: Base-Base interactions energy: -395.123 where: short stacking energy: -141.695 Base-Backbone interact. energy: 5.390 local terms energy: -195.863853 where: bonds (distance) C4'-P energy: -39.007 bonds (distance) P-C4' energy: -47.023 flat angles C4'-P-C4' energy: -35.359 flat angles P-C4'-P energy: -33.999 tors. eta vs tors. theta energy: -40.476 Dist. restrs. and SS energy: -124.200 (S_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: 123 Temperature: 1.150000 Total energy: -708.584291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.584291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.384291 (E_RNA) where: Base-Base interactions energy: -391.564 where: short stacking energy: -148.953 Base-Backbone interact. energy: 3.714 local terms energy: -196.534079 where: bonds (distance) C4'-P energy: -39.611 bonds (distance) P-C4' energy: -47.431 flat angles C4'-P-C4' energy: -35.863 flat angles P-C4'-P energy: -31.383 tors. eta vs tors. theta energy: -42.246 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 123 Temperature: 1.200000 Total energy: -704.865551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.865551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.665551 (E_RNA) where: Base-Base interactions energy: -390.187 where: short stacking energy: -143.463 Base-Backbone interact. energy: 5.392 local terms energy: -195.869892 where: bonds (distance) C4'-P energy: -39.752 bonds (distance) P-C4' energy: -47.424 flat angles C4'-P-C4' energy: -36.561 flat angles P-C4'-P energy: -31.671 tors. eta vs tors. theta energy: -40.461 Dist. restrs. and SS energy: -124.200 (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: 5 ===================================== Write number: 123 Temperature: 1.250000 Total energy: -701.222342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.222342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.022342 (E_RNA) where: Base-Base interactions energy: -385.440 where: short stacking energy: -148.814 Base-Backbone interact. energy: 5.331 local terms energy: -196.912827 where: bonds (distance) C4'-P energy: -39.938 bonds (distance) P-C4' energy: -47.685 flat angles C4'-P-C4' energy: -35.892 flat angles P-C4'-P energy: -32.924 tors. eta vs tors. theta energy: -40.472 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 123 Temperature: 1.300000 Total energy: -701.560317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.560317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.360317 (E_RNA) where: Base-Base interactions energy: -388.927 where: short stacking energy: -151.472 Base-Backbone interact. energy: 4.619 local terms energy: -193.052049 where: bonds (distance) C4'-P energy: -40.472 bonds (distance) P-C4' energy: -42.667 flat angles C4'-P-C4' energy: -35.373 flat angles P-C4'-P energy: -31.738 tors. eta vs tors. theta energy: -42.802 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 123 Temperature: 1.350000 Total energy: -700.040308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.040308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.840308 (E_RNA) where: Base-Base interactions energy: -387.113 where: short stacking energy: -150.620 Base-Backbone interact. energy: 5.401 local terms energy: -194.128246 where: bonds (distance) C4'-P energy: -38.519 bonds (distance) P-C4' energy: -47.657 flat angles C4'-P-C4' energy: -35.811 flat angles P-C4'-P energy: -31.912 tors. eta vs tors. theta energy: -40.230 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 124 Temperature: 0.900000 Total energy: -717.030929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.030929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.830929 (E_RNA) where: Base-Base interactions energy: -395.331 where: short stacking energy: -153.731 Base-Backbone interact. energy: 4.319 local terms energy: -201.818841 where: bonds (distance) C4'-P energy: -40.356 bonds (distance) P-C4' energy: -47.399 flat angles C4'-P-C4' energy: -36.925 flat angles P-C4'-P energy: -33.812 tors. eta vs tors. theta energy: -43.327 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 124 Temperature: 0.950000 Total energy: -715.733156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.733156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.533156 (E_RNA) where: Base-Base interactions energy: -398.122 where: short stacking energy: -153.436 Base-Backbone interact. energy: 5.057 local terms energy: -198.467679 where: bonds (distance) C4'-P energy: -39.992 bonds (distance) P-C4' energy: -47.492 flat angles C4'-P-C4' energy: -36.591 flat angles P-C4'-P energy: -33.542 tors. eta vs tors. theta energy: -40.850 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 124 Temperature: 1.000000 Total energy: -703.442787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.442787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.242787 (E_RNA) where: Base-Base interactions energy: -386.796 where: short stacking energy: -151.693 Base-Backbone interact. energy: 5.275 local terms energy: -197.721434 where: bonds (distance) C4'-P energy: -40.464 bonds (distance) P-C4' energy: -46.998 flat angles C4'-P-C4' energy: -34.434 flat angles P-C4'-P energy: -33.693 tors. eta vs tors. theta energy: -42.132 Dist. restrs. and SS energy: -124.200 (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: 4 ===================================== Write number: 124 Temperature: 1.050000 Total energy: -713.975103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.975103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.775103 (E_RNA) where: Base-Base interactions energy: -396.313 where: short stacking energy: -148.250 Base-Backbone interact. energy: 5.331 local terms energy: -198.793079 where: bonds (distance) C4'-P energy: -38.800 bonds (distance) P-C4' energy: -47.950 flat angles C4'-P-C4' energy: -33.798 flat angles P-C4'-P energy: -33.711 tors. eta vs tors. theta energy: -44.535 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 124 Temperature: 1.100000 Total energy: -709.168827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.168827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.968827 (E_RNA) where: Base-Base interactions energy: -395.004 where: short stacking energy: -145.502 Base-Backbone interact. energy: 5.702 local terms energy: -195.666607 where: bonds (distance) C4'-P energy: -39.947 bonds (distance) P-C4' energy: -46.643 flat angles C4'-P-C4' energy: -34.327 flat angles P-C4'-P energy: -33.590 tors. eta vs tors. theta energy: -41.161 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 124 Temperature: 1.150000 Total energy: -711.483385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.483385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.283385 (E_RNA) where: Base-Base interactions energy: -395.298 where: short stacking energy: -153.653 Base-Backbone interact. energy: 5.290 local terms energy: -197.275620 where: bonds (distance) C4'-P energy: -40.472 bonds (distance) P-C4' energy: -46.192 flat angles C4'-P-C4' energy: -32.896 flat angles P-C4'-P energy: -33.516 tors. eta vs tors. theta energy: -44.200 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 124 Temperature: 1.200000 Total energy: -698.184642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.184642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.984642 (E_RNA) where: Base-Base interactions energy: -384.896 where: short stacking energy: -147.934 Base-Backbone interact. energy: 4.690 local terms energy: -193.778039 where: bonds (distance) C4'-P energy: -39.139 bonds (distance) P-C4' energy: -45.437 flat angles C4'-P-C4' energy: -34.472 flat angles P-C4'-P energy: -33.865 tors. eta vs tors. theta energy: -40.865 Dist. restrs. and SS energy: -124.200 (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: 10 ===================================== Write number: 124 Temperature: 1.250000 Total energy: -702.987287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.987287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.787287 (E_RNA) where: Base-Base interactions energy: -387.425 where: short stacking energy: -145.691 Base-Backbone interact. energy: 5.321 local terms energy: -196.683549 where: bonds (distance) C4'-P energy: -39.574 bonds (distance) P-C4' energy: -47.259 flat angles C4'-P-C4' energy: -34.771 flat angles P-C4'-P energy: -33.930 tors. eta vs tors. theta energy: -41.149 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 124 Temperature: 1.300000 Total energy: -708.872641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.872641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.672641 (E_RNA) where: Base-Base interactions energy: -392.095 where: short stacking energy: -153.271 Base-Backbone interact. energy: 5.039 local terms energy: -197.617219 where: bonds (distance) C4'-P energy: -38.705 bonds (distance) P-C4' energy: -47.918 flat angles C4'-P-C4' energy: -34.831 flat angles P-C4'-P energy: -33.647 tors. eta vs tors. theta energy: -42.517 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 124 Temperature: 1.350000 Total energy: -703.914382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.914382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.714382 (E_RNA) where: Base-Base interactions energy: -385.885 where: short stacking energy: -150.051 Base-Backbone interact. energy: 5.327 local terms energy: -199.156038 where: bonds (distance) C4'-P energy: -40.170 bonds (distance) P-C4' energy: -46.611 flat angles C4'-P-C4' energy: -36.464 flat angles P-C4'-P energy: -33.727 tors. eta vs tors. theta energy: -42.183 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 125 Temperature: 0.900000 Total energy: -716.102952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.102952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.902952 (E_RNA) where: Base-Base interactions energy: -397.938 where: short stacking energy: -154.224 Base-Backbone interact. energy: 5.395 local terms energy: -199.359851 where: bonds (distance) C4'-P energy: -39.938 bonds (distance) P-C4' energy: -46.747 flat angles C4'-P-C4' energy: -34.661 flat angles P-C4'-P energy: -34.930 tors. eta vs tors. theta energy: -43.084 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 125 Temperature: 0.950000 Total energy: -715.869207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.869207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.669207 (E_RNA) where: Base-Base interactions energy: -401.517 where: short stacking energy: -145.368 Base-Backbone interact. energy: 5.227 local terms energy: -195.379562 where: bonds (distance) C4'-P energy: -40.046 bonds (distance) P-C4' energy: -46.636 flat angles C4'-P-C4' energy: -35.054 flat angles P-C4'-P energy: -32.145 tors. eta vs tors. theta energy: -41.499 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 125 Temperature: 1.000000 Total energy: -714.382304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.382304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.182304 (E_RNA) where: Base-Base interactions energy: -397.387 where: short stacking energy: -150.999 Base-Backbone interact. energy: 5.447 local terms energy: -198.242147 where: bonds (distance) C4'-P energy: -39.815 bonds (distance) P-C4' energy: -46.533 flat angles C4'-P-C4' energy: -34.908 flat angles P-C4'-P energy: -32.528 tors. eta vs tors. theta energy: -44.459 Dist. restrs. and SS energy: -124.200 (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: 4 ===================================== Write number: 125 Temperature: 1.050000 Total energy: -713.458732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.458732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.258732 (E_RNA) where: Base-Base interactions energy: -397.922 where: short stacking energy: -148.250 Base-Backbone interact. energy: 5.384 local terms energy: -196.720965 where: bonds (distance) C4'-P energy: -40.348 bonds (distance) P-C4' energy: -47.496 flat angles C4'-P-C4' energy: -35.816 flat angles P-C4'-P energy: -31.471 tors. eta vs tors. theta energy: -41.590 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 125 Temperature: 1.100000 Total energy: -705.890279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.890279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.690279 (E_RNA) where: Base-Base interactions energy: -390.227 where: short stacking energy: -146.565 Base-Backbone interact. energy: 5.543 local terms energy: -197.006087 where: bonds (distance) C4'-P energy: -38.873 bonds (distance) P-C4' energy: -47.452 flat angles C4'-P-C4' energy: -36.906 flat angles P-C4'-P energy: -33.526 tors. eta vs tors. theta energy: -40.248 Dist. restrs. and SS energy: -124.200 (S_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: 125 Temperature: 1.150000 Total energy: -711.983084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.983084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.783084 (E_RNA) where: Base-Base interactions energy: -402.138 where: short stacking energy: -146.256 Base-Backbone interact. energy: 5.405 local terms energy: -191.050045 where: bonds (distance) C4'-P energy: -39.244 bonds (distance) P-C4' energy: -45.342 flat angles C4'-P-C4' energy: -32.172 flat angles P-C4'-P energy: -31.621 tors. eta vs tors. theta energy: -42.672 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 125 Temperature: 1.200000 Total energy: -710.244676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.244676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.044676 (E_RNA) where: Base-Base interactions energy: -392.046 where: short stacking energy: -153.152 Base-Backbone interact. energy: 4.512 local terms energy: -198.510321 where: bonds (distance) C4'-P energy: -39.503 bonds (distance) P-C4' energy: -46.765 flat angles C4'-P-C4' energy: -35.983 flat angles P-C4'-P energy: -33.838 tors. eta vs tors. theta energy: -42.420 Dist. restrs. and SS energy: -124.200 (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: 6 ===================================== Write number: 125 Temperature: 1.250000 Total energy: -711.254437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.254437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.054437 (E_RNA) where: Base-Base interactions energy: -396.690 where: short stacking energy: -152.888 Base-Backbone interact. energy: 5.329 local terms energy: -195.693509 where: bonds (distance) C4'-P energy: -39.165 bonds (distance) P-C4' energy: -47.231 flat angles C4'-P-C4' energy: -35.701 flat angles P-C4'-P energy: -30.617 tors. eta vs tors. theta energy: -42.979 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 125 Temperature: 1.300000 Total energy: -707.525953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.525953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.325953 (E_RNA) where: Base-Base interactions energy: -394.759 where: short stacking energy: -153.209 Base-Backbone interact. energy: 5.302 local terms energy: -193.868202 where: bonds (distance) C4'-P energy: -36.130 bonds (distance) P-C4' energy: -47.943 flat angles C4'-P-C4' energy: -34.989 flat angles P-C4'-P energy: -33.321 tors. eta vs tors. theta energy: -41.485 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 125 Temperature: 1.350000 Total energy: -703.057274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.057274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.857274 (E_RNA) where: Base-Base interactions energy: -391.089 where: short stacking energy: -148.581 Base-Backbone interact. energy: 5.433 local terms energy: -193.201288 where: bonds (distance) C4'-P energy: -39.512 bonds (distance) P-C4' energy: -47.689 flat angles C4'-P-C4' energy: -33.779 flat angles P-C4'-P energy: -31.750 tors. eta vs tors. theta energy: -40.471 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 126 Temperature: 0.900000 Total energy: -720.078034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.078034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.878034 (E_RNA) where: Base-Base interactions energy: -403.119 where: short stacking energy: -148.145 Base-Backbone interact. energy: 5.182 local terms energy: -197.940976 where: bonds (distance) C4'-P energy: -39.823 bonds (distance) P-C4' energy: -47.263 flat angles C4'-P-C4' energy: -36.208 flat angles P-C4'-P energy: -33.854 tors. eta vs tors. theta energy: -40.793 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 126 Temperature: 0.950000 Total energy: -712.668966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.668966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.468966 (E_RNA) where: Base-Base interactions energy: -394.977 where: short stacking energy: -152.386 Base-Backbone interact. energy: 5.173 local terms energy: -198.665608 where: bonds (distance) C4'-P energy: -37.931 bonds (distance) P-C4' energy: -48.176 flat angles C4'-P-C4' energy: -36.126 flat angles P-C4'-P energy: -34.037 tors. eta vs tors. theta energy: -42.396 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 126 Temperature: 1.000000 Total energy: -717.069838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.069838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.869838 (E_RNA) where: Base-Base interactions energy: -398.493 where: short stacking energy: -156.813 Base-Backbone interact. energy: 4.178 local terms energy: -198.554648 where: bonds (distance) C4'-P energy: -39.637 bonds (distance) P-C4' energy: -46.318 flat angles C4'-P-C4' energy: -36.331 flat angles P-C4'-P energy: -33.855 tors. eta vs tors. theta energy: -42.414 Dist. restrs. and SS energy: -124.200 (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: 1 ===================================== Write number: 126 Temperature: 1.050000 Total energy: -715.395098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.395098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.195098 (E_RNA) where: Base-Base interactions energy: -398.265 where: short stacking energy: -153.224 Base-Backbone interact. energy: 5.360 local terms energy: -198.290368 where: bonds (distance) C4'-P energy: -40.340 bonds (distance) P-C4' energy: -47.002 flat angles C4'-P-C4' energy: -35.561 flat angles P-C4'-P energy: -32.268 tors. eta vs tors. theta energy: -43.119 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 126 Temperature: 1.100000 Total energy: -715.708224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.708224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.508224 (E_RNA) where: Base-Base interactions energy: -397.881 where: short stacking energy: -154.452 Base-Backbone interact. energy: 5.324 local terms energy: -198.950827 where: bonds (distance) C4'-P energy: -40.240 bonds (distance) P-C4' energy: -45.072 flat angles C4'-P-C4' energy: -35.916 flat angles P-C4'-P energy: -34.570 tors. eta vs tors. theta energy: -43.152 Dist. restrs. and SS energy: -124.200 (S_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: 126 Temperature: 1.150000 Total energy: -711.235598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.235598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.035598 (E_RNA) where: Base-Base interactions energy: -396.753 where: short stacking energy: -154.012 Base-Backbone interact. energy: 5.271 local terms energy: -195.553407 where: bonds (distance) C4'-P energy: -37.843 bonds (distance) P-C4' energy: -47.713 flat angles C4'-P-C4' energy: -36.252 flat angles P-C4'-P energy: -31.094 tors. eta vs tors. theta energy: -42.651 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 126 Temperature: 1.200000 Total energy: -718.693677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.693677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.493677 (E_RNA) where: Base-Base interactions energy: -401.890 where: short stacking energy: -145.883 Base-Backbone interact. energy: 4.632 local terms energy: -197.235851 where: bonds (distance) C4'-P energy: -39.152 bonds (distance) P-C4' energy: -47.431 flat angles C4'-P-C4' energy: -35.400 flat angles P-C4'-P energy: -34.149 tors. eta vs tors. theta energy: -41.104 Dist. restrs. and SS energy: -124.200 (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: 126 Temperature: 1.250000 Total energy: -710.731512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.731512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.531512 (E_RNA) where: Base-Base interactions energy: -393.494 where: short stacking energy: -152.427 Base-Backbone interact. energy: 5.408 local terms energy: -198.445563 where: bonds (distance) C4'-P energy: -39.637 bonds (distance) P-C4' energy: -46.406 flat angles C4'-P-C4' energy: -36.265 flat angles P-C4'-P energy: -32.974 tors. eta vs tors. theta energy: -43.163 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 126 Temperature: 1.300000 Total energy: -703.966406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.966406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.766406 (E_RNA) where: Base-Base interactions energy: -394.124 where: short stacking energy: -143.617 Base-Backbone interact. energy: 5.296 local terms energy: -190.937518 where: bonds (distance) C4'-P energy: -38.134 bonds (distance) P-C4' energy: -46.548 flat angles C4'-P-C4' energy: -35.494 flat angles P-C4'-P energy: -31.237 tors. eta vs tors. theta energy: -39.525 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 126 Temperature: 1.350000 Total energy: -702.470774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.470774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.270774 (E_RNA) where: Base-Base interactions energy: -398.227 where: short stacking energy: -140.812 Base-Backbone interact. energy: 5.454 local terms energy: -185.497606 where: bonds (distance) C4'-P energy: -37.206 bonds (distance) P-C4' energy: -46.579 flat angles C4'-P-C4' energy: -30.586 flat angles P-C4'-P energy: -30.915 tors. eta vs tors. theta energy: -40.212 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 127 Temperature: 0.900000 Total energy: -716.266263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.266263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.066263 (E_RNA) where: Base-Base interactions energy: -400.927 where: short stacking energy: -152.073 Base-Backbone interact. energy: 5.292 local terms energy: -196.430937 where: bonds (distance) C4'-P energy: -39.583 bonds (distance) P-C4' energy: -47.682 flat angles C4'-P-C4' energy: -34.608 flat angles P-C4'-P energy: -31.680 tors. eta vs tors. theta energy: -42.878 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 127 Temperature: 0.950000 Total energy: -715.787176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.787176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.587176 (E_RNA) where: Base-Base interactions energy: -397.473 where: short stacking energy: -151.980 Base-Backbone interact. energy: 5.396 local terms energy: -199.509688 where: bonds (distance) C4'-P energy: -36.672 bonds (distance) P-C4' energy: -48.172 flat angles C4'-P-C4' energy: -36.155 flat angles P-C4'-P energy: -34.798 tors. eta vs tors. theta energy: -43.713 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 127 Temperature: 1.000000 Total energy: -717.350598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.350598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.150598 (E_RNA) where: Base-Base interactions energy: -402.424 where: short stacking energy: -156.572 Base-Backbone interact. energy: 5.450 local terms energy: -196.176084 where: bonds (distance) C4'-P energy: -40.356 bonds (distance) P-C4' energy: -45.226 flat angles C4'-P-C4' energy: -34.742 flat angles P-C4'-P energy: -32.296 tors. eta vs tors. theta energy: -43.556 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 127 Temperature: 1.050000 Total energy: -707.387618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.387618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.187618 (E_RNA) where: Base-Base interactions energy: -390.494 where: short stacking energy: -155.184 Base-Backbone interact. energy: 5.334 local terms energy: -198.027604 where: bonds (distance) C4'-P energy: -39.690 bonds (distance) P-C4' energy: -47.692 flat angles C4'-P-C4' energy: -35.777 flat angles P-C4'-P energy: -32.314 tors. eta vs tors. theta energy: -42.555 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 127 Temperature: 1.100000 Total energy: -715.000302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.000302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.800302 (E_RNA) where: Base-Base interactions energy: -397.776 where: short stacking energy: -155.630 Base-Backbone interact. energy: 5.640 local terms energy: -198.664139 where: bonds (distance) C4'-P energy: -39.823 bonds (distance) P-C4' energy: -47.030 flat angles C4'-P-C4' energy: -37.145 flat angles P-C4'-P energy: -31.962 tors. eta vs tors. theta energy: -42.705 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 127 Temperature: 1.150000 Total energy: -718.419642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.419642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.219642 (E_RNA) where: Base-Base interactions energy: -403.518 where: short stacking energy: -149.346 Base-Backbone interact. energy: 5.426 local terms energy: -196.128023 where: bonds (distance) C4'-P energy: -40.124 bonds (distance) P-C4' energy: -46.977 flat angles C4'-P-C4' energy: -35.089 flat angles P-C4'-P energy: -33.563 tors. eta vs tors. theta energy: -40.375 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 127 Temperature: 1.200000 Total energy: -706.577257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.577257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.377257 (E_RNA) where: Base-Base interactions energy: -389.436 where: short stacking energy: -142.626 Base-Backbone interact. energy: 5.251 local terms energy: -198.192002 where: bonds (distance) C4'-P energy: -40.170 bonds (distance) P-C4' energy: -47.946 flat angles C4'-P-C4' energy: -36.665 flat angles P-C4'-P energy: -33.365 tors. eta vs tors. theta energy: -40.045 Dist. restrs. and SS energy: -124.200 (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: 127 Temperature: 1.250000 Total energy: -709.535758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.535758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.335758 (E_RNA) where: Base-Base interactions energy: -397.531 where: short stacking energy: -154.151 Base-Backbone interact. energy: 5.347 local terms energy: -193.151133 where: bonds (distance) C4'-P energy: -37.699 bonds (distance) P-C4' energy: -47.943 flat angles C4'-P-C4' energy: -34.728 flat angles P-C4'-P energy: -30.514 tors. eta vs tors. theta energy: -42.267 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 127 Temperature: 1.300000 Total energy: -703.895039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.895039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.695039 (E_RNA) where: Base-Base interactions energy: -396.155 where: short stacking energy: -144.275 Base-Backbone interact. energy: 5.328 local terms energy: -188.867446 where: bonds (distance) C4'-P energy: -36.961 bonds (distance) P-C4' energy: -47.946 flat angles C4'-P-C4' energy: -34.475 flat angles P-C4'-P energy: -30.707 tors. eta vs tors. theta energy: -38.778 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 127 Temperature: 1.350000 Total energy: -698.497027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.497027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.297027 (E_RNA) where: Base-Base interactions energy: -383.563 where: short stacking energy: -150.115 Base-Backbone interact. energy: 5.332 local terms energy: -196.066277 where: bonds (distance) C4'-P energy: -38.821 bonds (distance) P-C4' energy: -45.244 flat angles C4'-P-C4' energy: -34.933 flat angles P-C4'-P energy: -33.857 tors. eta vs tors. theta energy: -43.211 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 128 Temperature: 0.900000 Total energy: -713.666752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.666752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.466752 (E_RNA) where: Base-Base interactions energy: -397.373 where: short stacking energy: -147.312 Base-Backbone interact. energy: 4.930 local terms energy: -197.023533 where: bonds (distance) C4'-P energy: -40.456 bonds (distance) P-C4' energy: -46.903 flat angles C4'-P-C4' energy: -36.039 flat angles P-C4'-P energy: -31.283 tors. eta vs tors. theta energy: -42.343 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 128 Temperature: 0.950000 Total energy: -714.605149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.605149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.405149 (E_RNA) where: Base-Base interactions energy: -396.701 where: short stacking energy: -150.405 Base-Backbone interact. energy: 5.306 local terms energy: -199.009703 where: bonds (distance) C4'-P energy: -40.232 bonds (distance) P-C4' energy: -46.790 flat angles C4'-P-C4' energy: -35.499 flat angles P-C4'-P energy: -34.366 tors. eta vs tors. theta energy: -42.122 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 128 Temperature: 1.000000 Total energy: -711.240164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.240164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.040164 (E_RNA) where: Base-Base interactions energy: -399.463 where: short stacking energy: -146.713 Base-Backbone interact. energy: 4.747 local terms energy: -192.324434 where: bonds (distance) C4'-P energy: -35.385 bonds (distance) P-C4' energy: -47.235 flat angles C4'-P-C4' energy: -34.791 flat angles P-C4'-P energy: -31.941 tors. eta vs tors. theta energy: -42.973 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 128 Temperature: 1.050000 Total energy: -714.432613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.432613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.232613 (E_RNA) where: Base-Base interactions energy: -399.748 where: short stacking energy: -156.019 Base-Backbone interact. energy: 5.126 local terms energy: -195.610466 where: bonds (distance) C4'-P energy: -37.612 bonds (distance) P-C4' energy: -45.298 flat angles C4'-P-C4' energy: -36.053 flat angles P-C4'-P energy: -34.512 tors. eta vs tors. theta energy: -42.135 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 128 Temperature: 1.100000 Total energy: -719.684553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.684553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.484553 (E_RNA) where: Base-Base interactions energy: -401.688 where: short stacking energy: -147.212 Base-Backbone interact. energy: 5.289 local terms energy: -199.086061 where: bonds (distance) C4'-P energy: -40.054 bonds (distance) P-C4' energy: -47.925 flat angles C4'-P-C4' energy: -36.219 flat angles P-C4'-P energy: -33.633 tors. eta vs tors. theta energy: -41.255 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 128 Temperature: 1.150000 Total energy: -712.278138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.278138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.078138 (E_RNA) where: Base-Base interactions energy: -397.649 where: short stacking energy: -153.401 Base-Backbone interact. energy: 5.322 local terms energy: -195.751321 where: bonds (distance) C4'-P energy: -37.703 bonds (distance) P-C4' energy: -47.002 flat angles C4'-P-C4' energy: -35.582 flat angles P-C4'-P energy: -32.791 tors. eta vs tors. theta energy: -42.673 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 128 Temperature: 1.200000 Total energy: -709.726519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.726519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.526519 (E_RNA) where: Base-Base interactions energy: -395.029 where: short stacking energy: -140.407 Base-Backbone interact. energy: 6.029 local terms energy: -196.526655 where: bonds (distance) C4'-P energy: -39.839 bonds (distance) P-C4' energy: -47.431 flat angles C4'-P-C4' energy: -34.930 flat angles P-C4'-P energy: -33.872 tors. eta vs tors. theta energy: -40.454 Dist. restrs. and SS energy: -124.200 (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: 3 ===================================== Write number: 128 Temperature: 1.250000 Total energy: -716.033465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.033465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.833465 (E_RNA) where: Base-Base interactions energy: -400.806 where: short stacking energy: -144.225 Base-Backbone interact. energy: 5.255 local terms energy: -196.281628 where: bonds (distance) C4'-P energy: -39.343 bonds (distance) P-C4' energy: -47.692 flat angles C4'-P-C4' energy: -36.268 flat angles P-C4'-P energy: -32.145 tors. eta vs tors. theta energy: -40.834 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 128 Temperature: 1.300000 Total energy: -711.239187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.239187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.039187 (E_RNA) where: Base-Base interactions energy: -397.229 where: short stacking energy: -143.969 Base-Backbone interact. energy: 5.246 local terms energy: -195.056577 where: bonds (distance) C4'-P energy: -38.845 bonds (distance) P-C4' energy: -47.710 flat angles C4'-P-C4' energy: -36.082 flat angles P-C4'-P energy: -32.830 tors. eta vs tors. theta energy: -39.589 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 128 Temperature: 1.350000 Total energy: -709.285273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.285273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.085273 (E_RNA) where: Base-Base interactions energy: -393.544 where: short stacking energy: -153.633 Base-Backbone interact. energy: 5.268 local terms energy: -196.809175 where: bonds (distance) C4'-P energy: -39.930 bonds (distance) P-C4' energy: -46.382 flat angles C4'-P-C4' energy: -36.109 flat angles P-C4'-P energy: -31.556 tors. eta vs tors. theta energy: -42.833 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 129 Temperature: 0.900000 Total energy: -715.116748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.116748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.916748 (E_RNA) where: Base-Base interactions energy: -399.186 where: short stacking energy: -150.625 Base-Backbone interact. energy: 5.402 local terms energy: -197.132855 where: bonds (distance) C4'-P energy: -36.625 bonds (distance) P-C4' energy: -48.182 flat angles C4'-P-C4' energy: -36.269 flat angles P-C4'-P energy: -31.730 tors. eta vs tors. theta energy: -44.326 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 129 Temperature: 0.950000 Total energy: -711.119611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.119611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.919611 (E_RNA) where: Base-Base interactions energy: -397.047 where: short stacking energy: -149.461 Base-Backbone interact. energy: 5.403 local terms energy: -195.275343 where: bonds (distance) C4'-P energy: -39.214 bonds (distance) P-C4' energy: -47.496 flat angles C4'-P-C4' energy: -35.341 flat angles P-C4'-P energy: -32.463 tors. eta vs tors. theta energy: -40.761 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 129 Temperature: 1.000000 Total energy: -716.020487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.020487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.820487 (E_RNA) where: Base-Base interactions energy: -398.133 where: short stacking energy: -152.930 Base-Backbone interact. energy: 5.297 local terms energy: -198.984457 where: bonds (distance) C4'-P energy: -40.480 bonds (distance) P-C4' energy: -48.179 flat angles C4'-P-C4' energy: -34.486 flat angles P-C4'-P energy: -33.200 tors. eta vs tors. theta energy: -42.639 Dist. restrs. and SS energy: -124.200 (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: 6 ===================================== Write number: 129 Temperature: 1.050000 Total energy: -710.574860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.574860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.374860 (E_RNA) where: Base-Base interactions energy: -396.316 where: short stacking energy: -144.022 Base-Backbone interact. energy: 7.001 local terms energy: -197.060134 where: bonds (distance) C4'-P energy: -39.244 bonds (distance) P-C4' energy: -47.263 flat angles C4'-P-C4' energy: -35.986 flat angles P-C4'-P energy: -31.472 tors. eta vs tors. theta energy: -43.096 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 129 Temperature: 1.100000 Total energy: -719.930390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.930390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.730390 (E_RNA) where: Base-Base interactions energy: -403.941 where: short stacking energy: -149.445 Base-Backbone interact. energy: 5.219 local terms energy: -197.008327 where: bonds (distance) C4'-P energy: -39.876 bonds (distance) P-C4' energy: -47.657 flat angles C4'-P-C4' energy: -35.505 flat angles P-C4'-P energy: -33.218 tors. eta vs tors. theta energy: -40.752 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 129 Temperature: 1.150000 Total energy: -700.987821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.987821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.787821 (E_RNA) where: Base-Base interactions energy: -388.358 where: short stacking energy: -140.218 Base-Backbone interact. energy: 5.335 local terms energy: -193.764738 where: bonds (distance) C4'-P energy: -38.618 bonds (distance) P-C4' energy: -47.263 flat angles C4'-P-C4' energy: -36.636 flat angles P-C4'-P energy: -32.110 tors. eta vs tors. theta energy: -39.138 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 129 Temperature: 1.200000 Total energy: -705.730149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.730149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.530149 (E_RNA) where: Base-Base interactions energy: -387.988 where: short stacking energy: -150.771 Base-Backbone interact. energy: 2.879 local terms energy: -196.421187 where: bonds (distance) C4'-P energy: -39.119 bonds (distance) P-C4' energy: -47.496 flat angles C4'-P-C4' energy: -35.482 flat angles P-C4'-P energy: -30.803 tors. eta vs tors. theta energy: -43.522 Dist. restrs. and SS energy: -124.200 (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: 3 ===================================== Write number: 129 Temperature: 1.250000 Total energy: -718.132700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.132700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.932700 (E_RNA) where: Base-Base interactions energy: -399.913 where: short stacking energy: -148.216 Base-Backbone interact. energy: 5.238 local terms energy: -199.257796 where: bonds (distance) C4'-P energy: -40.373 bonds (distance) P-C4' energy: -48.176 flat angles C4'-P-C4' energy: -37.044 flat angles P-C4'-P energy: -32.231 tors. eta vs tors. theta energy: -41.435 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 129 Temperature: 1.300000 Total energy: -705.521419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.521419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.321419 (E_RNA) where: Base-Base interactions energy: -392.905 where: short stacking energy: -151.613 Base-Backbone interact. energy: 5.190 local terms energy: -193.606528 where: bonds (distance) C4'-P energy: -38.341 bonds (distance) P-C4' energy: -47.664 flat angles C4'-P-C4' energy: -34.767 flat angles P-C4'-P energy: -31.471 tors. eta vs tors. theta energy: -41.364 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 129 Temperature: 1.350000 Total energy: -701.331357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.331357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.131357 (E_RNA) where: Base-Base interactions energy: -386.993 where: short stacking energy: -145.642 Base-Backbone interact. energy: 4.831 local terms energy: -194.969296 where: bonds (distance) C4'-P energy: -39.831 bonds (distance) P-C4' energy: -47.452 flat angles C4'-P-C4' energy: -33.194 flat angles P-C4'-P energy: -32.999 tors. eta vs tors. theta energy: -41.493 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 130 Temperature: 0.900000 Total energy: -705.403014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.403014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.203014 (E_RNA) where: Base-Base interactions energy: -389.444 where: short stacking energy: -149.907 Base-Backbone interact. energy: 5.262 local terms energy: -197.020844 where: bonds (distance) C4'-P energy: -39.938 bonds (distance) P-C4' energy: -47.921 flat angles C4'-P-C4' energy: -34.900 flat angles P-C4'-P energy: -34.851 tors. eta vs tors. theta energy: -39.410 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 130 Temperature: 0.950000 Total energy: -708.785590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.785590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.585590 (E_RNA) where: Base-Base interactions energy: -393.833 where: short stacking energy: -149.254 Base-Backbone interact. energy: 4.655 local terms energy: -195.408283 where: bonds (distance) C4'-P energy: -40.162 bonds (distance) P-C4' energy: -47.256 flat angles C4'-P-C4' energy: -34.513 flat angles P-C4'-P energy: -32.644 tors. eta vs tors. theta energy: -40.833 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 130 Temperature: 1.000000 Total energy: -713.252604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.252604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.052604 (E_RNA) where: Base-Base interactions energy: -400.394 where: short stacking energy: -144.940 Base-Backbone interact. energy: 5.337 local terms energy: -193.995780 where: bonds (distance) C4'-P energy: -38.896 bonds (distance) P-C4' energy: -45.336 flat angles C4'-P-C4' energy: -35.802 flat angles P-C4'-P energy: -32.163 tors. eta vs tors. theta energy: -41.799 Dist. restrs. and SS energy: -124.200 (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: 130 Temperature: 1.050000 Total energy: -715.405065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.405065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.205065 (E_RNA) where: Base-Base interactions energy: -396.612 where: short stacking energy: -156.472 Base-Backbone interact. energy: 3.517 local terms energy: -198.110519 where: bonds (distance) C4'-P energy: -38.163 bonds (distance) P-C4' energy: -47.921 flat angles C4'-P-C4' energy: -36.547 flat angles P-C4'-P energy: -33.489 tors. eta vs tors. theta energy: -41.990 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 130 Temperature: 1.100000 Total energy: -706.100564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.100564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.900564 (E_RNA) where: Base-Base interactions energy: -391.134 where: short stacking energy: -142.621 Base-Backbone interact. energy: 5.530 local terms energy: -196.296108 where: bonds (distance) C4'-P energy: -39.645 bonds (distance) P-C4' energy: -47.428 flat angles C4'-P-C4' energy: -35.725 flat angles P-C4'-P energy: -33.605 tors. eta vs tors. theta energy: -39.894 Dist. restrs. and SS energy: -124.200 (S_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: 130 Temperature: 1.150000 Total energy: -715.929182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.929182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.729182 (E_RNA) where: Base-Base interactions energy: -400.440 where: short stacking energy: -149.855 Base-Backbone interact. energy: 5.178 local terms energy: -196.467676 where: bonds (distance) C4'-P energy: -38.680 bonds (distance) P-C4' energy: -47.943 flat angles C4'-P-C4' energy: -35.560 flat angles P-C4'-P energy: -32.139 tors. eta vs tors. theta energy: -42.146 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 130 Temperature: 1.200000 Total energy: -714.388953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.388953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.188953 (E_RNA) where: Base-Base interactions energy: -396.337 where: short stacking energy: -154.722 Base-Backbone interact. energy: 5.331 local terms energy: -199.182937 where: bonds (distance) C4'-P energy: -39.255 bonds (distance) P-C4' energy: -47.707 flat angles C4'-P-C4' energy: -36.375 flat angles P-C4'-P energy: -32.868 tors. eta vs tors. theta energy: -42.978 Dist. restrs. and SS energy: -124.200 (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: 1 ===================================== Write number: 130 Temperature: 1.250000 Total energy: -706.936879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.936879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.736879 (E_RNA) where: Base-Base interactions energy: -392.320 where: short stacking energy: -152.954 Base-Backbone interact. energy: 5.022 local terms energy: -195.438670 where: bonds (distance) C4'-P energy: -36.999 bonds (distance) P-C4' energy: -46.719 flat angles C4'-P-C4' energy: -35.358 flat angles P-C4'-P energy: -34.883 tors. eta vs tors. theta energy: -41.479 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 130 Temperature: 1.300000 Total energy: -704.043940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.043940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.843940 (E_RNA) where: Base-Base interactions energy: -385.672 where: short stacking energy: -150.247 Base-Backbone interact. energy: 4.310 local terms energy: -198.481464 where: bonds (distance) C4'-P energy: -39.309 bonds (distance) P-C4' energy: -46.576 flat angles C4'-P-C4' energy: -35.664 flat angles P-C4'-P energy: -35.196 tors. eta vs tors. theta energy: -41.737 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 130 Temperature: 1.350000 Total energy: -703.194447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.194447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.994447 (E_RNA) where: Base-Base interactions energy: -390.091 where: short stacking energy: -151.603 Base-Backbone interact. energy: 5.187 local terms energy: -194.090336 where: bonds (distance) C4'-P energy: -39.433 bonds (distance) P-C4' energy: -47.139 flat angles C4'-P-C4' energy: -33.521 flat angles P-C4'-P energy: -34.358 tors. eta vs tors. theta energy: -39.638 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 131 Temperature: 0.900000 Total energy: -715.243034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.243034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.043034 (E_RNA) where: Base-Base interactions energy: -396.862 where: short stacking energy: -151.918 Base-Backbone interact. energy: 5.010 local terms energy: -199.191905 where: bonds (distance) C4'-P energy: -39.834 bonds (distance) P-C4' energy: -46.998 flat angles C4'-P-C4' energy: -35.637 flat angles P-C4'-P energy: -34.530 tors. eta vs tors. theta energy: -42.192 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 131 Temperature: 0.950000 Total energy: -709.876090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.876090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.676090 (E_RNA) where: Base-Base interactions energy: -391.799 where: short stacking energy: -153.142 Base-Backbone interact. energy: 5.395 local terms energy: -199.271965 where: bonds (distance) C4'-P energy: -39.831 bonds (distance) P-C4' energy: -47.946 flat angles C4'-P-C4' energy: -37.233 flat angles P-C4'-P energy: -33.856 tors. eta vs tors. theta energy: -40.406 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 131 Temperature: 1.000000 Total energy: -715.242604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.242604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.042604 (E_RNA) where: Base-Base interactions energy: -396.803 where: short stacking energy: -152.135 Base-Backbone interact. energy: 5.303 local terms energy: -199.542721 where: bonds (distance) C4'-P energy: -39.876 bonds (distance) P-C4' energy: -47.915 flat angles C4'-P-C4' energy: -35.783 flat angles P-C4'-P energy: -33.042 tors. eta vs tors. theta energy: -42.927 Dist. restrs. and SS energy: -124.200 (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: 7 ===================================== Write number: 131 Temperature: 1.050000 Total energy: -713.386816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.386816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.186816 (E_RNA) where: Base-Base interactions energy: -398.683 where: short stacking energy: -148.352 Base-Backbone interact. energy: 5.406 local terms energy: -195.910081 where: bonds (distance) C4'-P energy: -38.576 bonds (distance) P-C4' energy: -47.496 flat angles C4'-P-C4' energy: -34.911 flat angles P-C4'-P energy: -32.060 tors. eta vs tors. theta energy: -42.867 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 131 Temperature: 1.100000 Total energy: -710.250194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.250194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.050194 (E_RNA) where: Base-Base interactions energy: -395.824 where: short stacking energy: -140.507 Base-Backbone interact. energy: 5.278 local terms energy: -195.503815 where: bonds (distance) C4'-P energy: -38.705 bonds (distance) P-C4' energy: -47.406 flat angles C4'-P-C4' energy: -35.546 flat angles P-C4'-P energy: -35.367 tors. eta vs tors. theta energy: -38.480 Dist. restrs. and SS energy: -124.200 (S_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: 131 Temperature: 1.150000 Total energy: -709.894253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.894253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.694253 (E_RNA) where: Base-Base interactions energy: -392.652 where: short stacking energy: -153.694 Base-Backbone interact. energy: 4.332 local terms energy: -197.373940 where: bonds (distance) C4'-P energy: -39.876 bonds (distance) P-C4' energy: -46.872 flat angles C4'-P-C4' energy: -35.016 flat angles P-C4'-P energy: -34.108 tors. eta vs tors. theta energy: -41.502 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 131 Temperature: 1.200000 Total energy: -703.370474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.370474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.170474 (E_RNA) where: Base-Base interactions energy: -393.957 where: short stacking energy: -145.662 Base-Backbone interact. energy: 5.331 local terms energy: -190.544927 where: bonds (distance) C4'-P energy: -39.545 bonds (distance) P-C4' energy: -47.689 flat angles C4'-P-C4' energy: -29.939 flat angles P-C4'-P energy: -33.100 tors. eta vs tors. theta energy: -40.271 Dist. restrs. and SS energy: -124.200 (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: 2 ===================================== Write number: 131 Temperature: 1.250000 Total energy: -707.334345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.334345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.134345 (E_RNA) where: Base-Base interactions energy: -393.289 where: short stacking energy: -147.398 Base-Backbone interact. energy: 4.830 local terms energy: -194.676056 where: bonds (distance) C4'-P energy: -40.472 bonds (distance) P-C4' energy: -46.382 flat angles C4'-P-C4' energy: -36.177 flat angles P-C4'-P energy: -32.107 tors. eta vs tors. theta energy: -39.538 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 131 Temperature: 1.300000 Total energy: -702.040796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.040796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.840796 (E_RNA) where: Base-Base interactions energy: -389.058 where: short stacking energy: -143.850 Base-Backbone interact. energy: 5.463 local terms energy: -194.245591 where: bonds (distance) C4'-P energy: -39.379 bonds (distance) P-C4' energy: -47.921 flat angles C4'-P-C4' energy: -34.367 flat angles P-C4'-P energy: -33.660 tors. eta vs tors. theta energy: -38.918 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 131 Temperature: 1.350000 Total energy: -692.858847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.858847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.658847 (E_RNA) where: Base-Base interactions energy: -385.276 where: short stacking energy: -147.341 Base-Backbone interact. energy: 5.410 local terms energy: -188.792385 where: bonds (distance) C4'-P energy: -36.315 bonds (distance) P-C4' energy: -47.915 flat angles C4'-P-C4' energy: -35.798 flat angles P-C4'-P energy: -27.402 tors. eta vs tors. theta energy: -41.363 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 132 Temperature: 0.900000 Total energy: -718.578648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.578648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.378648 (E_RNA) where: Base-Base interactions energy: -403.682 where: short stacking energy: -155.903 Base-Backbone interact. energy: 5.460 local terms energy: -196.157626 where: bonds (distance) C4'-P energy: -40.170 bonds (distance) P-C4' energy: -47.167 flat angles C4'-P-C4' energy: -35.525 flat angles P-C4'-P energy: -31.254 tors. eta vs tors. theta energy: -42.042 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 132 Temperature: 0.950000 Total energy: -715.946413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.946413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.746413 (E_RNA) where: Base-Base interactions energy: -397.248 where: short stacking energy: -151.071 Base-Backbone interact. energy: 4.677 local terms energy: -199.176098 where: bonds (distance) C4'-P energy: -38.572 bonds (distance) P-C4' energy: -47.950 flat angles C4'-P-C4' energy: -36.019 flat angles P-C4'-P energy: -33.217 tors. eta vs tors. theta energy: -43.418 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 132 Temperature: 1.000000 Total energy: -714.451333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.451333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.251333 (E_RNA) where: Base-Base interactions energy: -398.545 where: short stacking energy: -148.891 Base-Backbone interact. energy: 5.443 local terms energy: -197.149323 where: bonds (distance) C4'-P energy: -40.456 bonds (distance) P-C4' energy: -47.023 flat angles C4'-P-C4' energy: -34.863 flat angles P-C4'-P energy: -29.974 tors. eta vs tors. theta energy: -44.834 Dist. restrs. and SS energy: -124.200 (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: 6 ===================================== Write number: 132 Temperature: 1.050000 Total energy: -709.406514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.406514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.206514 (E_RNA) where: Base-Base interactions energy: -393.862 where: short stacking energy: -141.183 Base-Backbone interact. energy: 6.095 local terms energy: -197.438950 where: bonds (distance) C4'-P energy: -39.653 bonds (distance) P-C4' energy: -47.918 flat angles C4'-P-C4' energy: -35.696 flat angles P-C4'-P energy: -31.606 tors. eta vs tors. theta energy: -42.566 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 132 Temperature: 1.100000 Total energy: -714.365108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.365108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.165108 (E_RNA) where: Base-Base interactions energy: -402.249 where: short stacking energy: -146.874 Base-Backbone interact. energy: 5.323 local terms energy: -193.239089 where: bonds (distance) C4'-P energy: -40.216 bonds (distance) P-C4' energy: -47.238 flat angles C4'-P-C4' energy: -33.627 flat angles P-C4'-P energy: -31.064 tors. eta vs tors. theta energy: -41.094 Dist. restrs. and SS energy: -124.200 (S_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: 132 Temperature: 1.150000 Total energy: -707.376131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.376131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.176131 (E_RNA) where: Base-Base interactions energy: -396.093 where: short stacking energy: -143.557 Base-Backbone interact. energy: 5.320 local terms energy: -192.402756 where: bonds (distance) C4'-P energy: -34.776 bonds (distance) P-C4' energy: -46.931 flat angles C4'-P-C4' energy: -34.843 flat angles P-C4'-P energy: -34.953 tors. eta vs tors. theta energy: -40.899 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 132 Temperature: 1.200000 Total energy: -711.190513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.190513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.990513 (E_RNA) where: Base-Base interactions energy: -394.693 where: short stacking energy: -152.339 Base-Backbone interact. energy: 5.275 local terms energy: -197.572160 where: bonds (distance) C4'-P energy: -40.240 bonds (distance) P-C4' energy: -47.657 flat angles C4'-P-C4' energy: -34.437 flat angles P-C4'-P energy: -32.881 tors. eta vs tors. theta energy: -42.357 Dist. restrs. and SS energy: -124.200 (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: 3 ===================================== Write number: 132 Temperature: 1.250000 Total energy: -702.266287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.266287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.066287 (E_RNA) where: Base-Base interactions energy: -388.543 where: short stacking energy: -146.503 Base-Backbone interact. energy: 4.688 local terms energy: -194.211177 where: bonds (distance) C4'-P energy: -37.922 bonds (distance) P-C4' energy: -48.182 flat angles C4'-P-C4' energy: -34.627 flat angles P-C4'-P energy: -34.102 tors. eta vs tors. theta energy: -39.377 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 132 Temperature: 1.300000 Total energy: -708.153860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.153860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.953860 (E_RNA) where: Base-Base interactions energy: -393.172 where: short stacking energy: -151.347 Base-Backbone interact. energy: 5.287 local terms energy: -196.069237 where: bonds (distance) C4'-P energy: -38.758 bonds (distance) P-C4' energy: -47.689 flat angles C4'-P-C4' energy: -35.807 flat angles P-C4'-P energy: -30.994 tors. eta vs tors. theta energy: -42.822 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 132 Temperature: 1.350000 Total energy: -703.149863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.149863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.949863 (E_RNA) where: Base-Base interactions energy: -386.770 where: short stacking energy: -145.435 Base-Backbone interact. energy: 5.071 local terms energy: -197.250310 where: bonds (distance) C4'-P energy: -39.843 bonds (distance) P-C4' energy: -47.685 flat angles C4'-P-C4' energy: -34.453 flat angles P-C4'-P energy: -32.416 tors. eta vs tors. theta energy: -42.853 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 133 Temperature: 0.900000 Total energy: -716.630011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.630011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.430011 (E_RNA) where: Base-Base interactions energy: -397.672 where: short stacking energy: -154.927 Base-Backbone interact. energy: 5.345 local terms energy: -200.103939 where: bonds (distance) C4'-P energy: -39.806 bonds (distance) P-C4' energy: -47.660 flat angles C4'-P-C4' energy: -35.596 flat angles P-C4'-P energy: -34.456 tors. eta vs tors. theta energy: -42.586 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 133 Temperature: 0.950000 Total energy: -710.368805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.368805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.168805 (E_RNA) where: Base-Base interactions energy: -393.252 where: short stacking energy: -152.902 Base-Backbone interact. energy: 5.431 local terms energy: -198.347942 where: bonds (distance) C4'-P energy: -39.023 bonds (distance) P-C4' energy: -47.459 flat angles C4'-P-C4' energy: -36.685 flat angles P-C4'-P energy: -33.081 tors. eta vs tors. theta energy: -42.100 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 133 Temperature: 1.000000 Total energy: -713.159211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.159211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.959211 (E_RNA) where: Base-Base interactions energy: -396.562 where: short stacking energy: -145.188 Base-Backbone interact. energy: 5.349 local terms energy: -197.745769 where: bonds (distance) C4'-P energy: -37.214 bonds (distance) P-C4' energy: -47.489 flat angles C4'-P-C4' energy: -36.164 flat angles P-C4'-P energy: -33.210 tors. eta vs tors. theta energy: -43.669 Dist. restrs. and SS energy: -124.200 (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: 133 Temperature: 1.050000 Total energy: -712.187635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.187635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.987635 (E_RNA) where: Base-Base interactions energy: -394.809 where: short stacking energy: -148.294 Base-Backbone interact. energy: 4.752 local terms energy: -197.929830 where: bonds (distance) C4'-P energy: -39.752 bonds (distance) P-C4' energy: -47.449 flat angles C4'-P-C4' energy: -35.371 flat angles P-C4'-P energy: -33.492 tors. eta vs tors. theta energy: -41.865 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 133 Temperature: 1.100000 Total energy: -710.291354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.291354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.091354 (E_RNA) where: Base-Base interactions energy: -393.531 where: short stacking energy: -152.109 Base-Backbone interact. energy: 5.372 local terms energy: -197.932389 where: bonds (distance) C4'-P energy: -39.877 bonds (distance) P-C4' energy: -47.263 flat angles C4'-P-C4' energy: -35.672 flat angles P-C4'-P energy: -34.039 tors. eta vs tors. theta energy: -41.083 Dist. restrs. and SS energy: -124.200 (S_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: 133 Temperature: 1.150000 Total energy: -712.199917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.199917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.999917 (E_RNA) where: Base-Base interactions energy: -397.300 where: short stacking energy: -152.985 Base-Backbone interact. energy: 4.388 local terms energy: -195.088361 where: bonds (distance) C4'-P energy: -39.201 bonds (distance) P-C4' energy: -47.918 flat angles C4'-P-C4' energy: -35.533 flat angles P-C4'-P energy: -29.617 tors. eta vs tors. theta energy: -42.819 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 133 Temperature: 1.200000 Total energy: -706.909150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.909150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.709150 (E_RNA) where: Base-Base interactions energy: -395.846 where: short stacking energy: -153.827 Base-Backbone interact. energy: 5.330 local terms energy: -192.193379 where: bonds (distance) C4'-P energy: -38.837 bonds (distance) P-C4' energy: -47.946 flat angles C4'-P-C4' energy: -30.798 flat angles P-C4'-P energy: -32.400 tors. eta vs tors. theta energy: -42.212 Dist. restrs. and SS energy: -124.200 (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: 1 ===================================== Write number: 133 Temperature: 1.250000 Total energy: -703.952121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.952121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.752121 (E_RNA) where: Base-Base interactions energy: -386.670 where: short stacking energy: -146.220 Base-Backbone interact. energy: 4.811 local terms energy: -197.892593 where: bonds (distance) C4'-P energy: -39.823 bonds (distance) P-C4' energy: -47.682 flat angles C4'-P-C4' energy: -35.286 flat angles P-C4'-P energy: -33.525 tors. eta vs tors. theta energy: -41.578 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 133 Temperature: 1.300000 Total energy: -707.189934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.189934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.989934 (E_RNA) where: Base-Base interactions energy: -390.913 where: short stacking energy: -147.987 Base-Backbone interact. energy: 5.252 local terms energy: -197.328841 where: bonds (distance) C4'-P energy: -39.823 bonds (distance) P-C4' energy: -47.146 flat angles C4'-P-C4' energy: -36.376 flat angles P-C4'-P energy: -31.114 tors. eta vs tors. theta energy: -42.870 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 133 Temperature: 1.350000 Total energy: -698.487929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.487929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.287929 (E_RNA) where: Base-Base interactions energy: -388.889 where: short stacking energy: -140.050 Base-Backbone interact. energy: 5.277 local terms energy: -190.676579 where: bonds (distance) C4'-P energy: -40.249 bonds (distance) P-C4' energy: -47.002 flat angles C4'-P-C4' energy: -33.049 flat angles P-C4'-P energy: -31.847 tors. eta vs tors. theta energy: -38.530 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 134 Temperature: 0.900000 Total energy: -718.562535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.562535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.362535 (E_RNA) where: Base-Base interactions energy: -397.970 where: short stacking energy: -154.611 Base-Backbone interact. energy: 5.391 local terms energy: -201.784265 where: bonds (distance) C4'-P energy: -40.365 bonds (distance) P-C4' energy: -48.176 flat angles C4'-P-C4' energy: -35.352 flat angles P-C4'-P energy: -34.498 tors. eta vs tors. theta energy: -43.394 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 134 Temperature: 0.950000 Total energy: -711.203153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.203153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.003153 (E_RNA) where: Base-Base interactions energy: -394.394 where: short stacking energy: -153.191 Base-Backbone interact. energy: 5.106 local terms energy: -197.714540 where: bonds (distance) C4'-P energy: -39.467 bonds (distance) P-C4' energy: -47.707 flat angles C4'-P-C4' energy: -34.319 flat angles P-C4'-P energy: -34.758 tors. eta vs tors. theta energy: -41.463 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 134 Temperature: 1.000000 Total energy: -714.465061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.465061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.265061 (E_RNA) where: Base-Base interactions energy: -395.295 where: short stacking energy: -153.396 Base-Backbone interact. energy: 5.334 local terms energy: -200.303814 where: bonds (distance) C4'-P energy: -40.046 bonds (distance) P-C4' energy: -47.167 flat angles C4'-P-C4' energy: -36.695 flat angles P-C4'-P energy: -33.429 tors. eta vs tors. theta energy: -42.966 Dist. restrs. and SS energy: -124.200 (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: 4 ===================================== Write number: 134 Temperature: 1.050000 Total energy: -713.583041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.583041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.383041 (E_RNA) where: Base-Base interactions energy: -397.702 where: short stacking energy: -146.627 Base-Backbone interact. energy: 5.305 local terms energy: -196.986151 where: bonds (distance) C4'-P energy: -40.340 bonds (distance) P-C4' energy: -47.710 flat angles C4'-P-C4' energy: -34.739 flat angles P-C4'-P energy: -33.683 tors. eta vs tors. theta energy: -40.514 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 134 Temperature: 1.100000 Total energy: -702.796885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.796885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.596885 (E_RNA) where: Base-Base interactions energy: -387.524 where: short stacking energy: -139.451 Base-Backbone interact. energy: 5.475 local terms energy: -196.547956 where: bonds (distance) C4'-P energy: -39.930 bonds (distance) P-C4' energy: -47.707 flat angles C4'-P-C4' energy: -34.881 flat angles P-C4'-P energy: -32.138 tors. eta vs tors. theta energy: -41.892 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 134 Temperature: 1.150000 Total energy: -705.515848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.515848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.315848 (E_RNA) where: Base-Base interactions energy: -391.707 where: short stacking energy: -148.869 Base-Backbone interact. energy: 5.365 local terms energy: -194.973711 where: bonds (distance) C4'-P energy: -36.932 bonds (distance) P-C4' energy: -47.002 flat angles C4'-P-C4' energy: -35.793 flat angles P-C4'-P energy: -34.275 tors. eta vs tors. theta energy: -40.972 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 134 Temperature: 1.200000 Total energy: -708.239391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.239391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.039391 (E_RNA) where: Base-Base interactions energy: -391.570 where: short stacking energy: -148.725 Base-Backbone interact. energy: 4.130 local terms energy: -196.599673 where: bonds (distance) C4'-P energy: -40.232 bonds (distance) P-C4' energy: -47.682 flat angles C4'-P-C4' energy: -34.838 flat angles P-C4'-P energy: -31.441 tors. eta vs tors. theta energy: -42.407 Dist. restrs. and SS energy: -124.200 (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: 5 ===================================== Write number: 134 Temperature: 1.250000 Total energy: -705.018901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.018901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.818901 (E_RNA) where: Base-Base interactions energy: -392.333 where: short stacking energy: -149.714 Base-Backbone interact. energy: 5.429 local terms energy: -193.915323 where: bonds (distance) C4'-P energy: -37.277 bonds (distance) P-C4' energy: -45.698 flat angles C4'-P-C4' energy: -35.359 flat angles P-C4'-P energy: -33.173 tors. eta vs tors. theta energy: -42.409 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 134 Temperature: 1.300000 Total energy: -706.390118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.390118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.190118 (E_RNA) where: Base-Base interactions energy: -392.904 where: short stacking energy: -150.017 Base-Backbone interact. energy: 5.451 local terms energy: -194.737112 where: bonds (distance) C4'-P energy: -39.806 bonds (distance) P-C4' energy: -47.943 flat angles C4'-P-C4' energy: -32.493 flat angles P-C4'-P energy: -30.115 tors. eta vs tors. theta energy: -44.380 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 134 Temperature: 1.350000 Total energy: -698.647693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.647693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.447693 (E_RNA) where: Base-Base interactions energy: -384.826 where: short stacking energy: -145.183 Base-Backbone interact. energy: 5.395 local terms energy: -195.016621 where: bonds (distance) C4'-P energy: -39.930 bonds (distance) P-C4' energy: -47.002 flat angles C4'-P-C4' energy: -36.336 flat angles P-C4'-P energy: -31.804 tors. eta vs tors. theta energy: -39.945 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 135 Temperature: 0.900000 Total energy: -712.616629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.616629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.416629 (E_RNA) where: Base-Base interactions energy: -400.092 where: short stacking energy: -152.496 Base-Backbone interact. energy: 5.465 local terms energy: -193.789383 where: bonds (distance) C4'-P energy: -39.094 bonds (distance) P-C4' energy: -48.179 flat angles C4'-P-C4' energy: -35.611 flat angles P-C4'-P energy: -31.210 tors. eta vs tors. theta energy: -39.695 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 135 Temperature: 0.950000 Total energy: -708.321725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.321725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.121725 (E_RNA) where: Base-Base interactions energy: -393.489 where: short stacking energy: -154.271 Base-Backbone interact. energy: 5.408 local terms energy: -196.040898 where: bonds (distance) C4'-P energy: -39.156 bonds (distance) P-C4' energy: -47.235 flat angles C4'-P-C4' energy: -36.772 flat angles P-C4'-P energy: -32.626 tors. eta vs tors. theta energy: -40.253 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 135 Temperature: 1.000000 Total energy: -722.324722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.324722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.124722 (E_RNA) where: Base-Base interactions energy: -403.299 where: short stacking energy: -148.812 Base-Backbone interact. energy: 5.049 local terms energy: -199.874525 where: bonds (distance) C4'-P energy: -40.100 bonds (distance) P-C4' energy: -47.943 flat angles C4'-P-C4' energy: -36.706 flat angles P-C4'-P energy: -33.759 tors. eta vs tors. theta energy: -41.367 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 135 Temperature: 1.050000 Total energy: -711.680928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.680928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.480928 (E_RNA) where: Base-Base interactions energy: -400.279 where: short stacking energy: -146.469 Base-Backbone interact. energy: 5.233 local terms energy: -192.435184 where: bonds (distance) C4'-P energy: -39.877 bonds (distance) P-C4' energy: -48.179 flat angles C4'-P-C4' energy: -36.766 flat angles P-C4'-P energy: -25.551 tors. eta vs tors. theta energy: -42.062 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 135 Temperature: 1.100000 Total energy: -710.360304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.360304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.160304 (E_RNA) where: Base-Base interactions energy: -396.398 where: short stacking energy: -150.187 Base-Backbone interact. energy: 4.974 local terms energy: -194.735579 where: bonds (distance) C4'-P energy: -38.145 bonds (distance) P-C4' energy: -45.307 flat angles C4'-P-C4' energy: -36.016 flat angles P-C4'-P energy: -33.682 tors. eta vs tors. theta energy: -41.585 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. 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: -712.347852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.347852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.147852 (E_RNA) where: Base-Base interactions energy: -397.068 where: short stacking energy: -153.091 Base-Backbone interact. energy: 5.151 local terms energy: -196.231399 where: bonds (distance) C4'-P energy: -37.807 bonds (distance) P-C4' energy: -45.835 flat angles C4'-P-C4' energy: -36.085 flat angles P-C4'-P energy: -34.228 tors. eta vs tors. theta energy: -42.276 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 135 Temperature: 1.200000 Total energy: -709.157026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.157026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.957026 (E_RNA) where: Base-Base interactions energy: -399.216 where: short stacking energy: -144.970 Base-Backbone interact. energy: 5.283 local terms energy: -191.024371 where: bonds (distance) C4'-P energy: -39.690 bonds (distance) P-C4' energy: -47.167 flat angles C4'-P-C4' energy: -36.146 flat angles P-C4'-P energy: -29.433 tors. eta vs tors. theta energy: -38.588 Dist. restrs. and SS energy: -124.200 (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: 3 ===================================== Write number: 135 Temperature: 1.250000 Total energy: -705.147079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.147079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.947079 (E_RNA) where: Base-Base interactions energy: -390.059 where: short stacking energy: -154.419 Base-Backbone interact. energy: 5.359 local terms energy: -196.247052 where: bonds (distance) C4'-P energy: -40.046 bonds (distance) P-C4' energy: -47.685 flat angles C4'-P-C4' energy: -33.563 flat angles P-C4'-P energy: -32.522 tors. eta vs tors. theta energy: -42.430 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 135 Temperature: 1.300000 Total energy: -694.946387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.946387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.746387 (E_RNA) where: Base-Base interactions energy: -384.794 where: short stacking energy: -147.248 Base-Backbone interact. energy: 5.241 local terms energy: -191.193381 where: bonds (distance) C4'-P energy: -38.125 bonds (distance) P-C4' energy: -46.315 flat angles C4'-P-C4' energy: -35.626 flat angles P-C4'-P energy: -29.999 tors. eta vs tors. theta energy: -41.128 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 135 Temperature: 1.350000 Total energy: -702.313720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.313720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.113720 (E_RNA) where: Base-Base interactions energy: -389.167 where: short stacking energy: -152.550 Base-Backbone interact. energy: 5.308 local terms energy: -194.254556 where: bonds (distance) C4'-P energy: -39.483 bonds (distance) P-C4' energy: -45.928 flat angles C4'-P-C4' energy: -35.629 flat angles P-C4'-P energy: -31.095 tors. eta vs tors. theta energy: -42.119 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 136 Temperature: 0.900000 Total energy: -710.604752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.604752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.404752 (E_RNA) where: Base-Base interactions energy: -395.520 where: short stacking energy: -147.432 Base-Backbone interact. energy: 5.248 local terms energy: -196.133228 where: bonds (distance) C4'-P energy: -39.583 bonds (distance) P-C4' energy: -47.005 flat angles C4'-P-C4' energy: -35.336 flat angles P-C4'-P energy: -32.414 tors. eta vs tors. theta energy: -41.795 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 136 Temperature: 0.950000 Total energy: -715.120536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.120536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.920536 (E_RNA) where: Base-Base interactions energy: -397.799 where: short stacking energy: -151.706 Base-Backbone interact. energy: 4.009 local terms energy: -197.130563 where: bonds (distance) C4'-P energy: -39.040 bonds (distance) P-C4' energy: -47.946 flat angles C4'-P-C4' energy: -36.067 flat angles P-C4'-P energy: -30.048 tors. eta vs tors. theta energy: -44.030 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 136 Temperature: 1.000000 Total energy: -712.658117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.658117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.458117 (E_RNA) where: Base-Base interactions energy: -396.446 where: short stacking energy: -150.564 Base-Backbone interact. energy: 5.452 local terms energy: -197.464033 where: bonds (distance) C4'-P energy: -38.672 bonds (distance) P-C4' energy: -48.172 flat angles C4'-P-C4' energy: -34.684 flat angles P-C4'-P energy: -31.190 tors. eta vs tors. theta energy: -44.746 Dist. restrs. and SS energy: -124.200 (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: 136 Temperature: 1.050000 Total energy: -711.446099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.446099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.246099 (E_RNA) where: Base-Base interactions energy: -395.433 where: short stacking energy: -146.627 Base-Backbone interact. energy: 5.423 local terms energy: -197.236808 where: bonds (distance) C4'-P energy: -37.657 bonds (distance) P-C4' energy: -47.685 flat angles C4'-P-C4' energy: -35.297 flat angles P-C4'-P energy: -34.297 tors. eta vs tors. theta energy: -42.300 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 136 Temperature: 1.100000 Total energy: -710.103487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.103487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.903487 (E_RNA) where: Base-Base interactions energy: -398.340 where: short stacking energy: -146.662 Base-Backbone interact. energy: 5.720 local terms energy: -193.282542 where: bonds (distance) C4'-P energy: -37.239 bonds (distance) P-C4' energy: -47.023 flat angles C4'-P-C4' energy: -36.130 flat angles P-C4'-P energy: -30.036 tors. eta vs tors. theta energy: -42.853 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 136 Temperature: 1.150000 Total energy: -705.919821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.919821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.719821 (E_RNA) where: Base-Base interactions energy: -389.077 where: short stacking energy: -146.225 Base-Backbone interact. energy: 4.575 local terms energy: -197.218346 where: bonds (distance) C4'-P energy: -39.947 bonds (distance) P-C4' energy: -46.160 flat angles C4'-P-C4' energy: -35.084 flat angles P-C4'-P energy: -33.640 tors. eta vs tors. theta energy: -42.387 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 136 Temperature: 1.200000 Total energy: -706.131226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.131226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.931226 (E_RNA) where: Base-Base interactions energy: -393.681 where: short stacking energy: -149.080 Base-Backbone interact. energy: 6.015 local terms energy: -194.265228 where: bonds (distance) C4'-P energy: -38.697 bonds (distance) P-C4' energy: -46.210 flat angles C4'-P-C4' energy: -35.562 flat angles P-C4'-P energy: -33.781 tors. eta vs tors. theta energy: -40.016 Dist. restrs. and SS energy: -124.200 (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: 6 ===================================== Write number: 136 Temperature: 1.250000 Total energy: -704.222325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.222325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.022325 (E_RNA) where: Base-Base interactions energy: -393.742 where: short stacking energy: -154.599 Base-Backbone interact. energy: 5.378 local terms energy: -191.658223 where: bonds (distance) C4'-P energy: -37.471 bonds (distance) P-C4' energy: -44.773 flat angles C4'-P-C4' energy: -34.743 flat angles P-C4'-P energy: -31.439 tors. eta vs tors. theta energy: -43.232 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 136 Temperature: 1.300000 Total energy: -706.870568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.870568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.670568 (E_RNA) where: Base-Base interactions energy: -396.703 where: short stacking energy: -144.133 Base-Backbone interact. energy: 5.084 local terms energy: -191.051281 where: bonds (distance) C4'-P energy: -38.191 bonds (distance) P-C4' energy: -47.167 flat angles C4'-P-C4' energy: -34.695 flat angles P-C4'-P energy: -31.356 tors. eta vs tors. theta energy: -39.642 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 136 Temperature: 1.350000 Total energy: -701.908968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.908968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.708968 (E_RNA) where: Base-Base interactions energy: -385.671 where: short stacking energy: -141.621 Base-Backbone interact. energy: 5.377 local terms energy: -197.415242 where: bonds (distance) C4'-P energy: -39.760 bonds (distance) P-C4' energy: -47.689 flat angles C4'-P-C4' energy: -35.682 flat angles P-C4'-P energy: -33.225 tors. eta vs tors. theta energy: -41.059 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 137 Temperature: 0.900000 Total energy: -712.840961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.840961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.640961 (E_RNA) where: Base-Base interactions energy: -395.363 where: short stacking energy: -148.110 Base-Backbone interact. energy: 5.797 local terms energy: -199.074258 where: bonds (distance) C4'-P energy: -40.108 bonds (distance) P-C4' energy: -47.502 flat angles C4'-P-C4' energy: -35.682 flat angles P-C4'-P energy: -31.085 tors. eta vs tors. theta energy: -44.696 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 137 Temperature: 0.950000 Total energy: -714.672351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.672351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.472351 (E_RNA) where: Base-Base interactions energy: -402.271 where: short stacking energy: -148.705 Base-Backbone interact. energy: 5.053 local terms energy: -193.254156 where: bonds (distance) C4'-P energy: -38.858 bonds (distance) P-C4' energy: -46.403 flat angles C4'-P-C4' energy: -34.798 flat angles P-C4'-P energy: -29.229 tors. eta vs tors. theta energy: -43.966 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 137 Temperature: 1.000000 Total energy: -714.815312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.815312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.615312 (E_RNA) where: Base-Base interactions energy: -401.307 where: short stacking energy: -148.320 Base-Backbone interact. energy: 4.958 local terms energy: -194.266283 where: bonds (distance) C4'-P energy: -37.690 bonds (distance) P-C4' energy: -47.259 flat angles C4'-P-C4' energy: -32.693 flat angles P-C4'-P energy: -31.195 tors. eta vs tors. theta energy: -45.429 Dist. restrs. and SS energy: -124.200 (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: 4 ===================================== Write number: 137 Temperature: 1.050000 Total energy: -714.491493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.491493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.291493 (E_RNA) where: Base-Base interactions energy: -398.447 where: short stacking energy: -148.641 Base-Backbone interact. energy: 5.441 local terms energy: -197.285364 where: bonds (distance) C4'-P energy: -39.521 bonds (distance) P-C4' energy: -47.023 flat angles C4'-P-C4' energy: -35.846 flat angles P-C4'-P energy: -30.349 tors. eta vs tors. theta energy: -44.547 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 137 Temperature: 1.100000 Total energy: -711.658272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.658272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.458272 (E_RNA) where: Base-Base interactions energy: -397.094 where: short stacking energy: -151.833 Base-Backbone interact. energy: 5.441 local terms energy: -195.805571 where: bonds (distance) C4'-P energy: -39.645 bonds (distance) P-C4' energy: -46.378 flat angles C4'-P-C4' energy: -34.132 flat angles P-C4'-P energy: -33.374 tors. eta vs tors. theta energy: -42.277 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 137 Temperature: 1.150000 Total energy: -710.456270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.456270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.256270 (E_RNA) where: Base-Base interactions energy: -394.401 where: short stacking energy: -154.308 Base-Backbone interact. energy: 5.297 local terms energy: -197.152988 where: bonds (distance) C4'-P energy: -38.597 bonds (distance) P-C4' energy: -47.713 flat angles C4'-P-C4' energy: -35.251 flat angles P-C4'-P energy: -31.990 tors. eta vs tors. theta energy: -43.601 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 137 Temperature: 1.200000 Total energy: -705.392211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.392211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.192211 (E_RNA) where: Base-Base interactions energy: -393.398 where: short stacking energy: -149.821 Base-Backbone interact. energy: 5.652 local terms energy: -193.445373 where: bonds (distance) C4'-P energy: -37.275 bonds (distance) P-C4' energy: -47.710 flat angles C4'-P-C4' energy: -35.352 flat angles P-C4'-P energy: -30.227 tors. eta vs tors. theta energy: -42.881 Dist. restrs. and SS energy: -124.200 (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: 10 ===================================== Write number: 137 Temperature: 1.250000 Total energy: -713.423897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.423897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.223897 (E_RNA) where: Base-Base interactions energy: -404.520 where: short stacking energy: -148.118 Base-Backbone interact. energy: 5.774 local terms energy: -190.478096 where: bonds (distance) C4'-P energy: -36.324 bonds (distance) P-C4' energy: -47.449 flat angles C4'-P-C4' energy: -34.415 flat angles P-C4'-P energy: -32.609 tors. eta vs tors. theta energy: -39.682 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 137 Temperature: 1.300000 Total energy: -694.387056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.387056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.187056 (E_RNA) where: Base-Base interactions energy: -384.163 where: short stacking energy: -149.822 Base-Backbone interact. energy: 7.013 local terms energy: -193.037432 where: bonds (distance) C4'-P energy: -38.332 bonds (distance) P-C4' energy: -47.259 flat angles C4'-P-C4' energy: -33.734 flat angles P-C4'-P energy: -32.064 tors. eta vs tors. theta energy: -41.648 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 137 Temperature: 1.350000 Total energy: -698.122177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.122177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.922177 (E_RNA) where: Base-Base interactions energy: -387.117 where: short stacking energy: -145.158 Base-Backbone interact. energy: 5.234 local terms energy: -192.039148 where: bonds (distance) C4'-P energy: -39.451 bonds (distance) P-C4' energy: -46.805 flat angles C4'-P-C4' energy: -35.969 flat angles P-C4'-P energy: -30.827 tors. eta vs tors. theta energy: -38.987 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 138 Temperature: 0.900000 Total energy: -711.586200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.586200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.386200 (E_RNA) where: Base-Base interactions energy: -391.626 where: short stacking energy: -152.524 Base-Backbone interact. energy: 5.412 local terms energy: -201.171928 where: bonds (distance) C4'-P energy: -40.348 bonds (distance) P-C4' energy: -48.176 flat angles C4'-P-C4' energy: -35.584 flat angles P-C4'-P energy: -32.830 tors. eta vs tors. theta energy: -44.234 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 138 Temperature: 0.950000 Total energy: -717.479600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.479600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.279600 (E_RNA) where: Base-Base interactions energy: -401.212 where: short stacking energy: -154.756 Base-Backbone interact. energy: 5.309 local terms energy: -197.376014 where: bonds (distance) C4'-P energy: -38.386 bonds (distance) P-C4' energy: -47.657 flat angles C4'-P-C4' energy: -35.302 flat angles P-C4'-P energy: -33.268 tors. eta vs tors. theta energy: -42.763 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 138 Temperature: 1.000000 Total energy: -715.315510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.315510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.115510 (E_RNA) where: Base-Base interactions energy: -399.534 where: short stacking energy: -146.660 Base-Backbone interact. energy: 5.370 local terms energy: -196.951534 where: bonds (distance) C4'-P energy: -39.405 bonds (distance) P-C4' energy: -47.943 flat angles C4'-P-C4' energy: -35.113 flat angles P-C4'-P energy: -34.686 tors. eta vs tors. theta energy: -39.804 Dist. restrs. and SS energy: -124.200 (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: 4 ===================================== Write number: 138 Temperature: 1.050000 Total energy: -716.854036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.854036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.654036 (E_RNA) where: Base-Base interactions energy: -406.180 where: short stacking energy: -141.507 Base-Backbone interact. energy: 5.365 local terms energy: -191.838209 where: bonds (distance) C4'-P energy: -40.162 bonds (distance) P-C4' energy: -46.983 flat angles C4'-P-C4' energy: -33.800 flat angles P-C4'-P energy: -32.546 tors. eta vs tors. theta energy: -38.347 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 138 Temperature: 1.100000 Total energy: -709.795181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.795181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.595181 (E_RNA) where: Base-Base interactions energy: -395.759 where: short stacking energy: -147.627 Base-Backbone interact. energy: 5.220 local terms energy: -195.056836 where: bonds (distance) C4'-P energy: -37.927 bonds (distance) P-C4' energy: -47.918 flat angles C4'-P-C4' energy: -36.302 flat angles P-C4'-P energy: -29.634 tors. eta vs tors. theta energy: -43.276 Dist. restrs. and SS energy: -124.200 (S_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: 138 Temperature: 1.150000 Total energy: -706.930731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.930731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.730731 (E_RNA) where: Base-Base interactions energy: -391.752 where: short stacking energy: -150.556 Base-Backbone interact. energy: 5.210 local terms energy: -196.188973 where: bonds (distance) C4'-P energy: -37.852 bonds (distance) P-C4' energy: -48.172 flat angles C4'-P-C4' energy: -35.196 flat angles P-C4'-P energy: -33.750 tors. eta vs tors. theta energy: -41.218 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 138 Temperature: 1.200000 Total energy: -712.695549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.695549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.495549 (E_RNA) where: Base-Base interactions energy: -400.563 where: short stacking energy: -156.023 Base-Backbone interact. energy: 5.484 local terms energy: -193.415999 where: bonds (distance) C4'-P energy: -38.443 bonds (distance) P-C4' energy: -46.805 flat angles C4'-P-C4' energy: -35.293 flat angles P-C4'-P energy: -31.588 tors. eta vs tors. theta energy: -41.286 Dist. restrs. and SS energy: -124.200 (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: 1 ===================================== Write number: 138 Temperature: 1.250000 Total energy: -703.068330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.068330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.868330 (E_RNA) where: Base-Base interactions energy: -389.402 where: short stacking energy: -151.885 Base-Backbone interact. energy: 5.115 local terms energy: -194.580743 where: bonds (distance) C4'-P energy: -38.171 bonds (distance) P-C4' energy: -45.143 flat angles C4'-P-C4' energy: -34.996 flat angles P-C4'-P energy: -34.037 tors. eta vs tors. theta energy: -42.234 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 138 Temperature: 1.300000 Total energy: -713.140186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.140186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.940186 (E_RNA) where: Base-Base interactions energy: -397.324 where: short stacking energy: -152.415 Base-Backbone interact. energy: 5.469 local terms energy: -197.085364 where: bonds (distance) C4'-P energy: -38.986 bonds (distance) P-C4' energy: -46.192 flat angles C4'-P-C4' energy: -35.246 flat angles P-C4'-P energy: -33.734 tors. eta vs tors. theta energy: -42.927 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 138 Temperature: 1.350000 Total energy: -697.851420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.851420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.651420 (E_RNA) where: Base-Base interactions energy: -385.981 where: short stacking energy: -144.067 Base-Backbone interact. energy: 5.289 local terms energy: -192.959862 where: bonds (distance) C4'-P energy: -39.309 bonds (distance) P-C4' energy: -47.496 flat angles C4'-P-C4' energy: -34.605 flat angles P-C4'-P energy: -33.146 tors. eta vs tors. theta energy: -38.404 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 139 Temperature: 0.900000 Total energy: -713.451494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.451494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.251494 (E_RNA) where: Base-Base interactions energy: -400.670 where: short stacking energy: -153.321 Base-Backbone interact. energy: 5.407 local terms energy: -193.988518 where: bonds (distance) C4'-P energy: -39.947 bonds (distance) P-C4' energy: -47.685 flat angles C4'-P-C4' energy: -30.624 flat angles P-C4'-P energy: -33.402 tors. eta vs tors. theta energy: -42.331 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 139 Temperature: 0.950000 Total energy: -716.641303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.641303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.441303 (E_RNA) where: Base-Base interactions energy: -396.208 where: short stacking energy: -154.636 Base-Backbone interact. energy: 4.598 local terms energy: -200.831892 where: bonds (distance) C4'-P energy: -39.769 bonds (distance) P-C4' energy: -48.172 flat angles C4'-P-C4' energy: -36.514 flat angles P-C4'-P energy: -33.565 tors. eta vs tors. theta energy: -42.811 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 139 Temperature: 1.000000 Total energy: -718.124353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.124353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.924353 (E_RNA) where: Base-Base interactions energy: -402.075 where: short stacking energy: -149.141 Base-Backbone interact. energy: 5.059 local terms energy: -196.908862 where: bonds (distance) C4'-P energy: -39.885 bonds (distance) P-C4' energy: -47.939 flat angles C4'-P-C4' energy: -36.705 flat angles P-C4'-P energy: -30.612 tors. eta vs tors. theta energy: -41.767 Dist. restrs. and SS energy: -124.200 (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: 3 ===================================== Write number: 139 Temperature: 1.050000 Total energy: -707.376189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.376189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.176189 (E_RNA) where: Base-Base interactions energy: -393.821 where: short stacking energy: -146.566 Base-Backbone interact. energy: 5.269 local terms energy: -194.624472 where: bonds (distance) C4'-P energy: -40.063 bonds (distance) P-C4' energy: -46.403 flat angles C4'-P-C4' energy: -36.334 flat angles P-C4'-P energy: -29.999 tors. eta vs tors. theta energy: -41.826 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 139 Temperature: 1.100000 Total energy: -713.873082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.873082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.673082 (E_RNA) where: Base-Base interactions energy: -394.170 where: short stacking energy: -151.022 Base-Backbone interact. energy: 5.348 local terms energy: -200.850611 where: bonds (distance) C4'-P energy: -40.278 bonds (distance) P-C4' energy: -47.692 flat angles C4'-P-C4' energy: -35.433 flat angles P-C4'-P energy: -34.560 tors. eta vs tors. theta energy: -42.888 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. 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: -705.208036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.208036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.008036 (E_RNA) where: Base-Base interactions energy: -392.743 where: short stacking energy: -147.727 Base-Backbone interact. energy: 5.277 local terms energy: -193.541416 where: bonds (distance) C4'-P energy: -37.968 bonds (distance) P-C4' energy: -47.167 flat angles C4'-P-C4' energy: -34.284 flat angles P-C4'-P energy: -33.678 tors. eta vs tors. theta energy: -40.445 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 139 Temperature: 1.200000 Total energy: -708.610503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.610503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.410503 (E_RNA) where: Base-Base interactions energy: -397.219 where: short stacking energy: -144.530 Base-Backbone interact. energy: 5.147 local terms energy: -192.339044 where: bonds (distance) C4'-P energy: -37.438 bonds (distance) P-C4' energy: -46.998 flat angles C4'-P-C4' energy: -34.756 flat angles P-C4'-P energy: -33.616 tors. eta vs tors. theta energy: -39.532 Dist. restrs. and SS energy: -124.200 (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: 5 ===================================== Write number: 139 Temperature: 1.250000 Total energy: -703.572663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.572663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.372663 (E_RNA) where: Base-Base interactions energy: -390.939 where: short stacking energy: -141.792 Base-Backbone interact. energy: 5.183 local terms energy: -193.616834 where: bonds (distance) C4'-P energy: -39.511 bonds (distance) P-C4' energy: -45.465 flat angles C4'-P-C4' energy: -36.194 flat angles P-C4'-P energy: -32.961 tors. eta vs tors. theta energy: -39.485 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 139 Temperature: 1.300000 Total energy: -706.275554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.275554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.075554 (E_RNA) where: Base-Base interactions energy: -389.547 where: short stacking energy: -150.456 Base-Backbone interact. energy: 5.115 local terms energy: -197.643243 where: bonds (distance) C4'-P energy: -38.688 bonds (distance) P-C4' energy: -47.170 flat angles C4'-P-C4' energy: -36.234 flat angles P-C4'-P energy: -32.418 tors. eta vs tors. theta energy: -43.134 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 139 Temperature: 1.350000 Total energy: -706.305785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.305785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.105785 (E_RNA) where: Base-Base interactions energy: -390.755 where: short stacking energy: -151.500 Base-Backbone interact. energy: 4.294 local terms energy: -195.644558 where: bonds (distance) C4'-P energy: -38.163 bonds (distance) P-C4' energy: -45.428 flat angles C4'-P-C4' energy: -35.436 flat angles P-C4'-P energy: -34.693 tors. eta vs tors. theta energy: -41.925 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 140 Temperature: 0.900000 Total energy: -717.763085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.763085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.563085 (E_RNA) where: Base-Base interactions energy: -398.793 where: short stacking energy: -155.085 Base-Backbone interact. energy: 5.318 local terms energy: -200.088252 where: bonds (distance) C4'-P energy: -40.240 bonds (distance) P-C4' energy: -48.179 flat angles C4'-P-C4' energy: -36.378 flat angles P-C4'-P energy: -32.925 tors. eta vs tors. theta energy: -42.367 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 140 Temperature: 0.950000 Total energy: -718.759802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.759802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.559802 (E_RNA) where: Base-Base interactions energy: -398.362 where: short stacking energy: -155.581 Base-Backbone interact. energy: 3.141 local terms energy: -199.338926 where: bonds (distance) C4'-P energy: -39.876 bonds (distance) P-C4' energy: -47.946 flat angles C4'-P-C4' energy: -35.953 flat angles P-C4'-P energy: -32.610 tors. eta vs tors. theta energy: -42.954 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 140 Temperature: 1.000000 Total energy: -714.610663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.610663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.410663 (E_RNA) where: Base-Base interactions energy: -396.538 where: short stacking energy: -150.753 Base-Backbone interact. energy: 5.138 local terms energy: -199.009989 where: bonds (distance) C4'-P energy: -39.661 bonds (distance) P-C4' energy: -47.950 flat angles C4'-P-C4' energy: -34.482 flat angles P-C4'-P energy: -33.832 tors. eta vs tors. theta energy: -43.085 Dist. restrs. and SS energy: -124.200 (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: 7 ===================================== Write number: 140 Temperature: 1.050000 Total energy: -712.871030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.871030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.671030 (E_RNA) where: Base-Base interactions energy: -396.887 where: short stacking energy: -147.723 Base-Backbone interact. energy: 5.435 local terms energy: -197.218618 where: bonds (distance) C4'-P energy: -40.108 bonds (distance) P-C4' energy: -46.744 flat angles C4'-P-C4' energy: -35.363 flat angles P-C4'-P energy: -33.943 tors. eta vs tors. theta energy: -41.060 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 140 Temperature: 1.100000 Total energy: -724.405164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.405164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.205164 (E_RNA) where: Base-Base interactions energy: -408.668 where: short stacking energy: -149.362 Base-Backbone interact. energy: 4.845 local terms energy: -196.381787 where: bonds (distance) C4'-P energy: -38.482 bonds (distance) P-C4' energy: -46.385 flat angles C4'-P-C4' energy: -36.341 flat angles P-C4'-P energy: -33.852 tors. eta vs tors. theta energy: -41.322 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. 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: -707.168591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.168591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.968591 (E_RNA) where: Base-Base interactions energy: -392.350 where: short stacking energy: -142.406 Base-Backbone interact. energy: 5.232 local terms energy: -195.850261 where: bonds (distance) C4'-P energy: -39.106 bonds (distance) P-C4' energy: -47.707 flat angles C4'-P-C4' energy: -36.257 flat angles P-C4'-P energy: -33.802 tors. eta vs tors. theta energy: -38.978 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 140 Temperature: 1.200000 Total energy: -709.850810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.850810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.650810 (E_RNA) where: Base-Base interactions energy: -393.823 where: short stacking energy: -149.666 Base-Backbone interact. energy: 6.475 local terms energy: -198.302252 where: bonds (distance) C4'-P energy: -39.814 bonds (distance) P-C4' energy: -46.300 flat angles C4'-P-C4' energy: -36.350 flat angles P-C4'-P energy: -32.778 tors. eta vs tors. theta energy: -43.060 Dist. restrs. and SS energy: -124.200 (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: 140 Temperature: 1.250000 Total energy: -701.749467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.749467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.549467 (E_RNA) where: Base-Base interactions energy: -387.390 where: short stacking energy: -145.186 Base-Backbone interact. energy: 4.581 local terms energy: -194.740722 where: bonds (distance) C4'-P energy: -37.106 bonds (distance) P-C4' energy: -47.231 flat angles C4'-P-C4' energy: -35.096 flat angles P-C4'-P energy: -32.822 tors. eta vs tors. theta energy: -42.485 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 140 Temperature: 1.300000 Total energy: -701.226519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.226519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.026519 (E_RNA) where: Base-Base interactions energy: -388.598 where: short stacking energy: -149.697 Base-Backbone interact. energy: 5.239 local terms energy: -193.667424 where: bonds (distance) C4'-P energy: -38.871 bonds (distance) P-C4' energy: -45.430 flat angles C4'-P-C4' energy: -34.830 flat angles P-C4'-P energy: -31.046 tors. eta vs tors. theta energy: -43.489 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 140 Temperature: 1.350000 Total energy: -707.287368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.287368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.087368 (E_RNA) where: Base-Base interactions energy: -397.734 where: short stacking energy: -152.427 Base-Backbone interact. energy: 5.377 local terms energy: -190.731170 where: bonds (distance) C4'-P energy: -39.193 bonds (distance) P-C4' energy: -45.502 flat angles C4'-P-C4' energy: -32.124 flat angles P-C4'-P energy: -29.597 tors. eta vs tors. theta energy: -44.316 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 141 Temperature: 0.900000 Total energy: -716.177274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.177274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.977274 (E_RNA) where: Base-Base interactions energy: -398.584 where: short stacking energy: -150.588 Base-Backbone interact. energy: 4.744 local terms energy: -198.137478 where: bonds (distance) C4'-P energy: -40.170 bonds (distance) P-C4' energy: -47.943 flat angles C4'-P-C4' energy: -34.618 flat angles P-C4'-P energy: -30.433 tors. eta vs tors. theta energy: -44.973 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 141 Temperature: 0.950000 Total energy: -715.797796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.797796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.597796 (E_RNA) where: Base-Base interactions energy: -397.263 where: short stacking energy: -155.366 Base-Backbone interact. energy: 5.248 local terms energy: -199.583454 where: bonds (distance) C4'-P energy: -39.743 bonds (distance) P-C4' energy: -48.176 flat angles C4'-P-C4' energy: -35.876 flat angles P-C4'-P energy: -32.415 tors. eta vs tors. theta energy: -43.374 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 141 Temperature: 1.000000 Total energy: -708.065620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.065620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.865620 (E_RNA) where: Base-Base interactions energy: -392.333 where: short stacking energy: -147.544 Base-Backbone interact. energy: 5.401 local terms energy: -196.932757 where: bonds (distance) C4'-P energy: -39.209 bonds (distance) P-C4' energy: -47.915 flat angles C4'-P-C4' energy: -36.313 flat angles P-C4'-P energy: -31.950 tors. eta vs tors. theta energy: -41.547 Dist. restrs. and SS energy: -124.200 (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: 4 ===================================== Write number: 141 Temperature: 1.050000 Total energy: -722.664608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.664608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.464608 (E_RNA) where: Base-Base interactions energy: -406.158 where: short stacking energy: -150.225 Base-Backbone interact. energy: 5.314 local terms energy: -197.620350 where: bonds (distance) C4'-P energy: -39.379 bonds (distance) P-C4' energy: -47.263 flat angles C4'-P-C4' energy: -36.847 flat angles P-C4'-P energy: -31.996 tors. eta vs tors. theta energy: -42.136 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 141 Temperature: 1.100000 Total energy: -713.022159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.022159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.822159 (E_RNA) where: Base-Base interactions energy: -396.940 where: short stacking energy: -153.164 Base-Backbone interact. energy: 5.402 local terms energy: -197.284187 where: bonds (distance) C4'-P energy: -39.583 bonds (distance) P-C4' energy: -47.946 flat angles C4'-P-C4' energy: -36.675 flat angles P-C4'-P energy: -30.698 tors. eta vs tors. theta energy: -42.382 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. 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: -709.574569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.574569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.374569 (E_RNA) where: Base-Base interactions energy: -395.751 where: short stacking energy: -153.090 Base-Backbone interact. energy: 5.258 local terms energy: -194.881488 where: bonds (distance) C4'-P energy: -40.464 bonds (distance) P-C4' energy: -47.259 flat angles C4'-P-C4' energy: -34.572 flat angles P-C4'-P energy: -31.747 tors. eta vs tors. theta energy: -40.839 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 141 Temperature: 1.200000 Total energy: -710.392909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.392909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.192909 (E_RNA) where: Base-Base interactions energy: -400.480 where: short stacking energy: -151.199 Base-Backbone interact. energy: 5.690 local terms energy: -191.403432 where: bonds (distance) C4'-P energy: -38.431 bonds (distance) P-C4' energy: -46.646 flat angles C4'-P-C4' energy: -30.351 flat angles P-C4'-P energy: -31.862 tors. eta vs tors. theta energy: -44.114 Dist. restrs. and SS energy: -124.200 (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: 141 Temperature: 1.250000 Total energy: -708.161883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.161883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.961883 (E_RNA) where: Base-Base interactions energy: -392.431 where: short stacking energy: -149.446 Base-Backbone interact. energy: 5.267 local terms energy: -196.798467 where: bonds (distance) C4'-P energy: -37.331 bonds (distance) P-C4' energy: -47.921 flat angles C4'-P-C4' energy: -36.900 flat angles P-C4'-P energy: -33.111 tors. eta vs tors. theta energy: -41.535 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 141 Temperature: 1.300000 Total energy: -701.837959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.837959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.637959 (E_RNA) where: Base-Base interactions energy: -386.868 where: short stacking energy: -150.725 Base-Backbone interact. energy: 4.932 local terms energy: -195.701353 where: bonds (distance) C4'-P energy: -39.397 bonds (distance) P-C4' energy: -47.139 flat angles C4'-P-C4' energy: -34.646 flat angles P-C4'-P energy: -32.432 tors. eta vs tors. theta energy: -42.088 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 141 Temperature: 1.350000 Total energy: -704.441772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.441772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.241772 (E_RNA) where: Base-Base interactions energy: -391.827 where: short stacking energy: -152.573 Base-Backbone interact. energy: 5.306 local terms energy: -193.721096 where: bonds (distance) C4'-P energy: -37.711 bonds (distance) P-C4' energy: -45.527 flat angles C4'-P-C4' energy: -34.823 flat angles P-C4'-P energy: -32.966 tors. eta vs tors. theta energy: -42.694 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 142 Temperature: 0.900000 Total energy: -718.752678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.752678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.552678 (E_RNA) where: Base-Base interactions energy: -399.831 where: short stacking energy: -154.685 Base-Backbone interact. energy: 4.059 local terms energy: -198.780973 where: bonds (distance) C4'-P energy: -39.611 bonds (distance) P-C4' energy: -47.717 flat angles C4'-P-C4' energy: -34.178 flat angles P-C4'-P energy: -34.008 tors. eta vs tors. theta energy: -43.267 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 142 Temperature: 0.950000 Total energy: -711.653066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.653066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.453066 (E_RNA) where: Base-Base interactions energy: -398.401 where: short stacking energy: -147.515 Base-Backbone interact. energy: 6.361 local terms energy: -195.413230 where: bonds (distance) C4'-P energy: -38.092 bonds (distance) P-C4' energy: -47.452 flat angles C4'-P-C4' energy: -35.435 flat angles P-C4'-P energy: -32.037 tors. eta vs tors. theta energy: -42.397 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 142 Temperature: 1.000000 Total energy: -716.590152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.590152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.390152 (E_RNA) where: Base-Base interactions energy: -399.956 where: short stacking energy: -150.016 Base-Backbone interact. energy: 5.427 local terms energy: -197.861309 where: bonds (distance) C4'-P energy: -39.529 bonds (distance) P-C4' energy: -47.918 flat angles C4'-P-C4' energy: -35.537 flat angles P-C4'-P energy: -30.642 tors. eta vs tors. theta energy: -44.235 Dist. restrs. and SS energy: -124.200 (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: 9 ===================================== Write number: 142 Temperature: 1.050000 Total energy: -705.606058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.606058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.406058 (E_RNA) where: Base-Base interactions energy: -388.703 where: short stacking energy: -152.059 Base-Backbone interact. energy: 4.638 local terms energy: -197.340654 where: bonds (distance) C4'-P energy: -39.317 bonds (distance) P-C4' energy: -47.921 flat angles C4'-P-C4' energy: -35.504 flat angles P-C4'-P energy: -32.975 tors. eta vs tors. theta energy: -41.623 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 142 Temperature: 1.100000 Total energy: -703.606321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.606321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.406321 (E_RNA) where: Base-Base interactions energy: -388.558 where: short stacking energy: -152.416 Base-Backbone interact. energy: 5.501 local terms energy: -196.349812 where: bonds (distance) C4'-P energy: -39.281 bonds (distance) P-C4' energy: -46.382 flat angles C4'-P-C4' energy: -34.578 flat angles P-C4'-P energy: -32.484 tors. eta vs tors. theta energy: -43.625 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. 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: -710.533645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.533645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.333645 (E_RNA) where: Base-Base interactions energy: -392.533 where: short stacking energy: -153.072 Base-Backbone interact. energy: 5.223 local terms energy: -199.023323 where: bonds (distance) C4'-P energy: -40.116 bonds (distance) P-C4' energy: -47.682 flat angles C4'-P-C4' energy: -34.636 flat angles P-C4'-P energy: -33.109 tors. eta vs tors. theta energy: -43.481 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 142 Temperature: 1.200000 Total energy: -702.812348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.812348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.612348 (E_RNA) where: Base-Base interactions energy: -389.940 where: short stacking energy: -148.756 Base-Backbone interact. energy: 5.692 local terms energy: -194.364505 where: bonds (distance) C4'-P energy: -39.868 bonds (distance) P-C4' energy: -47.710 flat angles C4'-P-C4' energy: -34.505 flat angles P-C4'-P energy: -31.696 tors. eta vs tors. theta energy: -40.586 Dist. restrs. and SS energy: -124.200 (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: 5 ===================================== Write number: 142 Temperature: 1.250000 Total energy: -705.207076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.207076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.007076 (E_RNA) where: Base-Base interactions energy: -390.745 where: short stacking energy: -143.398 Base-Backbone interact. energy: 5.258 local terms energy: -195.519865 where: bonds (distance) C4'-P energy: -37.781 bonds (distance) P-C4' energy: -47.939 flat angles C4'-P-C4' energy: -35.553 flat angles P-C4'-P energy: -32.756 tors. eta vs tors. theta energy: -41.489 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 142 Temperature: 1.300000 Total energy: -700.251880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.251880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.051880 (E_RNA) where: Base-Base interactions energy: -384.811 where: short stacking energy: -148.976 Base-Backbone interact. energy: 5.288 local terms energy: -196.528721 where: bonds (distance) C4'-P energy: -39.193 bonds (distance) P-C4' energy: -47.707 flat angles C4'-P-C4' energy: -36.079 flat angles P-C4'-P energy: -32.287 tors. eta vs tors. theta energy: -41.263 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 142 Temperature: 1.350000 Total energy: -695.497177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.497177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.297177 (E_RNA) where: Base-Base interactions energy: -379.737 where: short stacking energy: -144.244 Base-Backbone interact. energy: 5.120 local terms energy: -196.680159 where: bonds (distance) C4'-P energy: -38.262 bonds (distance) P-C4' energy: -47.198 flat angles C4'-P-C4' energy: -36.887 flat angles P-C4'-P energy: -34.128 tors. eta vs tors. theta energy: -40.205 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 143 Temperature: 0.900000 Total energy: -717.004155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.004155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.804155 (E_RNA) where: Base-Base interactions energy: -400.633 where: short stacking energy: -156.780 Base-Backbone interact. energy: 5.013 local terms energy: -197.184679 where: bonds (distance) C4'-P energy: -40.356 bonds (distance) P-C4' energy: -47.921 flat angles C4'-P-C4' energy: -35.371 flat angles P-C4'-P energy: -30.340 tors. eta vs tors. theta energy: -43.197 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 143 Temperature: 0.950000 Total energy: -714.295363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.295363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.095363 (E_RNA) where: Base-Base interactions energy: -397.699 where: short stacking energy: -146.916 Base-Backbone interact. energy: 5.432 local terms energy: -197.828019 where: bonds (distance) C4'-P energy: -39.885 bonds (distance) P-C4' energy: -46.962 flat angles C4'-P-C4' energy: -36.356 flat angles P-C4'-P energy: -31.057 tors. eta vs tors. theta energy: -43.568 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 143 Temperature: 1.000000 Total energy: -715.668599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.668599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.468599 (E_RNA) where: Base-Base interactions energy: -398.100 where: short stacking energy: -152.513 Base-Backbone interact. energy: 4.313 local terms energy: -197.681812 where: bonds (distance) C4'-P energy: -39.405 bonds (distance) P-C4' energy: -47.023 flat angles C4'-P-C4' energy: -35.736 flat angles P-C4'-P energy: -32.105 tors. eta vs tors. theta energy: -43.412 Dist. restrs. and SS energy: -124.200 (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: 7 ===================================== Write number: 143 Temperature: 1.050000 Total energy: -718.219112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.219112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.019112 (E_RNA) where: Base-Base interactions energy: -398.712 where: short stacking energy: -155.350 Base-Backbone interact. energy: 3.519 local terms energy: -198.825784 where: bonds (distance) C4'-P energy: -40.356 bonds (distance) P-C4' energy: -47.481 flat angles C4'-P-C4' energy: -35.958 flat angles P-C4'-P energy: -32.720 tors. eta vs tors. theta energy: -42.311 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 143 Temperature: 1.100000 Total energy: -716.180980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.180980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.980980 (E_RNA) where: Base-Base interactions energy: -399.005 where: short stacking energy: -148.201 Base-Backbone interact. energy: 5.388 local terms energy: -198.363780 where: bonds (distance) C4'-P energy: -40.232 bonds (distance) P-C4' energy: -48.176 flat angles C4'-P-C4' energy: -36.043 flat angles P-C4'-P energy: -33.186 tors. eta vs tors. theta energy: -40.728 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. 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: -710.706865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.706865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.506865 (E_RNA) where: Base-Base interactions energy: -392.538 where: short stacking energy: -152.300 Base-Backbone interact. energy: 4.750 local terms energy: -198.718508 where: bonds (distance) C4'-P energy: -39.247 bonds (distance) P-C4' energy: -47.259 flat angles C4'-P-C4' energy: -35.652 flat angles P-C4'-P energy: -33.944 tors. eta vs tors. theta energy: -42.617 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 143 Temperature: 1.200000 Total energy: -711.751466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.751466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.551466 (E_RNA) where: Base-Base interactions energy: -394.831 where: short stacking energy: -152.805 Base-Backbone interact. energy: 4.380 local terms energy: -197.100263 where: bonds (distance) C4'-P energy: -39.930 bonds (distance) P-C4' energy: -46.189 flat angles C4'-P-C4' energy: -34.696 flat angles P-C4'-P energy: -32.949 tors. eta vs tors. theta energy: -43.336 Dist. restrs. and SS energy: -124.200 (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: 6 ===================================== Write number: 143 Temperature: 1.250000 Total energy: -714.649974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.649974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.449974 (E_RNA) where: Base-Base interactions energy: -398.460 where: short stacking energy: -153.104 Base-Backbone interact. energy: 6.073 local terms energy: -198.063306 where: bonds (distance) C4'-P energy: -39.885 bonds (distance) P-C4' energy: -46.670 flat angles C4'-P-C4' energy: -36.448 flat angles P-C4'-P energy: -32.081 tors. eta vs tors. theta energy: -42.980 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 143 Temperature: 1.300000 Total energy: -706.225639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.225639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.025639 (E_RNA) where: Base-Base interactions energy: -391.928 where: short stacking energy: -152.127 Base-Backbone interact. energy: 5.377 local terms energy: -195.474977 where: bonds (distance) C4'-P energy: -37.445 bonds (distance) P-C4' energy: -47.216 flat angles C4'-P-C4' energy: -35.903 flat angles P-C4'-P energy: -32.604 tors. eta vs tors. theta energy: -42.307 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 143 Temperature: 1.350000 Total energy: -704.524652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.524652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.324652 (E_RNA) where: Base-Base interactions energy: -386.917 where: short stacking energy: -150.576 Base-Backbone interact. energy: 5.366 local terms energy: -198.774597 where: bonds (distance) C4'-P energy: -39.495 bonds (distance) P-C4' energy: -46.998 flat angles C4'-P-C4' energy: -35.907 flat angles P-C4'-P energy: -33.124 tors. eta vs tors. theta energy: -43.251 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 144 Temperature: 0.900000 Total energy: -718.171247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.171247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.971247 (E_RNA) where: Base-Base interactions energy: -399.702 where: short stacking energy: -154.417 Base-Backbone interact. energy: 5.098 local terms energy: -199.367666 where: bonds (distance) C4'-P energy: -40.480 bonds (distance) P-C4' energy: -47.428 flat angles C4'-P-C4' energy: -35.607 flat angles P-C4'-P energy: -32.928 tors. eta vs tors. theta energy: -42.925 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 144 Temperature: 0.950000 Total energy: -714.310675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.310675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.110675 (E_RNA) where: Base-Base interactions energy: -396.413 where: short stacking energy: -154.949 Base-Backbone interact. energy: 5.367 local terms energy: -199.063949 where: bonds (distance) C4'-P energy: -39.106 bonds (distance) P-C4' energy: -46.318 flat angles C4'-P-C4' energy: -36.884 flat angles P-C4'-P energy: -33.411 tors. eta vs tors. theta energy: -43.344 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 144 Temperature: 1.000000 Total energy: -719.690022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.690022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.490022 (E_RNA) where: Base-Base interactions energy: -401.691 where: short stacking energy: -156.019 Base-Backbone interact. energy: 5.289 local terms energy: -199.088476 where: bonds (distance) C4'-P energy: -38.572 bonds (distance) P-C4' energy: -47.235 flat angles C4'-P-C4' energy: -36.309 flat angles P-C4'-P energy: -34.123 tors. eta vs tors. theta energy: -42.851 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 144 Temperature: 1.050000 Total energy: -713.345164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.345164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.145164 (E_RNA) where: Base-Base interactions energy: -395.865 where: short stacking energy: -157.157 Base-Backbone interact. energy: 5.406 local terms energy: -198.686244 where: bonds (distance) C4'-P energy: -39.938 bonds (distance) P-C4' energy: -47.023 flat angles C4'-P-C4' energy: -35.547 flat angles P-C4'-P energy: -32.463 tors. eta vs tors. theta energy: -43.715 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 144 Temperature: 1.100000 Total energy: -713.293207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.293207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.093207 (E_RNA) where: Base-Base interactions energy: -395.628 where: short stacking energy: -154.376 Base-Backbone interact. energy: 5.307 local terms energy: -198.772098 where: bonds (distance) C4'-P energy: -39.023 bonds (distance) P-C4' energy: -47.027 flat angles C4'-P-C4' energy: -36.522 flat angles P-C4'-P energy: -33.228 tors. eta vs tors. theta energy: -42.973 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. 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: -712.001263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.001263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.801263 (E_RNA) where: Base-Base interactions energy: -395.750 where: short stacking energy: -152.555 Base-Backbone interact. energy: 5.315 local terms energy: -197.366235 where: bonds (distance) C4'-P energy: -38.783 bonds (distance) P-C4' energy: -47.403 flat angles C4'-P-C4' energy: -36.548 flat angles P-C4'-P energy: -31.834 tors. eta vs tors. theta energy: -42.798 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 144 Temperature: 1.200000 Total energy: -714.493945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.493945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.293945 (E_RNA) where: Base-Base interactions energy: -398.149 where: short stacking energy: -155.020 Base-Backbone interact. energy: 4.883 local terms energy: -197.027491 where: bonds (distance) C4'-P energy: -39.165 bonds (distance) P-C4' energy: -47.235 flat angles C4'-P-C4' energy: -35.737 flat angles P-C4'-P energy: -31.743 tors. eta vs tors. theta energy: -43.148 Dist. restrs. and SS energy: -124.200 (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: 144 Temperature: 1.250000 Total energy: -709.114337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.114337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.914337 (E_RNA) where: Base-Base interactions energy: -392.302 where: short stacking energy: -151.620 Base-Backbone interact. energy: 5.348 local terms energy: -197.960374 where: bonds (distance) C4'-P energy: -39.574 bonds (distance) P-C4' energy: -46.765 flat angles C4'-P-C4' energy: -34.922 flat angles P-C4'-P energy: -33.057 tors. eta vs tors. theta energy: -43.642 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 144 Temperature: 1.300000 Total energy: -708.610594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.610594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.410594 (E_RNA) where: Base-Base interactions energy: -395.586 where: short stacking energy: -155.813 Base-Backbone interact. energy: 6.668 local terms energy: -195.493280 where: bonds (distance) C4'-P energy: -39.405 bonds (distance) P-C4' energy: -45.800 flat angles C4'-P-C4' energy: -36.512 flat angles P-C4'-P energy: -32.185 tors. eta vs tors. theta energy: -41.592 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 144 Temperature: 1.350000 Total energy: -703.552132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.552132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.352132 (E_RNA) where: Base-Base interactions energy: -389.258 where: short stacking energy: -143.922 Base-Backbone interact. energy: 3.985 local terms energy: -194.079316 where: bonds (distance) C4'-P energy: -38.414 bonds (distance) P-C4' energy: -47.266 flat angles C4'-P-C4' energy: -33.195 flat angles P-C4'-P energy: -34.809 tors. eta vs tors. theta energy: -40.395 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 145 Temperature: 0.900000 Total energy: -718.421210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.421210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.221210 (E_RNA) where: Base-Base interactions energy: -398.855 where: short stacking energy: -154.332 Base-Backbone interact. energy: 5.300 local terms energy: -200.666790 where: bonds (distance) C4'-P energy: -40.054 bonds (distance) P-C4' energy: -47.707 flat angles C4'-P-C4' energy: -36.363 flat angles P-C4'-P energy: -33.252 tors. eta vs tors. theta energy: -43.292 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 145 Temperature: 0.950000 Total energy: -716.995332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.995332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.795332 (E_RNA) where: Base-Base interactions energy: -396.238 where: short stacking energy: -153.793 Base-Backbone interact. energy: 4.308 local terms energy: -200.865324 where: bonds (distance) C4'-P energy: -39.984 bonds (distance) P-C4' energy: -47.950 flat angles C4'-P-C4' energy: -36.565 flat angles P-C4'-P energy: -32.876 tors. eta vs tors. theta energy: -43.491 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 145 Temperature: 1.000000 Total energy: -716.325689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.325689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.125689 (E_RNA) where: Base-Base interactions energy: -402.569 where: short stacking energy: -150.322 Base-Backbone interact. energy: 5.321 local terms energy: -194.877325 where: bonds (distance) C4'-P energy: -38.865 bonds (distance) P-C4' energy: -47.238 flat angles C4'-P-C4' energy: -35.823 flat angles P-C4'-P energy: -30.550 tors. eta vs tors. theta energy: -42.401 Dist. restrs. and SS energy: -124.200 (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: 9 ===================================== Write number: 145 Temperature: 1.050000 Total energy: -701.519130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.519130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.319130 (E_RNA) where: Base-Base interactions energy: -385.748 where: short stacking energy: -148.608 Base-Backbone interact. energy: 5.342 local terms energy: -196.913761 where: bonds (distance) C4'-P energy: -39.031 bonds (distance) P-C4' energy: -48.176 flat angles C4'-P-C4' energy: -35.951 flat angles P-C4'-P energy: -31.447 tors. eta vs tors. theta energy: -42.308 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 145 Temperature: 1.100000 Total energy: -708.853898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.853898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.653898 (E_RNA) where: Base-Base interactions energy: -390.958 where: short stacking energy: -148.109 Base-Backbone interact. energy: 5.744 local terms energy: -199.440103 where: bonds (distance) C4'-P energy: -39.351 bonds (distance) P-C4' energy: -48.176 flat angles C4'-P-C4' energy: -34.413 flat angles P-C4'-P energy: -34.187 tors. eta vs tors. theta energy: -43.313 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 145 Temperature: 1.150000 Total energy: -707.257861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.257861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.057861 (E_RNA) where: Base-Base interactions energy: -393.055 where: short stacking energy: -145.949 Base-Backbone interact. energy: 5.359 local terms energy: -195.361628 where: bonds (distance) C4'-P energy: -38.031 bonds (distance) P-C4' energy: -46.124 flat angles C4'-P-C4' energy: -34.765 flat angles P-C4'-P energy: -31.997 tors. eta vs tors. theta energy: -44.445 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 145 Temperature: 1.200000 Total energy: -706.329029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.329029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.129029 (E_RNA) where: Base-Base interactions energy: -391.704 where: short stacking energy: -152.795 Base-Backbone interact. energy: 5.582 local terms energy: -196.007243 where: bonds (distance) C4'-P energy: -40.046 bonds (distance) P-C4' energy: -47.167 flat angles C4'-P-C4' energy: -34.064 flat angles P-C4'-P energy: -32.146 tors. eta vs tors. theta energy: -42.583 Dist. restrs. and SS energy: -124.200 (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: 145 Temperature: 1.250000 Total energy: -703.926057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.926057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.726057 (E_RNA) where: Base-Base interactions energy: -390.212 where: short stacking energy: -150.970 Base-Backbone interact. energy: 6.356 local terms energy: -195.869258 where: bonds (distance) C4'-P energy: -38.448 bonds (distance) P-C4' energy: -47.161 flat angles C4'-P-C4' energy: -35.876 flat angles P-C4'-P energy: -31.472 tors. eta vs tors. theta energy: -42.912 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 145 Temperature: 1.300000 Total energy: -704.058853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.058853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.858853 (E_RNA) where: Base-Base interactions energy: -391.031 where: short stacking energy: -139.156 Base-Backbone interact. energy: 5.158 local terms energy: -193.986810 where: bonds (distance) C4'-P energy: -40.170 bonds (distance) P-C4' energy: -47.946 flat angles C4'-P-C4' energy: -36.580 flat angles P-C4'-P energy: -31.280 tors. eta vs tors. theta energy: -38.010 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 145 Temperature: 1.350000 Total energy: -704.738645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.738645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.538645 (E_RNA) where: Base-Base interactions energy: -395.247 where: short stacking energy: -152.677 Base-Backbone interact. energy: 6.752 local terms energy: -192.044023 where: bonds (distance) C4'-P energy: -38.216 bonds (distance) P-C4' energy: -46.710 flat angles C4'-P-C4' energy: -35.839 flat angles P-C4'-P energy: -28.991 tors. eta vs tors. theta energy: -42.288 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 146 Temperature: 0.900000 Total energy: -718.228810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.228810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.028810 (E_RNA) where: Base-Base interactions energy: -401.991 where: short stacking energy: -153.495 Base-Backbone interact. energy: 5.313 local terms energy: -197.351008 where: bonds (distance) C4'-P energy: -38.237 bonds (distance) P-C4' energy: -47.139 flat angles C4'-P-C4' energy: -36.514 flat angles P-C4'-P energy: -33.564 tors. eta vs tors. theta energy: -41.897 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 146 Temperature: 0.950000 Total energy: -717.871969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.871969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.671969 (E_RNA) where: Base-Base interactions energy: -399.709 where: short stacking energy: -153.762 Base-Backbone interact. energy: 5.306 local terms energy: -199.269009 where: bonds (distance) C4'-P energy: -39.930 bonds (distance) P-C4' energy: -47.943 flat angles C4'-P-C4' energy: -36.181 flat angles P-C4'-P energy: -33.007 tors. eta vs tors. theta energy: -42.208 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 146 Temperature: 1.000000 Total energy: -713.170548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.170548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.970548 (E_RNA) where: Base-Base interactions energy: -398.127 where: short stacking energy: -147.979 Base-Backbone interact. energy: 4.548 local terms energy: -195.391704 where: bonds (distance) C4'-P energy: -39.487 bonds (distance) P-C4' energy: -47.685 flat angles C4'-P-C4' energy: -33.752 flat angles P-C4'-P energy: -33.410 tors. eta vs tors. theta energy: -41.058 Dist. restrs. and SS energy: -124.200 (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: 4 ===================================== Write number: 146 Temperature: 1.050000 Total energy: -712.997413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.997413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.797413 (E_RNA) where: Base-Base interactions energy: -395.120 where: short stacking energy: -154.221 Base-Backbone interact. energy: 5.328 local terms energy: -199.005987 where: bonds (distance) C4'-P energy: -39.868 bonds (distance) P-C4' energy: -47.685 flat angles C4'-P-C4' energy: -35.615 flat angles P-C4'-P energy: -33.297 tors. eta vs tors. theta energy: -42.541 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 146 Temperature: 1.100000 Total energy: -712.634445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.634445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.434445 (E_RNA) where: Base-Base interactions energy: -398.940 where: short stacking energy: -149.685 Base-Backbone interact. energy: 5.699 local terms energy: -195.193529 where: bonds (distance) C4'-P energy: -36.262 bonds (distance) P-C4' energy: -47.682 flat angles C4'-P-C4' energy: -34.244 flat angles P-C4'-P energy: -32.857 tors. eta vs tors. theta energy: -44.149 Dist. restrs. and SS energy: -124.200 (S_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: 146 Temperature: 1.150000 Total energy: -709.180411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.180411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.980411 (E_RNA) where: Base-Base interactions energy: -393.836 where: short stacking energy: -144.211 Base-Backbone interact. energy: 5.277 local terms energy: -196.421437 where: bonds (distance) C4'-P energy: -39.583 bonds (distance) P-C4' energy: -47.915 flat angles C4'-P-C4' energy: -35.490 flat angles P-C4'-P energy: -31.059 tors. eta vs tors. theta energy: -42.375 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 146 Temperature: 1.200000 Total energy: -712.274627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.274627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.074627 (E_RNA) where: Base-Base interactions energy: -397.954 where: short stacking energy: -154.437 Base-Backbone interact. energy: 5.363 local terms energy: -195.483793 where: bonds (distance) C4'-P energy: -39.139 bonds (distance) P-C4' energy: -43.762 flat angles C4'-P-C4' energy: -35.128 flat angles P-C4'-P energy: -34.278 tors. eta vs tors. theta energy: -43.177 Dist. restrs. and SS energy: -124.200 (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: 10 ===================================== Write number: 146 Temperature: 1.250000 Total energy: -695.466217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.466217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.266217 (E_RNA) where: Base-Base interactions energy: -387.388 where: short stacking energy: -138.946 Base-Backbone interact. energy: 5.257 local terms energy: -189.134889 where: bonds (distance) C4'-P energy: -39.843 bonds (distance) P-C4' energy: -47.685 flat angles C4'-P-C4' energy: -30.624 flat angles P-C4'-P energy: -34.158 tors. eta vs tors. theta energy: -36.826 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 146 Temperature: 1.300000 Total energy: -701.872120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.872120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.672120 (E_RNA) where: Base-Base interactions energy: -393.967 where: short stacking energy: -144.969 Base-Backbone interact. energy: 6.132 local terms energy: -189.837850 where: bonds (distance) C4'-P energy: -37.302 bonds (distance) P-C4' energy: -47.492 flat angles C4'-P-C4' energy: -34.916 flat angles P-C4'-P energy: -27.370 tors. eta vs tors. theta energy: -42.758 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 146 Temperature: 1.350000 Total energy: -712.887261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.887261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.687261 (E_RNA) where: Base-Base interactions energy: -401.054 where: short stacking energy: -146.631 Base-Backbone interact. energy: 6.892 local terms energy: -194.525402 where: bonds (distance) C4'-P energy: -38.316 bonds (distance) P-C4' energy: -46.124 flat angles C4'-P-C4' energy: -35.849 flat angles P-C4'-P energy: -32.078 tors. eta vs tors. theta energy: -42.158 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 147 Temperature: 0.900000 Total energy: -717.585171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.585171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.385171 (E_RNA) where: Base-Base interactions energy: -398.326 where: short stacking energy: -151.966 Base-Backbone interact. energy: 5.192 local terms energy: -200.250826 where: bonds (distance) C4'-P energy: -40.170 bonds (distance) P-C4' energy: -47.167 flat angles C4'-P-C4' energy: -37.025 flat angles P-C4'-P energy: -32.887 tors. eta vs tors. theta energy: -43.001 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 147 Temperature: 0.950000 Total energy: -711.814984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.814984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.614984 (E_RNA) where: Base-Base interactions energy: -394.618 where: short stacking energy: -153.600 Base-Backbone interact. energy: 5.335 local terms energy: -198.332633 where: bonds (distance) C4'-P energy: -40.232 bonds (distance) P-C4' energy: -46.872 flat angles C4'-P-C4' energy: -36.343 flat angles P-C4'-P energy: -32.513 tors. eta vs tors. theta energy: -42.372 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 147 Temperature: 1.000000 Total energy: -713.406290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.406290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.206290 (E_RNA) where: Base-Base interactions energy: -397.325 where: short stacking energy: -154.131 Base-Backbone interact. energy: 5.392 local terms energy: -197.272843 where: bonds (distance) C4'-P energy: -38.436 bonds (distance) P-C4' energy: -47.424 flat angles C4'-P-C4' energy: -35.578 flat angles P-C4'-P energy: -32.585 tors. eta vs tors. theta energy: -43.249 Dist. restrs. and SS energy: -124.200 (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: 4 ===================================== Write number: 147 Temperature: 1.050000 Total energy: -715.625163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.625163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.425163 (E_RNA) where: Base-Base interactions energy: -398.937 where: short stacking energy: -154.960 Base-Backbone interact. energy: 5.734 local terms energy: -198.222174 where: bonds (distance) C4'-P energy: -38.908 bonds (distance) P-C4' energy: -47.713 flat angles C4'-P-C4' energy: -35.960 flat angles P-C4'-P energy: -32.324 tors. eta vs tors. theta energy: -43.317 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 147 Temperature: 1.100000 Total energy: -704.600681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.600681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.400681 (E_RNA) where: Base-Base interactions energy: -390.280 where: short stacking energy: -144.476 Base-Backbone interact. energy: 5.284 local terms energy: -195.405318 where: bonds (distance) C4'-P energy: -39.777 bonds (distance) P-C4' energy: -46.611 flat angles C4'-P-C4' energy: -34.357 flat angles P-C4'-P energy: -32.194 tors. eta vs tors. theta energy: -42.466 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 147 Temperature: 1.150000 Total energy: -710.239262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.239262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.039262 (E_RNA) where: Base-Base interactions energy: -394.065 where: short stacking energy: -150.048 Base-Backbone interact. energy: 4.563 local terms energy: -196.537752 where: bonds (distance) C4'-P energy: -39.893 bonds (distance) P-C4' energy: -45.319 flat angles C4'-P-C4' energy: -35.968 flat angles P-C4'-P energy: -32.790 tors. eta vs tors. theta energy: -42.568 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 147 Temperature: 1.200000 Total energy: -710.932357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.932357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.732357 (E_RNA) where: Base-Base interactions energy: -397.795 where: short stacking energy: -146.015 Base-Backbone interact. energy: 5.333 local terms energy: -194.271019 where: bonds (distance) C4'-P energy: -39.868 bonds (distance) P-C4' energy: -47.502 flat angles C4'-P-C4' energy: -35.852 flat angles P-C4'-P energy: -31.537 tors. eta vs tors. theta energy: -39.511 Dist. restrs. and SS energy: -124.200 (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: 10 ===================================== Write number: 147 Temperature: 1.250000 Total energy: -708.764507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.764507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.564507 (E_RNA) where: Base-Base interactions energy: -396.045 where: short stacking energy: -153.396 Base-Backbone interact. energy: 4.870 local terms energy: -193.389483 where: bonds (distance) C4'-P energy: -36.904 bonds (distance) P-C4' energy: -47.005 flat angles C4'-P-C4' energy: -35.265 flat angles P-C4'-P energy: -33.499 tors. eta vs tors. theta energy: -40.716 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 147 Temperature: 1.300000 Total energy: -701.710831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.710831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.510831 (E_RNA) where: Base-Base interactions energy: -391.151 where: short stacking energy: -140.380 Base-Backbone interact. energy: 4.648 local terms energy: -191.008164 where: bonds (distance) C4'-P energy: -37.177 bonds (distance) P-C4' energy: -47.456 flat angles C4'-P-C4' energy: -33.728 flat angles P-C4'-P energy: -33.466 tors. eta vs tors. theta energy: -39.182 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 147 Temperature: 1.350000 Total energy: -696.649073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.649073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.449073 (E_RNA) where: Base-Base interactions energy: -381.574 where: short stacking energy: -143.031 Base-Backbone interact. energy: 5.045 local terms energy: -195.920468 where: bonds (distance) C4'-P energy: -39.351 bonds (distance) P-C4' energy: -48.182 flat angles C4'-P-C4' energy: -35.176 flat angles P-C4'-P energy: -33.428 tors. eta vs tors. theta energy: -39.783 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 148 Temperature: 0.900000 Total energy: -716.257653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.257653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.057653 (E_RNA) where: Base-Base interactions energy: -395.039 where: short stacking energy: -156.163 Base-Backbone interact. energy: 2.824 local terms energy: -199.843029 where: bonds (distance) C4'-P energy: -39.637 bonds (distance) P-C4' energy: -47.689 flat angles C4'-P-C4' energy: -36.442 flat angles P-C4'-P energy: -34.128 tors. eta vs tors. theta energy: -41.948 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 148 Temperature: 0.950000 Total energy: -717.091071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.091071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.891071 (E_RNA) where: Base-Base interactions energy: -400.291 where: short stacking energy: -150.306 Base-Backbone interact. energy: 5.382 local terms energy: -197.981727 where: bonds (distance) C4'-P energy: -39.699 bonds (distance) P-C4' energy: -47.692 flat angles C4'-P-C4' energy: -35.674 flat angles P-C4'-P energy: -33.911 tors. eta vs tors. theta energy: -41.006 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 148 Temperature: 1.000000 Total energy: -716.997117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.997117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.797117 (E_RNA) where: Base-Base interactions energy: -399.087 where: short stacking energy: -155.354 Base-Backbone interact. energy: 5.296 local terms energy: -199.006817 where: bonds (distance) C4'-P energy: -40.232 bonds (distance) P-C4' energy: -47.452 flat angles C4'-P-C4' energy: -35.813 flat angles P-C4'-P energy: -33.189 tors. eta vs tors. theta energy: -42.320 Dist. restrs. and SS energy: -124.200 (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: 3 ===================================== Write number: 148 Temperature: 1.050000 Total energy: -711.504886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.504886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.304886 (E_RNA) where: Base-Base interactions energy: -396.846 where: short stacking energy: -148.183 Base-Backbone interact. energy: 5.412 local terms energy: -195.871718 where: bonds (distance) C4'-P energy: -38.457 bonds (distance) P-C4' energy: -47.496 flat angles C4'-P-C4' energy: -36.434 flat angles P-C4'-P energy: -34.206 tors. eta vs tors. theta energy: -39.279 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 148 Temperature: 1.100000 Total energy: -702.199366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.199366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.999366 (E_RNA) where: Base-Base interactions energy: -383.093 where: short stacking energy: -144.797 Base-Backbone interact. energy: 4.635 local terms energy: -199.540519 where: bonds (distance) C4'-P energy: -40.294 bonds (distance) P-C4' energy: -47.710 flat angles C4'-P-C4' energy: -36.885 flat angles P-C4'-P energy: -34.576 tors. eta vs tors. theta energy: -40.075 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 148 Temperature: 1.150000 Total energy: -711.223121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.223121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.023121 (E_RNA) where: Base-Base interactions energy: -396.203 where: short stacking energy: -148.722 Base-Backbone interact. energy: 5.347 local terms energy: -196.167383 where: bonds (distance) C4'-P energy: -39.173 bonds (distance) P-C4' energy: -46.741 flat angles C4'-P-C4' energy: -35.126 flat angles P-C4'-P energy: -33.332 tors. eta vs tors. theta energy: -41.796 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 148 Temperature: 1.200000 Total energy: -709.018149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.018149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.818149 (E_RNA) where: Base-Base interactions energy: -391.542 where: short stacking energy: -149.291 Base-Backbone interact. energy: 5.312 local terms energy: -198.588378 where: bonds (distance) C4'-P energy: -40.472 bonds (distance) P-C4' energy: -46.192 flat angles C4'-P-C4' energy: -34.418 flat angles P-C4'-P energy: -34.423 tors. eta vs tors. theta energy: -43.083 Dist. restrs. and SS energy: -124.200 (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: 2 ===================================== Write number: 148 Temperature: 1.250000 Total energy: -704.790631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.790631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.590631 (E_RNA) where: Base-Base interactions energy: -392.179 where: short stacking energy: -144.669 Base-Backbone interact. energy: 4.670 local terms energy: -193.080951 where: bonds (distance) C4'-P energy: -39.209 bonds (distance) P-C4' energy: -48.186 flat angles C4'-P-C4' energy: -35.335 flat angles P-C4'-P energy: -27.417 tors. eta vs tors. theta energy: -42.934 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 148 Temperature: 1.300000 Total energy: -700.285923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.285923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.085923 (E_RNA) where: Base-Base interactions energy: -384.910 where: short stacking energy: -148.340 Base-Backbone interact. energy: 5.288 local terms energy: -196.463913 where: bonds (distance) C4'-P energy: -38.697 bonds (distance) P-C4' energy: -47.397 flat angles C4'-P-C4' energy: -35.082 flat angles P-C4'-P energy: -33.221 tors. eta vs tors. theta energy: -42.067 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 148 Temperature: 1.350000 Total energy: -699.358166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.358166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.158166 (E_RNA) where: Base-Base interactions energy: -386.577 where: short stacking energy: -147.737 Base-Backbone interact. energy: 5.274 local terms energy: -193.855163 where: bonds (distance) C4'-P energy: -38.464 bonds (distance) P-C4' energy: -44.621 flat angles C4'-P-C4' energy: -35.126 flat angles P-C4'-P energy: -33.404 tors. eta vs tors. theta energy: -42.241 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 149 Temperature: 0.900000 Total energy: -717.228356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.228356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.028356 (E_RNA) where: Base-Base interactions energy: -400.957 where: short stacking energy: -155.893 Base-Backbone interact. energy: 5.388 local terms energy: -197.459750 where: bonds (distance) C4'-P energy: -38.216 bonds (distance) P-C4' energy: -47.492 flat angles C4'-P-C4' energy: -35.635 flat angles P-C4'-P energy: -33.099 tors. eta vs tors. theta energy: -43.018 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 149 Temperature: 0.950000 Total energy: -716.725509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.725509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.525509 (E_RNA) where: Base-Base interactions energy: -399.600 where: short stacking energy: -155.111 Base-Backbone interact. energy: 5.402 local terms energy: -198.327622 where: bonds (distance) C4'-P energy: -39.433 bonds (distance) P-C4' energy: -47.918 flat angles C4'-P-C4' energy: -35.995 flat angles P-C4'-P energy: -32.836 tors. eta vs tors. theta energy: -42.146 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 149 Temperature: 1.000000 Total energy: -714.098020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.098020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.898020 (E_RNA) where: Base-Base interactions energy: -398.761 where: short stacking energy: -151.605 Base-Backbone interact. energy: 5.059 local terms energy: -196.196713 where: bonds (distance) C4'-P energy: -39.487 bonds (distance) P-C4' energy: -46.998 flat angles C4'-P-C4' energy: -35.739 flat angles P-C4'-P energy: -31.237 tors. eta vs tors. theta energy: -42.736 Dist. restrs. and SS energy: -124.200 (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: 3 ===================================== Write number: 149 Temperature: 1.050000 Total energy: -713.225798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.225798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.025798 (E_RNA) where: Base-Base interactions energy: -396.669 where: short stacking energy: -150.617 Base-Backbone interact. energy: 5.308 local terms energy: -197.664691 where: bonds (distance) C4'-P energy: -38.411 bonds (distance) P-C4' energy: -46.906 flat angles C4'-P-C4' energy: -36.987 flat angles P-C4'-P energy: -32.633 tors. eta vs tors. theta energy: -42.727 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 149 Temperature: 1.100000 Total energy: -711.811686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.811686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.611686 (E_RNA) where: Base-Base interactions energy: -396.344 where: short stacking energy: -153.122 Base-Backbone interact. energy: 5.413 local terms energy: -196.681326 where: bonds (distance) C4'-P energy: -38.821 bonds (distance) P-C4' energy: -47.452 flat angles C4'-P-C4' energy: -36.627 flat angles P-C4'-P energy: -32.422 tors. eta vs tors. theta energy: -41.359 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 149 Temperature: 1.150000 Total energy: -705.437460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.437460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.237460 (E_RNA) where: Base-Base interactions energy: -393.071 where: short stacking energy: -143.000 Base-Backbone interact. energy: 5.401 local terms energy: -193.567311 where: bonds (distance) C4'-P energy: -37.889 bonds (distance) P-C4' energy: -47.452 flat angles C4'-P-C4' energy: -35.396 flat angles P-C4'-P energy: -30.458 tors. eta vs tors. theta energy: -42.371 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 149 Temperature: 1.200000 Total energy: -701.591414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.591414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.391414 (E_RNA) where: Base-Base interactions energy: -389.840 where: short stacking energy: -143.527 Base-Backbone interact. energy: 5.436 local terms energy: -192.987705 where: bonds (distance) C4'-P energy: -38.576 bonds (distance) P-C4' energy: -47.946 flat angles C4'-P-C4' energy: -36.325 flat angles P-C4'-P energy: -29.440 tors. eta vs tors. theta energy: -40.700 Dist. restrs. and SS energy: -124.200 (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: 1 ===================================== Write number: 149 Temperature: 1.250000 Total energy: -703.210389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.210389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.010389 (E_RNA) where: Base-Base interactions energy: -390.138 where: short stacking energy: -150.294 Base-Backbone interact. energy: 5.081 local terms energy: -193.953157 where: bonds (distance) C4'-P energy: -38.989 bonds (distance) P-C4' energy: -45.695 flat angles C4'-P-C4' energy: -34.792 flat angles P-C4'-P energy: -33.337 tors. eta vs tors. theta energy: -41.141 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 149 Temperature: 1.300000 Total energy: -706.429291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.429291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.229291 (E_RNA) where: Base-Base interactions energy: -390.002 where: short stacking energy: -149.090 Base-Backbone interact. energy: 5.211 local terms energy: -197.438310 where: bonds (distance) C4'-P energy: -38.978 bonds (distance) P-C4' energy: -48.179 flat angles C4'-P-C4' energy: -34.115 flat angles P-C4'-P energy: -34.481 tors. eta vs tors. theta energy: -41.685 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 149 Temperature: 1.350000 Total energy: -703.141380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.141380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.941380 (E_RNA) where: Base-Base interactions energy: -385.915 where: short stacking energy: -145.277 Base-Backbone interact. energy: 5.410 local terms energy: -198.436623 where: bonds (distance) C4'-P energy: -39.777 bonds (distance) P-C4' energy: -47.492 flat angles C4'-P-C4' energy: -34.702 flat angles P-C4'-P energy: -34.920 tors. eta vs tors. theta energy: -41.545 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 150 Temperature: 0.900000 Total energy: -714.221103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.221103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.021103 (E_RNA) where: Base-Base interactions energy: -396.637 where: short stacking energy: -144.712 Base-Backbone interact. energy: 4.803 local terms energy: -198.187081 where: bonds (distance) C4'-P energy: -39.405 bonds (distance) P-C4' energy: -48.179 flat angles C4'-P-C4' energy: -36.557 flat angles P-C4'-P energy: -32.808 tors. eta vs tors. theta energy: -41.238 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 150 Temperature: 0.950000 Total energy: -715.876821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.876821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.676821 (E_RNA) where: Base-Base interactions energy: -400.654 where: short stacking energy: -152.865 Base-Backbone interact. energy: 5.435 local terms energy: -196.457468 where: bonds (distance) C4'-P energy: -38.658 bonds (distance) P-C4' energy: -47.939 flat angles C4'-P-C4' energy: -33.093 flat angles P-C4'-P energy: -31.882 tors. eta vs tors. theta energy: -44.885 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 150 Temperature: 1.000000 Total energy: -713.203572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.203572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.003572 (E_RNA) where: Base-Base interactions energy: -395.961 where: short stacking energy: -147.103 Base-Backbone interact. energy: 5.714 local terms energy: -198.756210 where: bonds (distance) C4'-P energy: -40.340 bonds (distance) P-C4' energy: -47.657 flat angles C4'-P-C4' energy: -35.617 flat angles P-C4'-P energy: -31.505 tors. eta vs tors. theta energy: -43.638 Dist. restrs. and SS energy: -124.200 (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: 3 ===================================== Write number: 150 Temperature: 1.050000 Total energy: -714.822390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.822390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.622390 (E_RNA) where: Base-Base interactions energy: -398.065 where: short stacking energy: -153.029 Base-Backbone interact. energy: 6.016 local terms energy: -198.572836 where: bonds (distance) C4'-P energy: -39.015 bonds (distance) P-C4' energy: -47.946 flat angles C4'-P-C4' energy: -36.725 flat angles P-C4'-P energy: -32.497 tors. eta vs tors. theta energy: -42.389 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 150 Temperature: 1.100000 Total energy: -715.160905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.160905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.960905 (E_RNA) where: Base-Base interactions energy: -395.275 where: short stacking energy: -154.255 Base-Backbone interact. energy: 3.565 local terms energy: -199.250877 where: bonds (distance) C4'-P energy: -39.893 bonds (distance) P-C4' energy: -46.987 flat angles C4'-P-C4' energy: -36.744 flat angles P-C4'-P energy: -32.420 tors. eta vs tors. theta energy: -43.208 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 150 Temperature: 1.150000 Total energy: -704.314525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.314525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.114525 (E_RNA) where: Base-Base interactions energy: -390.131 where: short stacking energy: -146.966 Base-Backbone interact. energy: 5.373 local terms energy: -195.356660 where: bonds (distance) C4'-P energy: -40.108 bonds (distance) P-C4' energy: -48.176 flat angles C4'-P-C4' energy: -32.596 flat angles P-C4'-P energy: -34.468 tors. eta vs tors. theta energy: -40.008 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 150 Temperature: 1.200000 Total energy: -706.317725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.317725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.117725 (E_RNA) where: Base-Base interactions energy: -390.271 where: short stacking energy: -149.219 Base-Backbone interact. energy: 5.301 local terms energy: -197.148362 where: bonds (distance) C4'-P energy: -37.907 bonds (distance) P-C4' energy: -47.489 flat angles C4'-P-C4' energy: -36.048 flat angles P-C4'-P energy: -34.124 tors. eta vs tors. theta energy: -41.580 Dist. restrs. and SS energy: -124.200 (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: 10 ===================================== Write number: 150 Temperature: 1.250000 Total energy: -709.164617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.164617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.964617 (E_RNA) where: Base-Base interactions energy: -397.046 where: short stacking energy: -142.710 Base-Backbone interact. energy: 5.422 local terms energy: -193.341019 where: bonds (distance) C4'-P energy: -38.527 bonds (distance) P-C4' energy: -47.492 flat angles C4'-P-C4' energy: -36.760 flat angles P-C4'-P energy: -29.965 tors. eta vs tors. theta energy: -40.597 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 150 Temperature: 1.300000 Total energy: -707.773254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.773254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.573254 (E_RNA) where: Base-Base interactions energy: -394.325 where: short stacking energy: -152.804 Base-Backbone interact. energy: 4.831 local terms energy: -194.079858 where: bonds (distance) C4'-P energy: -39.831 bonds (distance) P-C4' energy: -47.710 flat angles C4'-P-C4' energy: -36.037 flat angles P-C4'-P energy: -28.672 tors. eta vs tors. theta energy: -41.831 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 150 Temperature: 1.350000 Total energy: -701.149076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.149076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.949076 (E_RNA) where: Base-Base interactions energy: -396.166 where: short stacking energy: -145.240 Base-Backbone interact. energy: 5.123 local terms energy: -185.906082 where: bonds (distance) C4'-P energy: -38.278 bonds (distance) P-C4' energy: -45.695 flat angles C4'-P-C4' energy: -32.525 flat angles P-C4'-P energy: -30.938 tors. eta vs tors. theta energy: -38.470 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 151 Temperature: 0.900000 Total energy: -719.723157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.723157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.523157 (E_RNA) where: Base-Base interactions energy: -405.776 where: short stacking energy: -147.663 Base-Backbone interact. energy: 5.187 local terms energy: -194.934566 where: bonds (distance) C4'-P energy: -38.448 bonds (distance) P-C4' energy: -47.943 flat angles C4'-P-C4' energy: -35.110 flat angles P-C4'-P energy: -32.225 tors. eta vs tors. theta energy: -41.209 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 151 Temperature: 0.950000 Total energy: -712.708379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.708379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.508379 (E_RNA) where: Base-Base interactions energy: -394.553 where: short stacking energy: -146.465 Base-Backbone interact. energy: 5.414 local terms energy: -199.369508 where: bonds (distance) C4'-P energy: -38.356 bonds (distance) P-C4' energy: -47.456 flat angles C4'-P-C4' energy: -36.868 flat angles P-C4'-P energy: -33.290 tors. eta vs tors. theta energy: -43.400 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 151 Temperature: 1.000000 Total energy: -714.520949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.520949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.320949 (E_RNA) where: Base-Base interactions energy: -397.923 where: short stacking energy: -153.656 Base-Backbone interact. energy: 5.320 local terms energy: -197.717930 where: bonds (distance) C4'-P energy: -40.356 bonds (distance) P-C4' energy: -47.918 flat angles C4'-P-C4' energy: -35.746 flat angles P-C4'-P energy: -31.392 tors. eta vs tors. theta energy: -42.306 Dist. restrs. and SS energy: -124.200 (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: 151 Temperature: 1.050000 Total energy: -709.800174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.800174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.600174 (E_RNA) where: Base-Base interactions energy: -391.892 where: short stacking energy: -147.609 Base-Backbone interact. energy: 5.399 local terms energy: -199.106763 where: bonds (distance) C4'-P energy: -40.240 bonds (distance) P-C4' energy: -46.639 flat angles C4'-P-C4' energy: -36.438 flat angles P-C4'-P energy: -34.067 tors. eta vs tors. theta energy: -41.723 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 151 Temperature: 1.100000 Total energy: -716.257556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.257556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.057556 (E_RNA) where: Base-Base interactions energy: -396.858 where: short stacking energy: -151.174 Base-Backbone interact. energy: 5.637 local terms energy: -200.836444 where: bonds (distance) C4'-P energy: -39.938 bonds (distance) P-C4' energy: -48.176 flat angles C4'-P-C4' energy: -35.243 flat angles P-C4'-P energy: -34.206 tors. eta vs tors. theta energy: -43.273 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. 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: -709.591317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.591317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.391317 (E_RNA) where: Base-Base interactions energy: -394.217 where: short stacking energy: -149.988 Base-Backbone interact. energy: 5.322 local terms energy: -196.496857 where: bonds (distance) C4'-P energy: -40.348 bonds (distance) P-C4' energy: -46.639 flat angles C4'-P-C4' energy: -34.848 flat angles P-C4'-P energy: -32.146 tors. eta vs tors. theta energy: -42.516 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 151 Temperature: 1.200000 Total energy: -708.193261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.193261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.993261 (E_RNA) where: Base-Base interactions energy: -394.950 where: short stacking energy: -150.642 Base-Backbone interact. energy: 5.777 local terms energy: -194.820863 where: bonds (distance) C4'-P energy: -38.456 bonds (distance) P-C4' energy: -46.154 flat angles C4'-P-C4' energy: -36.480 flat angles P-C4'-P energy: -31.548 tors. eta vs tors. theta energy: -42.183 Dist. restrs. and SS energy: -124.200 (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: 2 ===================================== Write number: 151 Temperature: 1.250000 Total energy: -703.565813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.565813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.365813 (E_RNA) where: Base-Base interactions energy: -388.539 where: short stacking energy: -148.739 Base-Backbone interact. energy: 5.748 local terms energy: -196.575633 where: bonds (distance) C4'-P energy: -39.023 bonds (distance) P-C4' energy: -47.452 flat angles C4'-P-C4' energy: -36.479 flat angles P-C4'-P energy: -33.789 tors. eta vs tors. theta energy: -39.833 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 151 Temperature: 1.300000 Total energy: -701.859096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.859096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.659096 (E_RNA) where: Base-Base interactions energy: -391.919 where: short stacking energy: -150.265 Base-Backbone interact. energy: 5.474 local terms energy: -191.213910 where: bonds (distance) C4'-P energy: -38.217 bonds (distance) P-C4' energy: -46.579 flat angles C4'-P-C4' energy: -35.017 flat angles P-C4'-P energy: -32.354 tors. eta vs tors. theta energy: -39.047 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 151 Temperature: 1.350000 Total energy: -699.707673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.707673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.507673 (E_RNA) where: Base-Base interactions energy: -385.094 where: short stacking energy: -140.715 Base-Backbone interact. energy: 4.876 local terms energy: -195.289922 where: bonds (distance) C4'-P energy: -39.317 bonds (distance) P-C4' energy: -47.399 flat angles C4'-P-C4' energy: -35.867 flat angles P-C4'-P energy: -31.674 tors. eta vs tors. theta energy: -41.032 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 152 Temperature: 0.900000 Total energy: -715.633477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.633477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.433477 (E_RNA) where: Base-Base interactions energy: -399.940 where: short stacking energy: -146.124 Base-Backbone interact. energy: 6.242 local terms energy: -197.735704 where: bonds (distance) C4'-P energy: -39.947 bonds (distance) P-C4' energy: -47.238 flat angles C4'-P-C4' energy: -34.114 flat angles P-C4'-P energy: -34.326 tors. eta vs tors. theta energy: -42.111 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 152 Temperature: 0.950000 Total energy: -719.888927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.888927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.688927 (E_RNA) where: Base-Base interactions energy: -401.606 where: short stacking energy: -148.862 Base-Backbone interact. energy: 5.365 local terms energy: -199.447336 where: bonds (distance) C4'-P energy: -40.472 bonds (distance) P-C4' energy: -47.946 flat angles C4'-P-C4' energy: -36.374 flat angles P-C4'-P energy: -34.357 tors. eta vs tors. theta energy: -40.298 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 152 Temperature: 1.000000 Total energy: -714.800923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.800923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.600923 (E_RNA) where: Base-Base interactions energy: -396.911 where: short stacking energy: -155.055 Base-Backbone interact. energy: 3.856 local terms energy: -197.546371 where: bonds (distance) C4'-P energy: -40.046 bonds (distance) P-C4' energy: -47.489 flat angles C4'-P-C4' energy: -35.266 flat angles P-C4'-P energy: -32.316 tors. eta vs tors. theta energy: -42.430 Dist. restrs. and SS energy: -124.200 (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: 9 ===================================== Write number: 152 Temperature: 1.050000 Total energy: -717.065484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.065484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.865484 (E_RNA) where: Base-Base interactions energy: -397.180 where: short stacking energy: -154.378 Base-Backbone interact. energy: 5.031 local terms energy: -200.716611 where: bonds (distance) C4'-P energy: -39.661 bonds (distance) P-C4' energy: -47.660 flat angles C4'-P-C4' energy: -36.675 flat angles P-C4'-P energy: -33.547 tors. eta vs tors. theta energy: -43.173 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 152 Temperature: 1.100000 Total energy: -714.467683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.467683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.267683 (E_RNA) where: Base-Base interactions energy: -401.164 where: short stacking energy: -144.914 Base-Backbone interact. energy: 5.513 local terms energy: -194.616165 where: bonds (distance) C4'-P energy: -40.286 bonds (distance) P-C4' energy: -47.139 flat angles C4'-P-C4' energy: -33.436 flat angles P-C4'-P energy: -33.619 tors. eta vs tors. theta energy: -40.136 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 152 Temperature: 1.150000 Total energy: -712.712805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.712805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.512805 (E_RNA) where: Base-Base interactions energy: -396.767 where: short stacking energy: -154.289 Base-Backbone interact. energy: 6.708 local terms energy: -198.454512 where: bonds (distance) C4'-P energy: -38.626 bonds (distance) P-C4' energy: -47.452 flat angles C4'-P-C4' energy: -35.595 flat angles P-C4'-P energy: -34.127 tors. eta vs tors. theta energy: -42.654 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 152 Temperature: 1.200000 Total energy: -705.466719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.466719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.266719 (E_RNA) where: Base-Base interactions energy: -391.222 where: short stacking energy: -145.382 Base-Backbone interact. energy: 5.378 local terms energy: -195.422683 where: bonds (distance) C4'-P energy: -38.871 bonds (distance) P-C4' energy: -47.139 flat angles C4'-P-C4' energy: -36.074 flat angles P-C4'-P energy: -32.127 tors. eta vs tors. theta energy: -41.211 Dist. restrs. and SS energy: -124.200 (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: 6 ===================================== Write number: 152 Temperature: 1.250000 Total energy: -699.457774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.457774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.257774 (E_RNA) where: Base-Base interactions energy: -390.382 where: short stacking energy: -145.419 Base-Backbone interact. energy: 7.091 local terms energy: -191.966668 where: bonds (distance) C4'-P energy: -38.486 bonds (distance) P-C4' energy: -47.481 flat angles C4'-P-C4' energy: -33.658 flat angles P-C4'-P energy: -33.505 tors. eta vs tors. theta energy: -38.837 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 152 Temperature: 1.300000 Total energy: -710.887758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.887758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.687758 (E_RNA) where: Base-Base interactions energy: -399.126 where: short stacking energy: -146.182 Base-Backbone interact. energy: 5.191 local terms energy: -192.752867 where: bonds (distance) C4'-P energy: -37.744 bonds (distance) P-C4' energy: -45.688 flat angles C4'-P-C4' energy: -35.713 flat angles P-C4'-P energy: -33.986 tors. eta vs tors. theta energy: -39.622 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 152 Temperature: 1.350000 Total energy: -705.446111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.446111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.246111 (E_RNA) where: Base-Base interactions energy: -395.020 where: short stacking energy: -151.333 Base-Backbone interact. energy: 4.551 local terms energy: -190.776915 where: bonds (distance) C4'-P energy: -39.930 bonds (distance) P-C4' energy: -47.256 flat angles C4'-P-C4' energy: -32.425 flat angles P-C4'-P energy: -28.116 tors. eta vs tors. theta energy: -43.050 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 153 Temperature: 0.900000 Total energy: -715.256615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.256615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.056615 (E_RNA) where: Base-Base interactions energy: -394.875 where: short stacking energy: -151.399 Base-Backbone interact. energy: 3.664 local terms energy: -199.845722 where: bonds (distance) C4'-P energy: -40.464 bonds (distance) P-C4' energy: -47.939 flat angles C4'-P-C4' energy: -36.455 flat angles P-C4'-P energy: -31.614 tors. eta vs tors. theta energy: -43.374 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 153 Temperature: 0.950000 Total energy: -717.642096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.642096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.442096 (E_RNA) where: Base-Base interactions energy: -401.491 where: short stacking energy: -148.585 Base-Backbone interact. energy: 5.267 local terms energy: -197.217825 where: bonds (distance) C4'-P energy: -39.387 bonds (distance) P-C4' energy: -47.685 flat angles C4'-P-C4' energy: -35.767 flat angles P-C4'-P energy: -31.387 tors. eta vs tors. theta energy: -42.991 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 153 Temperature: 1.000000 Total energy: -711.637564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.637564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.437564 (E_RNA) where: Base-Base interactions energy: -392.934 where: short stacking energy: -151.732 Base-Backbone interact. energy: 5.253 local terms energy: -199.756251 where: bonds (distance) C4'-P energy: -40.356 bonds (distance) P-C4' energy: -47.660 flat angles C4'-P-C4' energy: -36.082 flat angles P-C4'-P energy: -34.514 tors. eta vs tors. theta energy: -41.144 Dist. restrs. and SS energy: -124.200 (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: 9 ===================================== Write number: 153 Temperature: 1.050000 Total energy: -713.094739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.094739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.894739 (E_RNA) where: Base-Base interactions energy: -393.154 where: short stacking energy: -155.416 Base-Backbone interact. energy: 5.082 local terms energy: -200.822059 where: bonds (distance) C4'-P energy: -39.823 bonds (distance) P-C4' energy: -47.477 flat angles C4'-P-C4' energy: -36.702 flat angles P-C4'-P energy: -33.351 tors. eta vs tors. theta energy: -43.469 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 153 Temperature: 1.100000 Total energy: -710.855774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.855774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.655774 (E_RNA) where: Base-Base interactions energy: -397.835 where: short stacking energy: -154.704 Base-Backbone interact. energy: 5.241 local terms energy: -194.061381 where: bonds (distance) C4'-P energy: -37.078 bonds (distance) P-C4' energy: -46.149 flat angles C4'-P-C4' energy: -36.616 flat angles P-C4'-P energy: -31.628 tors. eta vs tors. theta energy: -42.590 Dist. restrs. and SS energy: -124.200 (S_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: 153 Temperature: 1.150000 Total energy: -709.527360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.527360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.327360 (E_RNA) where: Base-Base interactions energy: -393.454 where: short stacking energy: -152.389 Base-Backbone interact. energy: 3.553 local terms energy: -195.426397 where: bonds (distance) C4'-P energy: -38.804 bonds (distance) P-C4' energy: -45.931 flat angles C4'-P-C4' energy: -34.915 flat angles P-C4'-P energy: -33.024 tors. eta vs tors. theta energy: -42.752 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 153 Temperature: 1.200000 Total energy: -707.527104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.527104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.327104 (E_RNA) where: Base-Base interactions energy: -389.836 where: short stacking energy: -153.012 Base-Backbone interact. energy: 5.310 local terms energy: -198.801031 where: bonds (distance) C4'-P energy: -40.240 bonds (distance) P-C4' energy: -47.449 flat angles C4'-P-C4' energy: -35.360 flat angles P-C4'-P energy: -33.027 tors. eta vs tors. theta energy: -42.725 Dist. restrs. and SS energy: -124.200 (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: 5 ===================================== Write number: 153 Temperature: 1.250000 Total energy: -701.813992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.813992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.613992 (E_RNA) where: Base-Base interactions energy: -388.278 where: short stacking energy: -147.642 Base-Backbone interact. energy: 5.250 local terms energy: -194.585226 where: bonds (distance) C4'-P energy: -37.516 bonds (distance) P-C4' energy: -47.259 flat angles C4'-P-C4' energy: -35.775 flat angles P-C4'-P energy: -33.442 tors. eta vs tors. theta energy: -40.593 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 153 Temperature: 1.300000 Total energy: -699.312163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.312163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.112163 (E_RNA) where: Base-Base interactions energy: -386.022 where: short stacking energy: -142.758 Base-Backbone interact. energy: 6.484 local terms energy: -195.573220 where: bonds (distance) C4'-P energy: -39.036 bonds (distance) P-C4' energy: -47.710 flat angles C4'-P-C4' energy: -36.909 flat angles P-C4'-P energy: -35.204 tors. eta vs tors. theta energy: -36.715 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 153 Temperature: 1.350000 Total energy: -704.857421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.857421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.657421 (E_RNA) where: Base-Base interactions energy: -393.911 where: short stacking energy: -145.812 Base-Backbone interact. energy: 4.627 local terms energy: -191.373198 where: bonds (distance) C4'-P energy: -38.759 bonds (distance) P-C4' energy: -45.470 flat angles C4'-P-C4' energy: -33.966 flat angles P-C4'-P energy: -31.404 tors. eta vs tors. theta energy: -41.774 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 154 Temperature: 0.900000 Total energy: -718.432929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.432929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.232929 (E_RNA) where: Base-Base interactions energy: -403.690 where: short stacking energy: -158.108 Base-Backbone interact. energy: 5.450 local terms energy: -195.993222 where: bonds (distance) C4'-P energy: -39.227 bonds (distance) P-C4' energy: -47.946 flat angles C4'-P-C4' energy: -35.124 flat angles P-C4'-P energy: -30.928 tors. eta vs tors. theta energy: -42.767 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 154 Temperature: 0.950000 Total energy: -714.116284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.116284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.916284 (E_RNA) where: Base-Base interactions energy: -396.452 where: short stacking energy: -148.532 Base-Backbone interact. energy: 5.372 local terms energy: -198.836036 where: bonds (distance) C4'-P energy: -39.938 bonds (distance) P-C4' energy: -47.235 flat angles C4'-P-C4' energy: -35.849 flat angles P-C4'-P energy: -34.292 tors. eta vs tors. theta energy: -41.522 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 154 Temperature: 1.000000 Total energy: -709.730569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.730569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.530569 (E_RNA) where: Base-Base interactions energy: -391.261 where: short stacking energy: -151.391 Base-Backbone interact. energy: 5.196 local terms energy: -199.466088 where: bonds (distance) C4'-P energy: -39.317 bonds (distance) P-C4' energy: -48.179 flat angles C4'-P-C4' energy: -36.371 flat angles P-C4'-P energy: -34.584 tors. eta vs tors. theta energy: -41.015 Dist. restrs. and SS energy: -124.200 (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: 4 ===================================== Write number: 154 Temperature: 1.050000 Total energy: -711.843651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.843651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.643651 (E_RNA) where: Base-Base interactions energy: -398.200 where: short stacking energy: -152.647 Base-Backbone interact. energy: 5.378 local terms energy: -194.822177 where: bonds (distance) C4'-P energy: -37.584 bonds (distance) P-C4' energy: -47.492 flat angles C4'-P-C4' energy: -34.764 flat angles P-C4'-P energy: -31.676 tors. eta vs tors. theta energy: -43.307 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 154 Temperature: 1.100000 Total energy: -707.766254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.766254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.566254 (E_RNA) where: Base-Base interactions energy: -392.855 where: short stacking energy: -148.905 Base-Backbone interact. energy: 4.571 local terms energy: -195.281571 where: bonds (distance) C4'-P energy: -37.281 bonds (distance) P-C4' energy: -46.576 flat angles C4'-P-C4' energy: -36.656 flat angles P-C4'-P energy: -32.131 tors. eta vs tors. theta energy: -42.637 Dist. restrs. and SS energy: -124.200 (S_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: 154 Temperature: 1.150000 Total energy: -708.793394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.793394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.593394 (E_RNA) where: Base-Base interactions energy: -394.877 where: short stacking energy: -148.326 Base-Backbone interact. energy: 5.401 local terms energy: -195.118016 where: bonds (distance) C4'-P energy: -38.418 bonds (distance) P-C4' energy: -47.928 flat angles C4'-P-C4' energy: -31.729 flat angles P-C4'-P energy: -33.135 tors. eta vs tors. theta energy: -43.907 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 154 Temperature: 1.200000 Total energy: -702.981824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.981824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.781824 (E_RNA) where: Base-Base interactions energy: -388.943 where: short stacking energy: -150.877 Base-Backbone interact. energy: 5.248 local terms energy: -195.087262 where: bonds (distance) C4'-P energy: -37.567 bonds (distance) P-C4' energy: -45.597 flat angles C4'-P-C4' energy: -35.536 flat angles P-C4'-P energy: -32.758 tors. eta vs tors. theta energy: -43.629 Dist. restrs. and SS energy: -124.200 (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: 5 ===================================== Write number: 154 Temperature: 1.250000 Total energy: -706.509555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.509555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.309555 (E_RNA) where: Base-Base interactions energy: -391.385 where: short stacking energy: -153.245 Base-Backbone interact. energy: 5.249 local terms energy: -196.173583 where: bonds (distance) C4'-P energy: -39.181 bonds (distance) P-C4' energy: -46.378 flat angles C4'-P-C4' energy: -34.261 flat angles P-C4'-P energy: -32.074 tors. eta vs tors. theta energy: -44.280 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 154 Temperature: 1.300000 Total energy: -695.481293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.481293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.281293 (E_RNA) where: Base-Base interactions energy: -382.800 where: short stacking energy: -141.860 Base-Backbone interact. energy: 4.350 local terms energy: -192.831253 where: bonds (distance) C4'-P energy: -39.735 bonds (distance) P-C4' energy: -47.682 flat angles C4'-P-C4' energy: -34.189 flat angles P-C4'-P energy: -32.839 tors. eta vs tors. theta energy: -38.386 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 154 Temperature: 1.350000 Total energy: -693.301793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.301793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.101793 (E_RNA) where: Base-Base interactions energy: -381.824 where: short stacking energy: -143.556 Base-Backbone interact. energy: 4.348 local terms energy: -191.625758 where: bonds (distance) C4'-P energy: -39.769 bonds (distance) P-C4' energy: -47.256 flat angles C4'-P-C4' energy: -33.981 flat angles P-C4'-P energy: -32.850 tors. eta vs tors. theta energy: -37.769 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 155 Temperature: 0.900000 Total energy: -720.909755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.909755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.709755 (E_RNA) where: Base-Base interactions energy: -402.522 where: short stacking energy: -158.162 Base-Backbone interact. energy: 5.452 local terms energy: -199.639830 where: bonds (distance) C4'-P energy: -40.456 bonds (distance) P-C4' energy: -47.499 flat angles C4'-P-C4' energy: -36.419 flat angles P-C4'-P energy: -31.989 tors. eta vs tors. theta energy: -43.277 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 155 Temperature: 0.950000 Total energy: -713.412452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.412452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.212452 (E_RNA) where: Base-Base interactions energy: -396.971 where: short stacking energy: -149.884 Base-Backbone interact. energy: 5.004 local terms energy: -197.245582 where: bonds (distance) C4'-P energy: -39.574 bonds (distance) P-C4' energy: -47.921 flat angles C4'-P-C4' energy: -36.906 flat angles P-C4'-P energy: -32.579 tors. eta vs tors. theta energy: -40.264 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 155 Temperature: 1.000000 Total energy: -720.334473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.334473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.134473 (E_RNA) where: Base-Base interactions energy: -405.125 where: short stacking energy: -146.609 Base-Backbone interact. energy: 5.247 local terms energy: -196.256832 where: bonds (distance) C4'-P energy: -37.935 bonds (distance) P-C4' energy: -47.720 flat angles C4'-P-C4' energy: -34.479 flat angles P-C4'-P energy: -34.783 tors. eta vs tors. theta energy: -41.340 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 155 Temperature: 1.050000 Total energy: -714.902343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.902343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.702343 (E_RNA) where: Base-Base interactions energy: -397.608 where: short stacking energy: -153.297 Base-Backbone interact. energy: 5.389 local terms energy: -198.482837 where: bonds (distance) C4'-P energy: -39.483 bonds (distance) P-C4' energy: -47.256 flat angles C4'-P-C4' energy: -36.392 flat angles P-C4'-P energy: -31.873 tors. eta vs tors. theta energy: -43.478 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 155 Temperature: 1.100000 Total energy: -706.128833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.128833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.928833 (E_RNA) where: Base-Base interactions energy: -395.466 where: short stacking energy: -150.719 Base-Backbone interact. energy: 5.446 local terms energy: -191.909347 where: bonds (distance) C4'-P energy: -39.938 bonds (distance) P-C4' energy: -47.496 flat angles C4'-P-C4' energy: -34.594 flat angles P-C4'-P energy: -28.756 tors. eta vs tors. theta energy: -41.125 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 155 Temperature: 1.150000 Total energy: -710.758239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.758239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.558239 (E_RNA) where: Base-Base interactions energy: -398.528 where: short stacking energy: -148.352 Base-Backbone interact. energy: 5.298 local terms energy: -193.329056 where: bonds (distance) C4'-P energy: -38.216 bonds (distance) P-C4' energy: -46.998 flat angles C4'-P-C4' energy: -34.097 flat angles P-C4'-P energy: -30.405 tors. eta vs tors. theta energy: -43.613 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 155 Temperature: 1.200000 Total energy: -705.648302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.648302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.448302 (E_RNA) where: Base-Base interactions energy: -394.211 where: short stacking energy: -143.007 Base-Backbone interact. energy: 5.381 local terms energy: -192.617924 where: bonds (distance) C4'-P energy: -39.143 bonds (distance) P-C4' energy: -45.987 flat angles C4'-P-C4' energy: -35.686 flat angles P-C4'-P energy: -33.931 tors. eta vs tors. theta energy: -37.871 Dist. restrs. and SS energy: -124.200 (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: 10 ===================================== Write number: 155 Temperature: 1.250000 Total energy: -699.325974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.325974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.125974 (E_RNA) where: Base-Base interactions energy: -381.606 where: short stacking energy: -143.605 Base-Backbone interact. energy: 4.719 local terms energy: -198.238504 where: bonds (distance) C4'-P energy: -38.572 bonds (distance) P-C4' energy: -47.660 flat angles C4'-P-C4' energy: -36.467 flat angles P-C4'-P energy: -33.623 tors. eta vs tors. theta energy: -41.916 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 155 Temperature: 1.300000 Total energy: -708.069650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.069650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.869650 (E_RNA) where: Base-Base interactions energy: -392.619 where: short stacking energy: -143.174 Base-Backbone interact. energy: 5.286 local terms energy: -196.537482 where: bonds (distance) C4'-P energy: -38.216 bonds (distance) P-C4' energy: -47.689 flat angles C4'-P-C4' energy: -36.586 flat angles P-C4'-P energy: -31.330 tors. eta vs tors. theta energy: -42.716 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 155 Temperature: 1.350000 Total energy: -703.814600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.814600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.614600 (E_RNA) where: Base-Base interactions energy: -387.370 where: short stacking energy: -145.207 Base-Backbone interact. energy: 5.318 local terms energy: -197.562588 where: bonds (distance) C4'-P energy: -40.456 bonds (distance) P-C4' energy: -47.943 flat angles C4'-P-C4' energy: -34.040 flat angles P-C4'-P energy: -33.613 tors. eta vs tors. theta energy: -41.512 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 156 Temperature: 0.900000 Total energy: -718.621464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.621464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.421464 (E_RNA) where: Base-Base interactions energy: -396.875 where: short stacking energy: -154.529 Base-Backbone interact. energy: 3.064 local terms energy: -200.610824 where: bonds (distance) C4'-P energy: -40.365 bonds (distance) P-C4' energy: -47.921 flat angles C4'-P-C4' energy: -36.037 flat angles P-C4'-P energy: -33.492 tors. eta vs tors. theta energy: -42.795 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 156 Temperature: 0.950000 Total energy: -719.552496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.552496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.352496 (E_RNA) where: Base-Base interactions energy: -406.546 where: short stacking energy: -156.751 Base-Backbone interact. energy: 5.469 local terms energy: -194.275872 where: bonds (distance) C4'-P energy: -39.583 bonds (distance) P-C4' energy: -46.928 flat angles C4'-P-C4' energy: -36.363 flat angles P-C4'-P energy: -30.241 tors. eta vs tors. theta energy: -41.161 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 156 Temperature: 1.000000 Total energy: -715.902852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.902852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.702852 (E_RNA) where: Base-Base interactions energy: -396.955 where: short stacking energy: -151.799 Base-Backbone interact. energy: 5.356 local terms energy: -200.103837 where: bonds (distance) C4'-P energy: -40.162 bonds (distance) P-C4' energy: -47.943 flat angles C4'-P-C4' energy: -35.727 flat angles P-C4'-P energy: -33.897 tors. eta vs tors. theta energy: -42.375 Dist. restrs. and SS energy: -124.200 (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: 9 ===================================== Write number: 156 Temperature: 1.050000 Total energy: -724.560576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.560576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.360576 (E_RNA) where: Base-Base interactions energy: -406.537 where: short stacking energy: -146.704 Base-Backbone interact. energy: 5.070 local terms energy: -198.893752 where: bonds (distance) C4'-P energy: -39.227 bonds (distance) P-C4' energy: -47.918 flat angles C4'-P-C4' energy: -36.569 flat angles P-C4'-P energy: -33.287 tors. eta vs tors. theta energy: -41.893 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 156 Temperature: 1.100000 Total energy: -709.427030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.427030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.227030 (E_RNA) where: Base-Base interactions energy: -397.020 where: short stacking energy: -153.281 Base-Backbone interact. energy: 4.419 local terms energy: -192.625816 where: bonds (distance) C4'-P energy: -36.673 bonds (distance) P-C4' energy: -47.685 flat angles C4'-P-C4' energy: -33.861 flat angles P-C4'-P energy: -29.709 tors. eta vs tors. theta energy: -44.697 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 156 Temperature: 1.150000 Total energy: -704.633103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.633103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.433103 (E_RNA) where: Base-Base interactions energy: -389.064 where: short stacking energy: -144.268 Base-Backbone interact. energy: 6.116 local terms energy: -197.485852 where: bonds (distance) C4'-P energy: -40.348 bonds (distance) P-C4' energy: -47.027 flat angles C4'-P-C4' energy: -34.838 flat angles P-C4'-P energy: -33.075 tors. eta vs tors. theta energy: -42.199 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 156 Temperature: 1.200000 Total energy: -702.716039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.716039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.516039 (E_RNA) where: Base-Base interactions energy: -387.320 where: short stacking energy: -142.336 Base-Backbone interact. energy: 5.325 local terms energy: -196.520913 where: bonds (distance) C4'-P energy: -40.124 bonds (distance) P-C4' energy: -47.939 flat angles C4'-P-C4' energy: -35.421 flat angles P-C4'-P energy: -33.123 tors. eta vs tors. theta energy: -39.913 Dist. restrs. and SS energy: -124.200 (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: 3 ===================================== Write number: 156 Temperature: 1.250000 Total energy: -705.868477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.868477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.668477 (E_RNA) where: Base-Base interactions energy: -389.864 where: short stacking energy: -154.083 Base-Backbone interact. energy: 4.931 local terms energy: -196.735366 where: bonds (distance) C4'-P energy: -39.814 bonds (distance) P-C4' energy: -45.207 flat angles C4'-P-C4' energy: -36.257 flat angles P-C4'-P energy: -31.915 tors. eta vs tors. theta energy: -43.542 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 156 Temperature: 1.300000 Total energy: -708.390351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.390351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.190351 (E_RNA) where: Base-Base interactions energy: -391.919 where: short stacking energy: -152.141 Base-Backbone interact. energy: 5.791 local terms energy: -198.062395 where: bonds (distance) C4'-P energy: -39.718 bonds (distance) P-C4' energy: -46.998 flat angles C4'-P-C4' energy: -36.018 flat angles P-C4'-P energy: -33.429 tors. eta vs tors. theta energy: -41.899 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 156 Temperature: 1.350000 Total energy: -707.037541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.037541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.837541 (E_RNA) where: Base-Base interactions energy: -394.351 where: short stacking energy: -141.946 Base-Backbone interact. energy: 5.367 local terms energy: -193.853339 where: bonds (distance) C4'-P energy: -38.432 bonds (distance) P-C4' energy: -47.946 flat angles C4'-P-C4' energy: -35.097 flat angles P-C4'-P energy: -30.273 tors. eta vs tors. theta energy: -42.105 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 157 Temperature: 0.900000 Total energy: -714.890005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.890005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.690005 (E_RNA) where: Base-Base interactions energy: -398.018 where: short stacking energy: -153.866 Base-Backbone interact. energy: 5.433 local terms energy: -198.105606 where: bonds (distance) C4'-P energy: -39.876 bonds (distance) P-C4' energy: -46.643 flat angles C4'-P-C4' energy: -34.620 flat angles P-C4'-P energy: -32.366 tors. eta vs tors. theta energy: -44.601 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 157 Temperature: 0.950000 Total energy: -710.473741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.473741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.273741 (E_RNA) where: Base-Base interactions energy: -391.612 where: short stacking energy: -147.999 Base-Backbone interact. energy: 5.446 local terms energy: -200.108048 where: bonds (distance) C4'-P energy: -39.023 bonds (distance) P-C4' energy: -48.172 flat angles C4'-P-C4' energy: -36.229 flat angles P-C4'-P energy: -34.527 tors. eta vs tors. theta energy: -42.156 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 157 Temperature: 1.000000 Total energy: -716.026542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.026542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.826542 (E_RNA) where: Base-Base interactions energy: -399.041 where: short stacking energy: -152.667 Base-Backbone interact. energy: 4.832 local terms energy: -197.617721 where: bonds (distance) C4'-P energy: -38.813 bonds (distance) P-C4' energy: -47.685 flat angles C4'-P-C4' energy: -35.915 flat angles P-C4'-P energy: -32.762 tors. eta vs tors. theta energy: -42.442 Dist. restrs. and SS energy: -124.200 (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: 1 ===================================== Write number: 157 Temperature: 1.050000 Total energy: -709.899180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.899180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.699180 (E_RNA) where: Base-Base interactions energy: -388.853 where: short stacking energy: -145.003 Base-Backbone interact. energy: 4.733 local terms energy: -201.578514 where: bonds (distance) C4'-P energy: -40.286 bonds (distance) P-C4' energy: -47.424 flat angles C4'-P-C4' energy: -36.166 flat angles P-C4'-P energy: -33.002 tors. eta vs tors. theta energy: -44.700 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 157 Temperature: 1.100000 Total energy: -721.152456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.152456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.952456 (E_RNA) where: Base-Base interactions energy: -404.300 where: short stacking energy: -146.931 Base-Backbone interact. energy: 5.297 local terms energy: -197.949312 where: bonds (distance) C4'-P energy: -39.806 bonds (distance) P-C4' energy: -46.710 flat angles C4'-P-C4' energy: -36.502 flat angles P-C4'-P energy: -33.533 tors. eta vs tors. theta energy: -41.398 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 157 Temperature: 1.150000 Total energy: -712.512938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.512938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.312938 (E_RNA) where: Base-Base interactions energy: -395.430 where: short stacking energy: -152.362 Base-Backbone interact. energy: 4.643 local terms energy: -197.525527 where: bonds (distance) C4'-P energy: -39.823 bonds (distance) P-C4' energy: -46.910 flat angles C4'-P-C4' energy: -34.406 flat angles P-C4'-P energy: -34.009 tors. eta vs tors. theta energy: -42.378 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 157 Temperature: 1.200000 Total energy: -698.803732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.803732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.603732 (E_RNA) where: Base-Base interactions energy: -390.817 where: short stacking energy: -149.659 Base-Backbone interact. energy: 7.790 local terms energy: -191.576715 where: bonds (distance) C4'-P energy: -40.124 bonds (distance) P-C4' energy: -47.946 flat angles C4'-P-C4' energy: -34.036 flat angles P-C4'-P energy: -33.244 tors. eta vs tors. theta energy: -36.226 Dist. restrs. and SS energy: -124.200 (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: 6 ===================================== Write number: 157 Temperature: 1.250000 Total energy: -712.430722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.430722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.230722 (E_RNA) where: Base-Base interactions energy: -394.767 where: short stacking energy: -153.522 Base-Backbone interact. energy: 5.314 local terms energy: -198.777602 where: bonds (distance) C4'-P energy: -39.611 bonds (distance) P-C4' energy: -47.142 flat angles C4'-P-C4' energy: -35.404 flat angles P-C4'-P energy: -33.759 tors. eta vs tors. theta energy: -42.861 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 157 Temperature: 1.300000 Total energy: -711.117670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.117670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.917670 (E_RNA) where: Base-Base interactions energy: -396.807 where: short stacking energy: -145.982 Base-Backbone interact. energy: 5.368 local terms energy: -195.478725 where: bonds (distance) C4'-P energy: -39.938 bonds (distance) P-C4' energy: -47.707 flat angles C4'-P-C4' energy: -36.567 flat angles P-C4'-P energy: -30.985 tors. eta vs tors. theta energy: -40.281 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 157 Temperature: 1.350000 Total energy: -710.450410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.450410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.250410 (E_RNA) where: Base-Base interactions energy: -395.100 where: short stacking energy: -144.487 Base-Backbone interact. energy: 5.347 local terms energy: -196.497624 where: bonds (distance) C4'-P energy: -38.510 bonds (distance) P-C4' energy: -47.943 flat angles C4'-P-C4' energy: -34.723 flat angles P-C4'-P energy: -33.116 tors. eta vs tors. theta energy: -42.206 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 158 Temperature: 0.900000 Total energy: -716.929636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.929636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.729636 (E_RNA) where: Base-Base interactions energy: -397.149 where: short stacking energy: -152.923 Base-Backbone interact. energy: 4.441 local terms energy: -200.021317 where: bonds (distance) C4'-P energy: -38.124 bonds (distance) P-C4' energy: -47.950 flat angles C4'-P-C4' energy: -36.033 flat angles P-C4'-P energy: -34.970 tors. eta vs tors. theta energy: -42.944 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 158 Temperature: 0.950000 Total energy: -711.730685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.730685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.530685 (E_RNA) where: Base-Base interactions energy: -396.134 where: short stacking energy: -148.632 Base-Backbone interact. energy: 5.064 local terms energy: -196.460909 where: bonds (distance) C4'-P energy: -40.278 bonds (distance) P-C4' energy: -47.002 flat angles C4'-P-C4' energy: -34.912 flat angles P-C4'-P energy: -29.293 tors. eta vs tors. theta energy: -44.977 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 158 Temperature: 1.000000 Total energy: -711.675069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.675069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.475069 (E_RNA) where: Base-Base interactions energy: -395.201 where: short stacking energy: -148.497 Base-Backbone interact. energy: 4.676 local terms energy: -196.950493 where: bonds (distance) C4'-P energy: -37.769 bonds (distance) P-C4' energy: -47.939 flat angles C4'-P-C4' energy: -35.404 flat angles P-C4'-P energy: -33.121 tors. eta vs tors. theta energy: -42.717 Dist. restrs. and SS energy: -124.200 (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: 158 Temperature: 1.050000 Total energy: -718.899715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.899715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.699715 (E_RNA) where: Base-Base interactions energy: -400.260 where: short stacking energy: -154.266 Base-Backbone interact. energy: 2.990 local terms energy: -197.430223 where: bonds (distance) C4'-P energy: -39.583 bonds (distance) P-C4' energy: -47.216 flat angles C4'-P-C4' energy: -35.544 flat angles P-C4'-P energy: -32.448 tors. eta vs tors. theta energy: -42.639 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 158 Temperature: 1.100000 Total energy: -723.013750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.013750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.813750 (E_RNA) where: Base-Base interactions energy: -406.343 where: short stacking energy: -149.534 Base-Backbone interact. energy: 5.150 local terms energy: -197.620354 where: bonds (distance) C4'-P energy: -40.001 bonds (distance) P-C4' energy: -47.235 flat angles C4'-P-C4' energy: -36.271 flat angles P-C4'-P energy: -32.774 tors. eta vs tors. theta energy: -41.340 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. 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: -702.262636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.262636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.062636 (E_RNA) where: Base-Base interactions energy: -391.377 where: short stacking energy: -146.829 Base-Backbone interact. energy: 5.344 local terms energy: -192.029626 where: bonds (distance) C4'-P energy: -39.611 bonds (distance) P-C4' energy: -47.946 flat angles C4'-P-C4' energy: -33.657 flat angles P-C4'-P energy: -32.275 tors. eta vs tors. theta energy: -38.541 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 158 Temperature: 1.200000 Total energy: -706.326093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.326093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.126093 (E_RNA) where: Base-Base interactions energy: -395.927 where: short stacking energy: -149.351 Base-Backbone interact. energy: 5.346 local terms energy: -191.545616 where: bonds (distance) C4'-P energy: -34.523 bonds (distance) P-C4' energy: -46.189 flat angles C4'-P-C4' energy: -35.608 flat angles P-C4'-P energy: -33.492 tors. eta vs tors. theta energy: -41.734 Dist. restrs. and SS energy: -124.200 (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: 4 ===================================== Write number: 158 Temperature: 1.250000 Total energy: -706.539531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.539531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.339531 (E_RNA) where: Base-Base interactions energy: -395.132 where: short stacking energy: -147.174 Base-Backbone interact. energy: 5.183 local terms energy: -192.390810 where: bonds (distance) C4'-P energy: -37.728 bonds (distance) P-C4' energy: -46.484 flat angles C4'-P-C4' energy: -34.310 flat angles P-C4'-P energy: -32.344 tors. eta vs tors. theta energy: -41.525 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 158 Temperature: 1.300000 Total energy: -703.989860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.989860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.789860 (E_RNA) where: Base-Base interactions energy: -391.347 where: short stacking energy: -145.101 Base-Backbone interact. energy: 5.388 local terms energy: -193.831359 where: bonds (distance) C4'-P energy: -40.356 bonds (distance) P-C4' energy: -45.701 flat angles C4'-P-C4' energy: -35.139 flat angles P-C4'-P energy: -32.380 tors. eta vs tors. theta energy: -40.255 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 158 Temperature: 1.350000 Total energy: -700.279714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.279714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.079714 (E_RNA) where: Base-Base interactions energy: -388.173 where: short stacking energy: -151.807 Base-Backbone interact. energy: 5.352 local terms energy: -193.258472 where: bonds (distance) C4'-P energy: -40.046 bonds (distance) P-C4' energy: -48.182 flat angles C4'-P-C4' energy: -32.527 flat angles P-C4'-P energy: -30.436 tors. eta vs tors. theta energy: -42.067 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 159 Temperature: 0.900000 Total energy: -716.102232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.102232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.902232 (E_RNA) where: Base-Base interactions energy: -395.548 where: short stacking energy: -154.614 Base-Backbone interact. energy: 5.332 local terms energy: -201.686428 where: bonds (distance) C4'-P energy: -40.232 bonds (distance) P-C4' energy: -48.182 flat angles C4'-P-C4' energy: -36.459 flat angles P-C4'-P energy: -33.709 tors. eta vs tors. theta energy: -43.104 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 159 Temperature: 0.950000 Total energy: -716.435702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.435702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.235702 (E_RNA) where: Base-Base interactions energy: -403.277 where: short stacking energy: -152.481 Base-Backbone interact. energy: 5.401 local terms energy: -194.359865 where: bonds (distance) C4'-P energy: -39.591 bonds (distance) P-C4' energy: -46.360 flat angles C4'-P-C4' energy: -36.041 flat angles P-C4'-P energy: -31.413 tors. eta vs tors. theta energy: -40.955 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 159 Temperature: 1.000000 Total energy: -711.784124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.784124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.584124 (E_RNA) where: Base-Base interactions energy: -393.578 where: short stacking energy: -146.841 Base-Backbone interact. energy: 4.967 local terms energy: -198.972945 where: bonds (distance) C4'-P energy: -39.955 bonds (distance) P-C4' energy: -47.943 flat angles C4'-P-C4' energy: -35.424 flat angles P-C4'-P energy: -33.723 tors. eta vs tors. theta energy: -41.928 Dist. restrs. and SS energy: -124.200 (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: 9 ===================================== Write number: 159 Temperature: 1.050000 Total energy: -716.447774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.447774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.247774 (E_RNA) where: Base-Base interactions energy: -401.830 where: short stacking energy: -145.309 Base-Backbone interact. energy: 5.168 local terms energy: -195.585737 where: bonds (distance) C4'-P energy: -37.665 bonds (distance) P-C4' energy: -48.176 flat angles C4'-P-C4' energy: -35.743 flat angles P-C4'-P energy: -33.192 tors. eta vs tors. theta energy: -40.810 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 159 Temperature: 1.100000 Total energy: -701.563096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.563096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.363096 (E_RNA) where: Base-Base interactions energy: -391.822 where: short stacking energy: -153.407 Base-Backbone interact. energy: 5.410 local terms energy: -190.950833 where: bonds (distance) C4'-P energy: -38.294 bonds (distance) P-C4' energy: -45.667 flat angles C4'-P-C4' energy: -34.594 flat angles P-C4'-P energy: -33.012 tors. eta vs tors. theta energy: -39.384 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 159 Temperature: 1.150000 Total energy: -710.923161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.923161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.723161 (E_RNA) where: Base-Base interactions energy: -394.677 where: short stacking energy: -150.784 Base-Backbone interact. energy: 5.362 local terms energy: -197.407728 where: bonds (distance) C4'-P energy: -37.799 bonds (distance) P-C4' energy: -46.406 flat angles C4'-P-C4' energy: -35.555 flat angles P-C4'-P energy: -34.738 tors. eta vs tors. theta energy: -42.910 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 159 Temperature: 1.200000 Total energy: -716.815630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.815630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.615630 (E_RNA) where: Base-Base interactions energy: -402.005 where: short stacking energy: -150.121 Base-Backbone interact. energy: 5.343 local terms energy: -195.954230 where: bonds (distance) C4'-P energy: -39.475 bonds (distance) P-C4' energy: -47.167 flat angles C4'-P-C4' energy: -35.422 flat angles P-C4'-P energy: -32.675 tors. eta vs tors. theta energy: -41.216 Dist. restrs. and SS energy: -124.200 (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: 5 ===================================== Write number: 159 Temperature: 1.250000 Total energy: -710.654995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.654995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.454995 (E_RNA) where: Base-Base interactions energy: -394.969 where: short stacking energy: -151.869 Base-Backbone interact. energy: 5.384 local terms energy: -196.870436 where: bonds (distance) C4'-P energy: -38.286 bonds (distance) P-C4' energy: -47.449 flat angles C4'-P-C4' energy: -35.724 flat angles P-C4'-P energy: -33.307 tors. eta vs tors. theta energy: -42.105 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 159 Temperature: 1.300000 Total energy: -710.206075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.206075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.006075 (E_RNA) where: Base-Base interactions energy: -395.446 where: short stacking energy: -152.646 Base-Backbone interact. energy: 5.458 local terms energy: -196.018510 where: bonds (distance) C4'-P energy: -40.046 bonds (distance) P-C4' energy: -47.235 flat angles C4'-P-C4' energy: -35.500 flat angles P-C4'-P energy: -30.628 tors. eta vs tors. theta energy: -42.610 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 159 Temperature: 1.350000 Total energy: -701.554693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.554693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.354693 (E_RNA) where: Base-Base interactions energy: -388.483 where: short stacking energy: -148.807 Base-Backbone interact. energy: 4.587 local terms energy: -193.458695 where: bonds (distance) C4'-P energy: -39.761 bonds (distance) P-C4' energy: -47.682 flat angles C4'-P-C4' energy: -33.001 flat angles P-C4'-P energy: -33.694 tors. eta vs tors. theta energy: -39.322 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 160 Temperature: 0.900000 Total energy: -714.221508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.221508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.021508 (E_RNA) where: Base-Base interactions energy: -398.881 where: short stacking energy: -148.197 Base-Backbone interact. energy: 5.402 local terms energy: -196.542653 where: bonds (distance) C4'-P energy: -37.797 bonds (distance) P-C4' energy: -47.689 flat angles C4'-P-C4' energy: -36.706 flat angles P-C4'-P energy: -31.026 tors. eta vs tors. theta energy: -43.324 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 160 Temperature: 0.950000 Total energy: -720.118031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.118031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.918031 (E_RNA) where: Base-Base interactions energy: -401.640 where: short stacking energy: -156.576 Base-Backbone interact. energy: 4.314 local terms energy: -198.592664 where: bonds (distance) C4'-P energy: -39.214 bonds (distance) P-C4' energy: -47.713 flat angles C4'-P-C4' energy: -35.170 flat angles P-C4'-P energy: -33.205 tors. eta vs tors. theta energy: -43.290 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 160 Temperature: 1.000000 Total energy: -713.372311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.372311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.172311 (E_RNA) where: Base-Base interactions energy: -395.562 where: short stacking energy: -150.050 Base-Backbone interact. energy: 6.319 local terms energy: -199.928900 where: bonds (distance) C4'-P energy: -40.232 bonds (distance) P-C4' energy: -47.946 flat angles C4'-P-C4' energy: -35.084 flat angles P-C4'-P energy: -34.067 tors. eta vs tors. theta energy: -42.599 Dist. restrs. and SS energy: -124.200 (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: 7 ===================================== Write number: 160 Temperature: 1.050000 Total energy: -712.650315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.650315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.450315 (E_RNA) where: Base-Base interactions energy: -395.080 where: short stacking energy: -153.323 Base-Backbone interact. energy: 5.316 local terms energy: -198.686384 where: bonds (distance) C4'-P energy: -39.814 bonds (distance) P-C4' energy: -47.689 flat angles C4'-P-C4' energy: -34.484 flat angles P-C4'-P energy: -33.459 tors. eta vs tors. theta energy: -43.241 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 160 Temperature: 1.100000 Total energy: -710.904829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.904829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.704829 (E_RNA) where: Base-Base interactions energy: -394.922 where: short stacking energy: -153.703 Base-Backbone interact. energy: 5.121 local terms energy: -196.903386 where: bonds (distance) C4'-P energy: -38.589 bonds (distance) P-C4' energy: -45.698 flat angles C4'-P-C4' energy: -35.407 flat angles P-C4'-P energy: -33.777 tors. eta vs tors. theta energy: -43.433 Dist. restrs. and SS energy: -124.200 (S_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: 160 Temperature: 1.150000 Total energy: -709.592835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.592835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.392835 (E_RNA) where: Base-Base interactions energy: -393.663 where: short stacking energy: -150.016 Base-Backbone interact. energy: 4.595 local terms energy: -196.324729 where: bonds (distance) C4'-P energy: -40.232 bonds (distance) P-C4' energy: -47.023 flat angles C4'-P-C4' energy: -35.831 flat angles P-C4'-P energy: -32.000 tors. eta vs tors. theta energy: -41.238 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 160 Temperature: 1.200000 Total energy: -710.676900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.676900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.476900 (E_RNA) where: Base-Base interactions energy: -397.015 where: short stacking energy: -151.045 Base-Backbone interact. energy: 5.430 local terms energy: -194.892206 where: bonds (distance) C4'-P energy: -38.730 bonds (distance) P-C4' energy: -46.713 flat angles C4'-P-C4' energy: -35.260 flat angles P-C4'-P energy: -29.394 tors. eta vs tors. theta energy: -44.795 Dist. restrs. and SS energy: -124.200 (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: 10 ===================================== Write number: 160 Temperature: 1.250000 Total energy: -700.802943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.802943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.602943 (E_RNA) where: Base-Base interactions energy: -386.884 where: short stacking energy: -145.883 Base-Backbone interact. energy: 5.451 local terms energy: -195.169374 where: bonds (distance) C4'-P energy: -39.752 bonds (distance) P-C4' energy: -46.879 flat angles C4'-P-C4' energy: -35.055 flat angles P-C4'-P energy: -31.653 tors. eta vs tors. theta energy: -41.831 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 160 Temperature: 1.300000 Total energy: -710.410097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.410097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.210097 (E_RNA) where: Base-Base interactions energy: -394.293 where: short stacking energy: -148.112 Base-Backbone interact. energy: 5.406 local terms energy: -197.323136 where: bonds (distance) C4'-P energy: -40.456 bonds (distance) P-C4' energy: -46.790 flat angles C4'-P-C4' energy: -34.286 flat angles P-C4'-P energy: -33.872 tors. eta vs tors. theta energy: -41.919 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 160 Temperature: 1.350000 Total energy: -694.755418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.755418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.555418 (E_RNA) where: Base-Base interactions energy: -384.742 where: short stacking energy: -144.193 Base-Backbone interact. energy: 5.447 local terms energy: -191.260133 where: bonds (distance) C4'-P energy: -37.799 bonds (distance) P-C4' energy: -47.710 flat angles C4'-P-C4' energy: -36.090 flat angles P-C4'-P energy: -32.450 tors. eta vs tors. theta energy: -37.211 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 161 Temperature: 0.900000 Total energy: -718.155450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.155450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.955450 (E_RNA) where: Base-Base interactions energy: -400.270 where: short stacking energy: -155.059 Base-Backbone interact. energy: 5.460 local terms energy: -199.144983 where: bonds (distance) C4'-P energy: -39.637 bonds (distance) P-C4' energy: -47.918 flat angles C4'-P-C4' energy: -36.208 flat angles P-C4'-P energy: -32.268 tors. eta vs tors. theta energy: -43.114 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 161 Temperature: 0.950000 Total energy: -712.879275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.879275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.679275 (E_RNA) where: Base-Base interactions energy: -394.656 where: short stacking energy: -153.762 Base-Backbone interact. energy: 5.315 local terms energy: -199.338659 where: bonds (distance) C4'-P energy: -40.232 bonds (distance) P-C4' energy: -45.462 flat angles C4'-P-C4' energy: -36.431 flat angles P-C4'-P energy: -34.116 tors. eta vs tors. theta energy: -43.098 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 161 Temperature: 1.000000 Total energy: -718.990959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.990959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.790959 (E_RNA) where: Base-Base interactions energy: -405.828 where: short stacking energy: -156.867 Base-Backbone interact. energy: 5.461 local terms energy: -194.424282 where: bonds (distance) C4'-P energy: -39.085 bonds (distance) P-C4' energy: -47.400 flat angles C4'-P-C4' energy: -35.587 flat angles P-C4'-P energy: -31.828 tors. eta vs tors. theta energy: -40.524 Dist. restrs. and SS energy: -124.200 (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: 7 ===================================== Write number: 161 Temperature: 1.050000 Total energy: -711.172520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.172520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.972520 (E_RNA) where: Base-Base interactions energy: -390.886 where: short stacking energy: -150.402 Base-Backbone interact. energy: 4.499 local terms energy: -200.585209 where: bonds (distance) C4'-P energy: -40.071 bonds (distance) P-C4' energy: -47.946 flat angles C4'-P-C4' energy: -36.285 flat angles P-C4'-P energy: -33.221 tors. eta vs tors. theta energy: -43.062 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 161 Temperature: 1.100000 Total energy: -709.531931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.531931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.331931 (E_RNA) where: Base-Base interactions energy: -397.871 where: short stacking energy: -148.533 Base-Backbone interact. energy: 5.427 local terms energy: -192.887723 where: bonds (distance) C4'-P energy: -37.052 bonds (distance) P-C4' energy: -48.172 flat angles C4'-P-C4' energy: -32.781 flat angles P-C4'-P energy: -31.381 tors. eta vs tors. theta energy: -43.501 Dist. restrs. and SS energy: -124.200 (S_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: 161 Temperature: 1.150000 Total energy: -703.175514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.175514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.975514 (E_RNA) where: Base-Base interactions energy: -388.735 where: short stacking energy: -146.828 Base-Backbone interact. energy: 5.437 local terms energy: -195.676792 where: bonds (distance) C4'-P energy: -39.653 bonds (distance) P-C4' energy: -48.172 flat angles C4'-P-C4' energy: -33.492 flat angles P-C4'-P energy: -33.105 tors. eta vs tors. theta energy: -41.254 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 161 Temperature: 1.200000 Total energy: -706.647943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.647943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.447943 (E_RNA) where: Base-Base interactions energy: -394.222 where: short stacking energy: -143.692 Base-Backbone interact. energy: 5.614 local terms energy: -193.840854 where: bonds (distance) C4'-P energy: -39.529 bonds (distance) P-C4' energy: -46.645 flat angles C4'-P-C4' energy: -36.442 flat angles P-C4'-P energy: -31.687 tors. eta vs tors. theta energy: -39.538 Dist. restrs. and SS energy: -124.200 (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: 3 ===================================== Write number: 161 Temperature: 1.250000 Total energy: -710.788452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.788452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.588452 (E_RNA) where: Base-Base interactions energy: -391.733 where: short stacking energy: -153.145 Base-Backbone interact. energy: 3.015 local terms energy: -197.870319 where: bonds (distance) C4'-P energy: -39.343 bonds (distance) P-C4' energy: -47.707 flat angles C4'-P-C4' energy: -35.663 flat angles P-C4'-P energy: -32.159 tors. eta vs tors. theta energy: -42.998 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 161 Temperature: 1.300000 Total energy: -698.449384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.449384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.249384 (E_RNA) where: Base-Base interactions energy: -383.770 where: short stacking energy: -147.648 Base-Backbone interact. energy: 5.304 local terms energy: -195.783635 where: bonds (distance) C4'-P energy: -40.464 bonds (distance) P-C4' energy: -48.179 flat angles C4'-P-C4' energy: -33.519 flat angles P-C4'-P energy: -32.509 tors. eta vs tors. theta energy: -41.112 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 161 Temperature: 1.350000 Total energy: -695.145656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.145656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.945656 (E_RNA) where: Base-Base interactions energy: -380.805 where: short stacking energy: -143.424 Base-Backbone interact. energy: 5.164 local terms energy: -195.305145 where: bonds (distance) C4'-P energy: -38.361 bonds (distance) P-C4' energy: -46.636 flat angles C4'-P-C4' energy: -36.875 flat angles P-C4'-P energy: -32.708 tors. eta vs tors. theta energy: -40.726 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 162 Temperature: 0.900000 Total energy: -717.245794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.245794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.045794 (E_RNA) where: Base-Base interactions energy: -399.891 where: short stacking energy: -157.696 Base-Backbone interact. energy: 5.068 local terms energy: -198.222325 where: bonds (distance) C4'-P energy: -39.955 bonds (distance) P-C4' energy: -48.176 flat angles C4'-P-C4' energy: -36.546 flat angles P-C4'-P energy: -31.095 tors. eta vs tors. theta energy: -42.451 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 162 Temperature: 0.950000 Total energy: -717.377367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.377367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.177367 (E_RNA) where: Base-Base interactions energy: -397.270 where: short stacking energy: -154.598 Base-Backbone interact. energy: 4.426 local terms energy: -200.333851 where: bonds (distance) C4'-P energy: -39.263 bonds (distance) P-C4' energy: -47.660 flat angles C4'-P-C4' energy: -36.339 flat angles P-C4'-P energy: -34.067 tors. eta vs tors. theta energy: -43.005 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 162 Temperature: 1.000000 Total energy: -715.515078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.515078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.315078 (E_RNA) where: Base-Base interactions energy: -395.642 where: short stacking energy: -152.981 Base-Backbone interact. energy: 5.294 local terms energy: -200.966941 where: bonds (distance) C4'-P energy: -40.054 bonds (distance) P-C4' energy: -47.660 flat angles C4'-P-C4' energy: -35.499 flat angles P-C4'-P energy: -34.294 tors. eta vs tors. theta energy: -43.459 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 162 Temperature: 1.050000 Total energy: -719.105731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.105731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.905731 (E_RNA) where: Base-Base interactions energy: -401.842 where: short stacking energy: -154.157 Base-Backbone interact. energy: 5.452 local terms energy: -198.515484 where: bonds (distance) C4'-P energy: -40.170 bonds (distance) P-C4' energy: -47.921 flat angles C4'-P-C4' energy: -36.232 flat angles P-C4'-P energy: -32.028 tors. eta vs tors. theta energy: -42.164 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 162 Temperature: 1.100000 Total energy: -711.046164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.046164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.846164 (E_RNA) where: Base-Base interactions energy: -392.916 where: short stacking energy: -151.104 Base-Backbone interact. energy: 5.071 local terms energy: -199.001313 where: bonds (distance) C4'-P energy: -38.688 bonds (distance) P-C4' energy: -47.452 flat angles C4'-P-C4' energy: -36.755 flat angles P-C4'-P energy: -33.902 tors. eta vs tors. theta energy: -42.204 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 162 Temperature: 1.150000 Total energy: -709.038637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.038637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.838637 (E_RNA) where: Base-Base interactions energy: -394.490 where: short stacking energy: -147.071 Base-Backbone interact. energy: 5.317 local terms energy: -195.666287 where: bonds (distance) C4'-P energy: -37.372 bonds (distance) P-C4' energy: -47.263 flat angles C4'-P-C4' energy: -34.358 flat angles P-C4'-P energy: -32.165 tors. eta vs tors. theta energy: -44.510 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 162 Temperature: 1.200000 Total energy: -707.084647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.084647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.884647 (E_RNA) where: Base-Base interactions energy: -393.404 where: short stacking energy: -150.812 Base-Backbone interact. energy: 5.317 local terms energy: -194.797798 where: bonds (distance) C4'-P energy: -37.757 bonds (distance) P-C4' energy: -47.943 flat angles C4'-P-C4' energy: -36.090 flat angles P-C4'-P energy: -30.303 tors. eta vs tors. theta energy: -42.706 Dist. restrs. and SS energy: -124.200 (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: 162 Temperature: 1.250000 Total energy: -704.628504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.628504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.428504 (E_RNA) where: Base-Base interactions energy: -392.985 where: short stacking energy: -149.877 Base-Backbone interact. energy: 5.286 local terms energy: -192.729434 where: bonds (distance) C4'-P energy: -36.250 bonds (distance) P-C4' energy: -47.256 flat angles C4'-P-C4' energy: -35.874 flat angles P-C4'-P energy: -31.288 tors. eta vs tors. theta energy: -42.063 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 162 Temperature: 1.300000 Total energy: -700.498845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.498845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.298845 (E_RNA) where: Base-Base interactions energy: -389.150 where: short stacking energy: -141.195 Base-Backbone interact. energy: 5.265 local terms energy: -192.413438 where: bonds (distance) C4'-P energy: -39.955 bonds (distance) P-C4' energy: -44.725 flat angles C4'-P-C4' energy: -33.864 flat angles P-C4'-P energy: -31.822 tors. eta vs tors. theta energy: -42.047 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 162 Temperature: 1.350000 Total energy: -696.115671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.115671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.915671 (E_RNA) where: Base-Base interactions energy: -383.791 where: short stacking energy: -144.844 Base-Backbone interact. energy: 5.196 local terms energy: -193.320291 where: bonds (distance) C4'-P energy: -40.464 bonds (distance) P-C4' energy: -47.918 flat angles C4'-P-C4' energy: -31.146 flat angles P-C4'-P energy: -33.418 tors. eta vs tors. theta energy: -40.375 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 163 Temperature: 0.900000 Total energy: -716.428039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.428039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.228039 (E_RNA) where: Base-Base interactions energy: -396.694 where: short stacking energy: -154.811 Base-Backbone interact. energy: 4.454 local terms energy: -199.988226 where: bonds (distance) C4'-P energy: -39.583 bonds (distance) P-C4' energy: -47.689 flat angles C4'-P-C4' energy: -36.679 flat angles P-C4'-P energy: -33.451 tors. eta vs tors. theta energy: -42.588 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 163 Temperature: 0.950000 Total energy: -713.905503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.905503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.705503 (E_RNA) where: Base-Base interactions energy: -400.914 where: short stacking energy: -147.377 Base-Backbone interact. energy: 5.063 local terms energy: -193.854679 where: bonds (distance) C4'-P energy: -38.420 bonds (distance) P-C4' energy: -45.502 flat angles C4'-P-C4' energy: -35.436 flat angles P-C4'-P energy: -30.017 tors. eta vs tors. theta energy: -44.480 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 163 Temperature: 1.000000 Total energy: -716.970166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.970166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.770166 (E_RNA) where: Base-Base interactions energy: -399.633 where: short stacking energy: -154.977 Base-Backbone interact. energy: 4.916 local terms energy: -198.052522 where: bonds (distance) C4'-P energy: -39.876 bonds (distance) P-C4' energy: -47.660 flat angles C4'-P-C4' energy: -34.615 flat angles P-C4'-P energy: -32.967 tors. eta vs tors. theta energy: -42.934 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 163 Temperature: 1.050000 Total energy: -712.270579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.270579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.070579 (E_RNA) where: Base-Base interactions energy: -395.607 where: short stacking energy: -154.112 Base-Backbone interact. energy: 5.426 local terms energy: -197.888862 where: bonds (distance) C4'-P energy: -39.085 bonds (distance) P-C4' energy: -48.176 flat angles C4'-P-C4' energy: -33.488 flat angles P-C4'-P energy: -33.207 tors. eta vs tors. theta energy: -43.933 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 163 Temperature: 1.100000 Total energy: -713.632369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.632369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.432369 (E_RNA) where: Base-Base interactions energy: -395.564 where: short stacking energy: -152.916 Base-Backbone interact. energy: 5.357 local terms energy: -199.225886 where: bonds (distance) C4'-P energy: -39.521 bonds (distance) P-C4' energy: -46.765 flat angles C4'-P-C4' energy: -36.553 flat angles P-C4'-P energy: -32.671 tors. eta vs tors. theta energy: -43.715 Dist. restrs. and SS energy: -124.200 (S_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: 163 Temperature: 1.150000 Total energy: -707.793713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.793713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.593713 (E_RNA) where: Base-Base interactions energy: -394.318 where: short stacking energy: -150.911 Base-Backbone interact. energy: 5.289 local terms energy: -194.564832 where: bonds (distance) C4'-P energy: -40.063 bonds (distance) P-C4' energy: -46.809 flat angles C4'-P-C4' energy: -34.438 flat angles P-C4'-P energy: -31.446 tors. eta vs tors. theta energy: -41.809 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 163 Temperature: 1.200000 Total energy: -712.847695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.847695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.647695 (E_RNA) where: Base-Base interactions energy: -397.804 where: short stacking energy: -154.751 Base-Backbone interact. energy: 5.320 local terms energy: -196.163820 where: bonds (distance) C4'-P energy: -38.420 bonds (distance) P-C4' energy: -48.179 flat angles C4'-P-C4' energy: -34.656 flat angles P-C4'-P energy: -31.806 tors. eta vs tors. theta energy: -43.103 Dist. restrs. and SS energy: -124.200 (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: 4 ===================================== Write number: 163 Temperature: 1.250000 Total energy: -702.912019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.912019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.712019 (E_RNA) where: Base-Base interactions energy: -388.854 where: short stacking energy: -147.099 Base-Backbone interact. energy: 5.206 local terms energy: -195.063872 where: bonds (distance) C4'-P energy: -40.071 bonds (distance) P-C4' energy: -48.179 flat angles C4'-P-C4' energy: -34.646 flat angles P-C4'-P energy: -30.845 tors. eta vs tors. theta energy: -41.323 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 163 Temperature: 1.300000 Total energy: -703.831914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.831914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.631914 (E_RNA) where: Base-Base interactions energy: -386.435 where: short stacking energy: -149.839 Base-Backbone interact. energy: 5.387 local terms energy: -198.583305 where: bonds (distance) C4'-P energy: -39.938 bonds (distance) P-C4' energy: -47.682 flat angles C4'-P-C4' energy: -35.837 flat angles P-C4'-P energy: -30.707 tors. eta vs tors. theta energy: -44.419 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 163 Temperature: 1.350000 Total energy: -708.212995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.212995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.012995 (E_RNA) where: Base-Base interactions energy: -389.221 where: short stacking energy: -150.470 Base-Backbone interact. energy: 5.292 local terms energy: -200.084525 where: bonds (distance) C4'-P energy: -38.874 bonds (distance) P-C4' energy: -47.492 flat angles C4'-P-C4' energy: -36.978 flat angles P-C4'-P energy: -34.230 tors. eta vs tors. theta energy: -42.510 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 164 Temperature: 0.900000 Total energy: -715.642025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.642025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.442025 (E_RNA) where: Base-Base interactions energy: -399.464 where: short stacking energy: -145.925 Base-Backbone interact. energy: 5.441 local terms energy: -197.419232 where: bonds (distance) C4'-P energy: -39.255 bonds (distance) P-C4' energy: -47.707 flat angles C4'-P-C4' energy: -34.750 flat angles P-C4'-P energy: -31.382 tors. eta vs tors. theta energy: -44.326 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 164 Temperature: 0.950000 Total energy: -711.486572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.486572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.286572 (E_RNA) where: Base-Base interactions energy: -397.156 where: short stacking energy: -149.670 Base-Backbone interact. energy: 4.966 local terms energy: -195.096268 where: bonds (distance) C4'-P energy: -38.676 bonds (distance) P-C4' energy: -46.869 flat angles C4'-P-C4' energy: -34.583 flat angles P-C4'-P energy: -31.812 tors. eta vs tors. theta energy: -43.157 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 164 Temperature: 1.000000 Total energy: -712.565503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.565503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.365503 (E_RNA) where: Base-Base interactions energy: -394.148 where: short stacking energy: -149.756 Base-Backbone interact. energy: 5.413 local terms energy: -199.630156 where: bonds (distance) C4'-P energy: -38.369 bonds (distance) P-C4' energy: -48.172 flat angles C4'-P-C4' energy: -35.840 flat angles P-C4'-P energy: -33.441 tors. eta vs tors. theta energy: -43.808 Dist. restrs. and SS energy: -124.200 (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: 9 ===================================== Write number: 164 Temperature: 1.050000 Total energy: -716.091481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.091481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.891481 (E_RNA) where: Base-Base interactions energy: -398.475 where: short stacking energy: -155.513 Base-Backbone interact. energy: 5.081 local terms energy: -198.496907 where: bonds (distance) C4'-P energy: -39.930 bonds (distance) P-C4' energy: -47.492 flat angles C4'-P-C4' energy: -35.426 flat angles P-C4'-P energy: -32.769 tors. eta vs tors. theta energy: -42.879 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 164 Temperature: 1.100000 Total energy: -715.445416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.445416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.245416 (E_RNA) where: Base-Base interactions energy: -397.582 where: short stacking energy: -154.391 Base-Backbone interact. energy: 4.958 local terms energy: -198.621604 where: bonds (distance) C4'-P energy: -40.348 bonds (distance) P-C4' energy: -47.682 flat angles C4'-P-C4' energy: -33.860 flat angles P-C4'-P energy: -33.295 tors. eta vs tors. theta energy: -43.437 Dist. restrs. and SS energy: -124.200 (S_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: -709.208792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.208792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.008792 (E_RNA) where: Base-Base interactions energy: -391.770 where: short stacking energy: -146.904 Base-Backbone interact. energy: 5.309 local terms energy: -198.547680 where: bonds (distance) C4'-P energy: -40.116 bonds (distance) P-C4' energy: -47.685 flat angles C4'-P-C4' energy: -35.196 flat angles P-C4'-P energy: -30.915 tors. eta vs tors. theta energy: -44.635 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 164 Temperature: 1.200000 Total energy: -708.607826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.607826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.407826 (E_RNA) where: Base-Base interactions energy: -396.960 where: short stacking energy: -147.433 Base-Backbone interact. energy: 5.354 local terms energy: -192.802141 where: bonds (distance) C4'-P energy: -37.451 bonds (distance) P-C4' energy: -46.195 flat angles C4'-P-C4' energy: -35.089 flat angles P-C4'-P energy: -31.677 tors. eta vs tors. theta energy: -42.390 Dist. restrs. and SS energy: -124.200 (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: 6 ===================================== Write number: 164 Temperature: 1.250000 Total energy: -711.682786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.682786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.482786 (E_RNA) where: Base-Base interactions energy: -403.680 where: short stacking energy: -150.066 Base-Backbone interact. energy: 6.670 local terms energy: -190.473064 where: bonds (distance) C4'-P energy: -39.201 bonds (distance) P-C4' energy: -46.378 flat angles C4'-P-C4' energy: -34.790 flat angles P-C4'-P energy: -31.834 tors. eta vs tors. theta energy: -38.270 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 164 Temperature: 1.300000 Total energy: -707.291534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.291534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.091534 (E_RNA) where: Base-Base interactions energy: -389.906 where: short stacking energy: -143.338 Base-Backbone interact. energy: 5.393 local terms energy: -198.578471 where: bonds (distance) C4'-P energy: -40.216 bonds (distance) P-C4' energy: -47.918 flat angles C4'-P-C4' energy: -34.827 flat angles P-C4'-P energy: -34.265 tors. eta vs tors. theta energy: -41.352 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 164 Temperature: 1.350000 Total energy: -701.643466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.643466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.443466 (E_RNA) where: Base-Base interactions energy: -385.884 where: short stacking energy: -143.106 Base-Backbone interact. energy: 5.716 local terms energy: -197.276107 where: bonds (distance) C4'-P energy: -38.303 bonds (distance) P-C4' energy: -47.710 flat angles C4'-P-C4' energy: -36.194 flat angles P-C4'-P energy: -33.433 tors. eta vs tors. theta energy: -41.636 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 165 Temperature: 0.900000 Total energy: -717.343705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.343705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.143705 (E_RNA) where: Base-Base interactions energy: -400.328 where: short stacking energy: -159.179 Base-Backbone interact. energy: 5.285 local terms energy: -198.101148 where: bonds (distance) C4'-P energy: -39.343 bonds (distance) P-C4' energy: -47.918 flat angles C4'-P-C4' energy: -34.513 flat angles P-C4'-P energy: -33.019 tors. eta vs tors. theta energy: -43.308 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 165 Temperature: 0.950000 Total energy: -714.595865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.595865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.395865 (E_RNA) where: Base-Base interactions energy: -395.390 where: short stacking energy: -148.605 Base-Backbone interact. energy: 5.608 local terms energy: -200.614539 where: bonds (distance) C4'-P energy: -40.240 bonds (distance) P-C4' energy: -47.921 flat angles C4'-P-C4' energy: -36.202 flat angles P-C4'-P energy: -31.682 tors. eta vs tors. theta energy: -44.569 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 165 Temperature: 1.000000 Total energy: -711.735421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.735421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.535421 (E_RNA) where: Base-Base interactions energy: -394.717 where: short stacking energy: -145.889 Base-Backbone interact. energy: 5.438 local terms energy: -198.256148 where: bonds (distance) C4'-P energy: -40.224 bonds (distance) P-C4' energy: -47.496 flat angles C4'-P-C4' energy: -36.072 flat angles P-C4'-P energy: -31.958 tors. eta vs tors. theta energy: -42.506 Dist. restrs. and SS energy: -124.200 (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: 3 ===================================== Write number: 165 Temperature: 1.050000 Total energy: -716.269654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.269654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.069654 (E_RNA) where: Base-Base interactions energy: -398.210 where: short stacking energy: -155.221 Base-Backbone interact. energy: 6.055 local terms energy: -199.915004 where: bonds (distance) C4'-P energy: -39.574 bonds (distance) P-C4' energy: -47.685 flat angles C4'-P-C4' energy: -36.245 flat angles P-C4'-P energy: -33.978 tors. eta vs tors. theta energy: -42.432 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 165 Temperature: 1.100000 Total energy: -714.003550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.003550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.803550 (E_RNA) where: Base-Base interactions energy: -397.204 where: short stacking energy: -152.759 Base-Backbone interact. energy: 5.177 local terms energy: -197.777011 where: bonds (distance) C4'-P energy: -38.756 bonds (distance) P-C4' energy: -47.707 flat angles C4'-P-C4' energy: -35.446 flat angles P-C4'-P energy: -31.915 tors. eta vs tors. theta energy: -43.953 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 165 Temperature: 1.150000 Total energy: -711.682358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.682358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.482358 (E_RNA) where: Base-Base interactions energy: -397.135 where: short stacking energy: -154.154 Base-Backbone interact. energy: 5.324 local terms energy: -195.671383 where: bonds (distance) C4'-P energy: -39.085 bonds (distance) P-C4' energy: -47.915 flat angles C4'-P-C4' energy: -34.563 flat angles P-C4'-P energy: -31.567 tors. eta vs tors. theta energy: -42.542 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 165 Temperature: 1.200000 Total energy: -711.201631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.201631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.001631 (E_RNA) where: Base-Base interactions energy: -392.904 where: short stacking energy: -154.765 Base-Backbone interact. energy: 5.443 local terms energy: -199.540020 where: bonds (distance) C4'-P energy: -39.387 bonds (distance) P-C4' energy: -47.657 flat angles C4'-P-C4' energy: -36.077 flat angles P-C4'-P energy: -34.760 tors. eta vs tors. theta energy: -41.659 Dist. restrs. and SS energy: -124.200 (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: 10 ===================================== Write number: 165 Temperature: 1.250000 Total energy: -705.847394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.847394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.647394 (E_RNA) where: Base-Base interactions energy: -391.390 where: short stacking energy: -149.672 Base-Backbone interact. energy: 5.301 local terms energy: -195.558411 where: bonds (distance) C4'-P energy: -38.228 bonds (distance) P-C4' energy: -47.235 flat angles C4'-P-C4' energy: -35.016 flat angles P-C4'-P energy: -32.649 tors. eta vs tors. theta energy: -42.430 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 165 Temperature: 1.300000 Total energy: -710.215954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.215954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.015954 (E_RNA) where: Base-Base interactions energy: -392.928 where: short stacking energy: -154.184 Base-Backbone interact. energy: 4.594 local terms energy: -197.681976 where: bonds (distance) C4'-P energy: -38.464 bonds (distance) P-C4' energy: -47.918 flat angles C4'-P-C4' energy: -35.961 flat angles P-C4'-P energy: -32.152 tors. eta vs tors. theta energy: -43.187 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 165 Temperature: 1.350000 Total energy: -704.568074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.568074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.368074 (E_RNA) where: Base-Base interactions energy: -394.802 where: short stacking energy: -143.455 Base-Backbone interact. energy: 5.114 local terms energy: -190.679834 where: bonds (distance) C4'-P energy: -36.175 bonds (distance) P-C4' energy: -47.452 flat angles C4'-P-C4' energy: -32.932 flat angles P-C4'-P energy: -33.838 tors. eta vs tors. theta energy: -40.283 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 166 Temperature: 0.900000 Total energy: -715.253605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.253605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.053605 (E_RNA) where: Base-Base interactions energy: -402.497 where: short stacking energy: -153.457 Base-Backbone interact. energy: 5.406 local terms energy: -193.962798 where: bonds (distance) C4'-P energy: -38.907 bonds (distance) P-C4' energy: -46.572 flat angles C4'-P-C4' energy: -34.148 flat angles P-C4'-P energy: -30.550 tors. eta vs tors. theta energy: -43.785 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 166 Temperature: 0.950000 Total energy: -717.366486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.366486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.166486 (E_RNA) where: Base-Base interactions energy: -400.155 where: short stacking energy: -155.174 Base-Backbone interact. energy: 5.453 local terms energy: -198.464495 where: bonds (distance) C4'-P energy: -40.063 bonds (distance) P-C4' energy: -47.002 flat angles C4'-P-C4' energy: -34.823 flat angles P-C4'-P energy: -33.660 tors. eta vs tors. theta energy: -42.917 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 166 Temperature: 1.000000 Total energy: -710.630229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.630229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.430229 (E_RNA) where: Base-Base interactions energy: -392.144 where: short stacking energy: -152.711 Base-Backbone interact. energy: 5.203 local terms energy: -199.488975 where: bonds (distance) C4'-P energy: -38.154 bonds (distance) P-C4' energy: -47.685 flat angles C4'-P-C4' energy: -36.071 flat angles P-C4'-P energy: -34.791 tors. eta vs tors. theta energy: -42.788 Dist. restrs. and SS energy: -124.200 (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: 1 ===================================== Write number: 166 Temperature: 1.050000 Total energy: -712.480930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.480930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.280930 (E_RNA) where: Base-Base interactions energy: -397.758 where: short stacking energy: -147.288 Base-Backbone interact. energy: 5.184 local terms energy: -195.707174 where: bonds (distance) C4'-P energy: -39.823 bonds (distance) P-C4' energy: -47.689 flat angles C4'-P-C4' energy: -31.646 flat angles P-C4'-P energy: -33.799 tors. eta vs tors. theta energy: -42.751 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 166 Temperature: 1.100000 Total energy: -710.036767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.036767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.836767 (E_RNA) where: Base-Base interactions energy: -396.710 where: short stacking energy: -147.009 Base-Backbone interact. energy: 5.492 local terms energy: -194.618430 where: bonds (distance) C4'-P energy: -37.914 bonds (distance) P-C4' energy: -47.142 flat angles C4'-P-C4' energy: -35.361 flat angles P-C4'-P energy: -31.381 tors. eta vs tors. theta energy: -42.819 Dist. restrs. and SS energy: -124.200 (S_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: 166 Temperature: 1.150000 Total energy: -718.326761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.326761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.126761 (E_RNA) where: Base-Base interactions energy: -404.158 where: short stacking energy: -149.981 Base-Backbone interact. energy: 5.314 local terms energy: -195.282507 where: bonds (distance) C4'-P energy: -39.760 bonds (distance) P-C4' energy: -48.172 flat angles C4'-P-C4' energy: -31.659 flat angles P-C4'-P energy: -33.951 tors. eta vs tors. theta energy: -41.740 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 166 Temperature: 1.200000 Total energy: -707.001881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.001881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.801881 (E_RNA) where: Base-Base interactions energy: -387.146 where: short stacking energy: -149.104 Base-Backbone interact. energy: 5.406 local terms energy: -201.061769 where: bonds (distance) C4'-P energy: -40.170 bonds (distance) P-C4' energy: -47.950 flat angles C4'-P-C4' energy: -35.292 flat angles P-C4'-P energy: -34.403 tors. eta vs tors. theta energy: -43.247 Dist. restrs. and SS energy: -124.200 (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: 2 ===================================== Write number: 166 Temperature: 1.250000 Total energy: -702.386013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.386013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.186013 (E_RNA) where: Base-Base interactions energy: -386.475 where: short stacking energy: -150.998 Base-Backbone interact. energy: 5.250 local terms energy: -196.961632 where: bonds (distance) C4'-P energy: -39.574 bonds (distance) P-C4' energy: -47.925 flat angles C4'-P-C4' energy: -35.052 flat angles P-C4'-P energy: -32.454 tors. eta vs tors. theta energy: -41.956 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 166 Temperature: 1.300000 Total energy: -705.525624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.525624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.325624 (E_RNA) where: Base-Base interactions energy: -390.962 where: short stacking energy: -151.692 Base-Backbone interact. energy: 5.623 local terms energy: -195.986952 where: bonds (distance) C4'-P energy: -40.588 bonds (distance) P-C4' energy: -45.281 flat angles C4'-P-C4' energy: -34.965 flat angles P-C4'-P energy: -32.654 tors. eta vs tors. theta energy: -42.499 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 166 Temperature: 1.350000 Total energy: -700.294140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.294140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.094140 (E_RNA) where: Base-Base interactions energy: -386.237 where: short stacking energy: -148.332 Base-Backbone interact. energy: 5.061 local terms energy: -194.917931 where: bonds (distance) C4'-P energy: -39.992 bonds (distance) P-C4' energy: -46.998 flat angles C4'-P-C4' energy: -34.357 flat angles P-C4'-P energy: -32.029 tors. eta vs tors. theta energy: -41.542 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 167 Temperature: 0.900000 Total energy: -712.934651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.934651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.734651 (E_RNA) where: Base-Base interactions energy: -402.371 where: short stacking energy: -146.953 Base-Backbone interact. energy: 5.720 local terms energy: -192.083817 where: bonds (distance) C4'-P energy: -40.240 bonds (distance) P-C4' energy: -47.216 flat angles C4'-P-C4' energy: -35.722 flat angles P-C4'-P energy: -29.155 tors. eta vs tors. theta energy: -39.750 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 167 Temperature: 0.950000 Total energy: -717.324220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.324220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.124220 (E_RNA) where: Base-Base interactions energy: -402.931 where: short stacking energy: -150.652 Base-Backbone interact. energy: 5.250 local terms energy: -195.443127 where: bonds (distance) C4'-P energy: -39.876 bonds (distance) P-C4' energy: -47.925 flat angles C4'-P-C4' energy: -35.688 flat angles P-C4'-P energy: -29.153 tors. eta vs tors. theta energy: -42.801 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 167 Temperature: 1.000000 Total energy: -712.295135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.295135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.095135 (E_RNA) where: Base-Base interactions energy: -397.509 where: short stacking energy: -153.934 Base-Backbone interact. energy: 4.418 local terms energy: -195.003695 where: bonds (distance) C4'-P energy: -39.139 bonds (distance) P-C4' energy: -46.805 flat angles C4'-P-C4' energy: -35.326 flat angles P-C4'-P energy: -30.797 tors. eta vs tors. theta energy: -42.936 Dist. restrs. and SS energy: -124.200 (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: 1 ===================================== Write number: 167 Temperature: 1.050000 Total energy: -711.042888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.042888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.842888 (E_RNA) where: Base-Base interactions energy: -392.615 where: short stacking energy: -149.092 Base-Backbone interact. energy: 4.722 local terms energy: -198.950299 where: bonds (distance) C4'-P energy: -40.232 bonds (distance) P-C4' energy: -48.172 flat angles C4'-P-C4' energy: -36.740 flat angles P-C4'-P energy: -32.097 tors. eta vs tors. theta energy: -41.709 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 167 Temperature: 1.100000 Total energy: -710.113572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.113572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.913572 (E_RNA) where: Base-Base interactions energy: -397.371 where: short stacking energy: -148.660 Base-Backbone interact. energy: 5.957 local terms energy: -194.499926 where: bonds (distance) C4'-P energy: -35.985 bonds (distance) P-C4' energy: -47.717 flat angles C4'-P-C4' energy: -34.067 flat angles P-C4'-P energy: -33.714 tors. eta vs tors. theta energy: -43.017 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 167 Temperature: 1.150000 Total energy: -709.385773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.385773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.185773 (E_RNA) where: Base-Base interactions energy: -394.958 where: short stacking energy: -147.459 Base-Backbone interact. energy: 5.370 local terms energy: -195.597907 where: bonds (distance) C4'-P energy: -39.806 bonds (distance) P-C4' energy: -46.741 flat angles C4'-P-C4' energy: -34.314 flat angles P-C4'-P energy: -33.308 tors. eta vs tors. theta energy: -41.430 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 167 Temperature: 1.200000 Total energy: -705.593135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.593135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.393135 (E_RNA) where: Base-Base interactions energy: -394.618 where: short stacking energy: -143.470 Base-Backbone interact. energy: 5.259 local terms energy: -192.033944 where: bonds (distance) C4'-P energy: -37.202 bonds (distance) P-C4' energy: -47.685 flat angles C4'-P-C4' energy: -36.308 flat angles P-C4'-P energy: -31.509 tors. eta vs tors. theta energy: -39.330 Dist. restrs. and SS energy: -124.200 (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: 167 Temperature: 1.250000 Total energy: -709.629392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.629392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.429392 (E_RNA) where: Base-Base interactions energy: -389.820 where: short stacking energy: -147.338 Base-Backbone interact. energy: 5.032 local terms energy: -200.640645 where: bonds (distance) C4'-P energy: -39.297 bonds (distance) P-C4' energy: -47.492 flat angles C4'-P-C4' energy: -36.048 flat angles P-C4'-P energy: -34.530 tors. eta vs tors. theta energy: -43.273 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 167 Temperature: 1.300000 Total energy: -708.123664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.123664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.923664 (E_RNA) where: Base-Base interactions energy: -395.993 where: short stacking energy: -144.682 Base-Backbone interact. energy: 5.444 local terms energy: -193.374750 where: bonds (distance) C4'-P energy: -38.552 bonds (distance) P-C4' energy: -47.474 flat angles C4'-P-C4' energy: -35.880 flat angles P-C4'-P energy: -32.678 tors. eta vs tors. theta energy: -38.791 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 167 Temperature: 1.350000 Total energy: -702.453922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.453922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.253922 (E_RNA) where: Base-Base interactions energy: -386.461 where: short stacking energy: -141.309 Base-Backbone interact. energy: 5.043 local terms energy: -196.836214 where: bonds (distance) C4'-P energy: -40.224 bonds (distance) P-C4' energy: -46.636 flat angles C4'-P-C4' energy: -34.508 flat angles P-C4'-P energy: -34.584 tors. eta vs tors. theta energy: -40.885 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 168 Temperature: 0.900000 Total energy: -715.895430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.895430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.695430 (E_RNA) where: Base-Base interactions energy: -400.510 where: short stacking energy: -158.392 Base-Backbone interact. energy: 4.781 local terms energy: -195.965835 where: bonds (distance) C4'-P energy: -38.692 bonds (distance) P-C4' energy: -47.692 flat angles C4'-P-C4' energy: -34.105 flat angles P-C4'-P energy: -32.438 tors. eta vs tors. theta energy: -43.039 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 168 Temperature: 0.950000 Total energy: -717.407176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.407176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.207176 (E_RNA) where: Base-Base interactions energy: -397.787 where: short stacking energy: -156.077 Base-Backbone interact. energy: 4.488 local terms energy: -199.907495 where: bonds (distance) C4'-P energy: -39.645 bonds (distance) P-C4' energy: -47.943 flat angles C4'-P-C4' energy: -36.620 flat angles P-C4'-P energy: -33.781 tors. eta vs tors. theta energy: -41.920 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 168 Temperature: 1.000000 Total energy: -719.393717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.393717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.193717 (E_RNA) where: Base-Base interactions energy: -400.890 where: short stacking energy: -154.897 Base-Backbone interact. energy: 2.807 local terms energy: -197.110171 where: bonds (distance) C4'-P energy: -39.325 bonds (distance) P-C4' energy: -47.235 flat angles C4'-P-C4' energy: -34.486 flat angles P-C4'-P energy: -32.699 tors. eta vs tors. theta energy: -43.366 Dist. restrs. and SS energy: -124.200 (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: 1 ===================================== Write number: 168 Temperature: 1.050000 Total energy: -704.548779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.548779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.348779 (E_RNA) where: Base-Base interactions energy: -388.878 where: short stacking energy: -145.355 Base-Backbone interact. energy: 5.321 local terms energy: -196.791495 where: bonds (distance) C4'-P energy: -39.085 bonds (distance) P-C4' energy: -47.685 flat angles C4'-P-C4' energy: -35.313 flat angles P-C4'-P energy: -32.463 tors. eta vs tors. theta energy: -42.245 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 168 Temperature: 1.100000 Total energy: -714.335294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.335294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.135294 (E_RNA) where: Base-Base interactions energy: -401.781 where: short stacking energy: -150.508 Base-Backbone interact. energy: 6.702 local terms energy: -195.055700 where: bonds (distance) C4'-P energy: -39.268 bonds (distance) P-C4' energy: -46.643 flat angles C4'-P-C4' energy: -35.937 flat angles P-C4'-P energy: -31.871 tors. eta vs tors. theta energy: -41.338 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 168 Temperature: 1.150000 Total energy: -719.401038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.401038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.201038 (E_RNA) where: Base-Base interactions energy: -405.520 where: short stacking energy: -150.257 Base-Backbone interact. energy: 5.221 local terms energy: -194.901884 where: bonds (distance) C4'-P energy: -39.164 bonds (distance) P-C4' energy: -47.002 flat angles C4'-P-C4' energy: -35.758 flat angles P-C4'-P energy: -31.237 tors. eta vs tors. theta energy: -41.742 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 168 Temperature: 1.200000 Total energy: -702.173634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.173634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.973634 (E_RNA) where: Base-Base interactions energy: -390.967 where: short stacking energy: -147.775 Base-Backbone interact. energy: 5.712 local terms energy: -192.718519 where: bonds (distance) C4'-P energy: -39.727 bonds (distance) P-C4' energy: -46.744 flat angles C4'-P-C4' energy: -33.377 flat angles P-C4'-P energy: -31.887 tors. eta vs tors. theta energy: -40.984 Dist. restrs. and SS energy: -124.200 (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: 9 ===================================== Write number: 168 Temperature: 1.250000 Total energy: -704.779601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.779601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.579601 (E_RNA) where: Base-Base interactions energy: -389.499 where: short stacking energy: -145.061 Base-Backbone interact. energy: 5.412 local terms energy: -196.492855 where: bonds (distance) C4'-P energy: -39.707 bonds (distance) P-C4' energy: -47.139 flat angles C4'-P-C4' energy: -35.315 flat angles P-C4'-P energy: -33.537 tors. eta vs tors. theta energy: -40.795 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 168 Temperature: 1.300000 Total energy: -707.010788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.010788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.810788 (E_RNA) where: Base-Base interactions energy: -394.234 where: short stacking energy: -146.028 Base-Backbone interact. energy: 5.471 local terms energy: -194.048217 where: bonds (distance) C4'-P energy: -36.262 bonds (distance) P-C4' energy: -47.918 flat angles C4'-P-C4' energy: -34.755 flat angles P-C4'-P energy: -32.419 tors. eta vs tors. theta energy: -42.694 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 168 Temperature: 1.350000 Total energy: -703.597765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.597765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.397765 (E_RNA) where: Base-Base interactions energy: -392.629 where: short stacking energy: -147.217 Base-Backbone interact. energy: 5.779 local terms energy: -192.548483 where: bonds (distance) C4'-P energy: -38.191 bonds (distance) P-C4' energy: -45.899 flat angles C4'-P-C4' energy: -35.182 flat angles P-C4'-P energy: -31.986 tors. eta vs tors. theta energy: -41.290 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 169 Temperature: 0.900000 Total energy: -718.491891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.491891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.291891 (E_RNA) where: Base-Base interactions energy: -400.715 where: short stacking energy: -153.759 Base-Backbone interact. energy: 5.098 local terms energy: -198.674610 where: bonds (distance) C4'-P energy: -39.475 bonds (distance) P-C4' energy: -47.664 flat angles C4'-P-C4' energy: -35.480 flat angles P-C4'-P energy: -32.658 tors. eta vs tors. theta energy: -43.398 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 169 Temperature: 0.950000 Total energy: -713.979746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.979746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.779746 (E_RNA) where: Base-Base interactions energy: -396.789 where: short stacking energy: -155.702 Base-Backbone interact. energy: 5.410 local terms energy: -198.401026 where: bonds (distance) C4'-P energy: -40.232 bonds (distance) P-C4' energy: -47.682 flat angles C4'-P-C4' energy: -32.939 flat angles P-C4'-P energy: -34.136 tors. eta vs tors. theta energy: -43.412 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 169 Temperature: 1.000000 Total energy: -719.028919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.028919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.828919 (E_RNA) where: Base-Base interactions energy: -402.125 where: short stacking energy: -149.468 Base-Backbone interact. energy: 5.302 local terms energy: -198.005867 where: bonds (distance) C4'-P energy: -39.947 bonds (distance) P-C4' energy: -46.382 flat angles C4'-P-C4' energy: -36.092 flat angles P-C4'-P energy: -33.371 tors. eta vs tors. theta energy: -42.215 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 169 Temperature: 1.050000 Total energy: -714.090171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.090171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.890171 (E_RNA) where: Base-Base interactions energy: -396.808 where: short stacking energy: -153.794 Base-Backbone interact. energy: 5.369 local terms energy: -198.450773 where: bonds (distance) C4'-P energy: -39.309 bonds (distance) P-C4' energy: -47.139 flat angles C4'-P-C4' energy: -35.421 flat angles P-C4'-P energy: -33.386 tors. eta vs tors. theta energy: -43.195 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 169 Temperature: 1.100000 Total energy: -705.005967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.005967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.805967 (E_RNA) where: Base-Base interactions energy: -389.350 where: short stacking energy: -153.714 Base-Backbone interact. energy: 5.404 local terms energy: -196.860004 where: bonds (distance) C4'-P energy: -40.001 bonds (distance) P-C4' energy: -47.489 flat angles C4'-P-C4' energy: -34.452 flat angles P-C4'-P energy: -33.492 tors. eta vs tors. theta energy: -41.426 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 169 Temperature: 1.150000 Total energy: -708.079734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.079734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.879734 (E_RNA) where: Base-Base interactions energy: -394.982 where: short stacking energy: -147.176 Base-Backbone interact. energy: 5.218 local terms energy: -194.114999 where: bonds (distance) C4'-P energy: -39.077 bonds (distance) P-C4' energy: -47.452 flat angles C4'-P-C4' energy: -33.770 flat angles P-C4'-P energy: -34.844 tors. eta vs tors. theta energy: -38.972 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 169 Temperature: 1.200000 Total energy: -710.066691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.066691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.866691 (E_RNA) where: Base-Base interactions energy: -392.528 where: short stacking energy: -151.082 Base-Backbone interact. energy: 6.258 local terms energy: -199.596444 where: bonds (distance) C4'-P energy: -39.446 bonds (distance) P-C4' energy: -47.685 flat angles C4'-P-C4' energy: -35.586 flat angles P-C4'-P energy: -33.590 tors. eta vs tors. theta energy: -43.289 Dist. restrs. and SS energy: -124.200 (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: 6 ===================================== Write number: 169 Temperature: 1.250000 Total energy: -703.931963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.931963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.731963 (E_RNA) where: Base-Base interactions energy: -386.289 where: short stacking energy: -147.510 Base-Backbone interact. energy: 4.677 local terms energy: -198.119604 where: bonds (distance) C4'-P energy: -39.583 bonds (distance) P-C4' energy: -47.496 flat angles C4'-P-C4' energy: -36.519 flat angles P-C4'-P energy: -34.077 tors. eta vs tors. theta energy: -40.445 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 169 Temperature: 1.300000 Total energy: -707.918967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.918967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.718967 (E_RNA) where: Base-Base interactions energy: -393.710 where: short stacking energy: -154.339 Base-Backbone interact. energy: 5.412 local terms energy: -195.421346 where: bonds (distance) C4'-P energy: -36.742 bonds (distance) P-C4' energy: -47.259 flat angles C4'-P-C4' energy: -34.486 flat angles P-C4'-P energy: -33.837 tors. eta vs tors. theta energy: -43.097 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 169 Temperature: 1.350000 Total energy: -707.506082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.506082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.306082 (E_RNA) where: Base-Base interactions energy: -392.102 where: short stacking energy: -148.969 Base-Backbone interact. energy: 5.205 local terms energy: -196.408502 where: bonds (distance) C4'-P energy: -38.749 bonds (distance) P-C4' energy: -47.256 flat angles C4'-P-C4' energy: -36.580 flat angles P-C4'-P energy: -31.512 tors. eta vs tors. theta energy: -42.311 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 170 Temperature: 0.900000 Total energy: -717.812188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.812188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.612188 (E_RNA) where: Base-Base interactions energy: -403.807 where: short stacking energy: -155.542 Base-Backbone interact. energy: 5.297 local terms energy: -195.102119 where: bonds (distance) C4'-P energy: -40.001 bonds (distance) P-C4' energy: -46.471 flat angles C4'-P-C4' energy: -33.103 flat angles P-C4'-P energy: -32.844 tors. eta vs tors. theta energy: -42.683 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 170 Temperature: 0.950000 Total energy: -714.535698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.535698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.335698 (E_RNA) where: Base-Base interactions energy: -395.910 where: short stacking energy: -154.016 Base-Backbone interact. energy: 4.183 local terms energy: -198.609190 where: bonds (distance) C4'-P energy: -39.955 bonds (distance) P-C4' energy: -47.397 flat angles C4'-P-C4' energy: -36.316 flat angles P-C4'-P energy: -31.621 tors. eta vs tors. theta energy: -43.321 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 170 Temperature: 1.000000 Total energy: -715.423860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.423860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.223860 (E_RNA) where: Base-Base interactions energy: -396.735 where: short stacking energy: -150.739 Base-Backbone interact. energy: 5.231 local terms energy: -199.719444 where: bonds (distance) C4'-P energy: -39.947 bonds (distance) P-C4' energy: -47.918 flat angles C4'-P-C4' energy: -36.652 flat angles P-C4'-P energy: -31.257 tors. eta vs tors. theta energy: -43.945 Dist. restrs. and SS energy: -124.200 (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: 3 ===================================== Write number: 170 Temperature: 1.050000 Total energy: -719.111871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.111871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.911871 (E_RNA) where: Base-Base interactions energy: -404.205 where: short stacking energy: -145.464 Base-Backbone interact. energy: 4.668 local terms energy: -195.375544 where: bonds (distance) C4'-P energy: -39.947 bonds (distance) P-C4' energy: -47.685 flat angles C4'-P-C4' energy: -32.598 flat angles P-C4'-P energy: -35.063 tors. eta vs tors. theta energy: -40.083 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 170 Temperature: 1.100000 Total energy: -713.104216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.104216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.904216 (E_RNA) where: Base-Base interactions energy: -395.168 where: short stacking energy: -153.777 Base-Backbone interact. energy: 4.050 local terms energy: -197.786846 where: bonds (distance) C4'-P energy: -39.930 bonds (distance) P-C4' energy: -47.027 flat angles C4'-P-C4' energy: -35.747 flat angles P-C4'-P energy: -32.543 tors. eta vs tors. theta energy: -42.540 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. 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: -711.297126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.297126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.097126 (E_RNA) where: Base-Base interactions energy: -398.407 where: short stacking energy: -148.592 Base-Backbone interact. energy: 5.279 local terms energy: -193.968470 where: bonds (distance) C4'-P energy: -39.529 bonds (distance) P-C4' energy: -47.660 flat angles C4'-P-C4' energy: -35.317 flat angles P-C4'-P energy: -32.630 tors. eta vs tors. theta energy: -38.833 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 170 Temperature: 1.200000 Total energy: -699.262678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.262678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.062678 (E_RNA) where: Base-Base interactions energy: -387.161 where: short stacking energy: -152.367 Base-Backbone interact. energy: 5.048 local terms energy: -192.949804 where: bonds (distance) C4'-P energy: -39.106 bonds (distance) P-C4' energy: -47.943 flat angles C4'-P-C4' energy: -35.440 flat angles P-C4'-P energy: -28.573 tors. eta vs tors. theta energy: -41.888 Dist. restrs. and SS energy: -124.200 (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: 4 ===================================== Write number: 170 Temperature: 1.250000 Total energy: -714.883958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.883958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.683958 (E_RNA) where: Base-Base interactions energy: -399.498 where: short stacking energy: -145.742 Base-Backbone interact. energy: 5.272 local terms energy: -196.457734 where: bonds (distance) C4'-P energy: -40.001 bonds (distance) P-C4' energy: -46.906 flat angles C4'-P-C4' energy: -36.654 flat angles P-C4'-P energy: -33.400 tors. eta vs tors. theta energy: -39.497 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 170 Temperature: 1.300000 Total energy: -698.202250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.202250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.002250 (E_RNA) where: Base-Base interactions energy: -386.949 where: short stacking energy: -149.605 Base-Backbone interact. energy: 5.167 local terms energy: -192.220289 where: bonds (distance) C4'-P energy: -37.604 bonds (distance) P-C4' energy: -45.375 flat angles C4'-P-C4' energy: -33.912 flat angles P-C4'-P energy: -33.928 tors. eta vs tors. theta energy: -41.402 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 170 Temperature: 1.350000 Total energy: -700.696164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.696164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.496164 (E_RNA) where: Base-Base interactions energy: -387.939 where: short stacking energy: -143.692 Base-Backbone interact. energy: 5.205 local terms energy: -193.762997 where: bonds (distance) C4'-P energy: -37.959 bonds (distance) P-C4' energy: -46.618 flat angles C4'-P-C4' energy: -35.200 flat angles P-C4'-P energy: -31.879 tors. eta vs tors. theta energy: -42.108 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 171 Temperature: 0.900000 Total energy: -707.302859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.302859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.102859 (E_RNA) where: Base-Base interactions energy: -390.908 where: short stacking energy: -151.904 Base-Backbone interact. energy: 4.803 local terms energy: -196.998406 where: bonds (distance) C4'-P energy: -39.591 bonds (distance) P-C4' energy: -48.179 flat angles C4'-P-C4' energy: -36.659 flat angles P-C4'-P energy: -31.667 tors. eta vs tors. theta energy: -40.902 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 171 Temperature: 0.950000 Total energy: -716.803879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.803879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.603879 (E_RNA) where: Base-Base interactions energy: -399.549 where: short stacking energy: -153.511 Base-Backbone interact. energy: 5.344 local terms energy: -198.398796 where: bonds (distance) C4'-P energy: -39.938 bonds (distance) P-C4' energy: -47.452 flat angles C4'-P-C4' energy: -35.800 flat angles P-C4'-P energy: -32.835 tors. eta vs tors. theta energy: -42.373 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 171 Temperature: 1.000000 Total energy: -719.885772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.885772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.685772 (E_RNA) where: Base-Base interactions energy: -400.090 where: short stacking energy: -152.850 Base-Backbone interact. energy: 5.160 local terms energy: -200.755753 where: bonds (distance) C4'-P energy: -39.831 bonds (distance) P-C4' energy: -47.943 flat angles C4'-P-C4' energy: -35.714 flat angles P-C4'-P energy: -33.349 tors. eta vs tors. theta energy: -43.918 Dist. restrs. and SS energy: -124.200 (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: 171 Temperature: 1.050000 Total energy: -712.170618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.170618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.970618 (E_RNA) where: Base-Base interactions energy: -400.430 where: short stacking energy: -150.212 Base-Backbone interact. energy: 7.631 local terms energy: -195.171676 where: bonds (distance) C4'-P energy: -40.696 bonds (distance) P-C4' energy: -47.456 flat angles C4'-P-C4' energy: -32.588 flat angles P-C4'-P energy: -31.281 tors. eta vs tors. theta energy: -43.151 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 171 Temperature: 1.100000 Total energy: -719.146692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.146692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.946692 (E_RNA) where: Base-Base interactions energy: -401.997 where: short stacking energy: -146.405 Base-Backbone interact. energy: 5.263 local terms energy: -198.213078 where: bonds (distance) C4'-P energy: -39.752 bonds (distance) P-C4' energy: -47.689 flat angles C4'-P-C4' energy: -35.548 flat angles P-C4'-P energy: -33.454 tors. eta vs tors. theta energy: -41.770 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 171 Temperature: 1.150000 Total energy: -714.310307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.310307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.110307 (E_RNA) where: Base-Base interactions energy: -397.241 where: short stacking energy: -154.004 Base-Backbone interact. energy: 5.434 local terms energy: -198.302922 where: bonds (distance) C4'-P energy: -39.992 bonds (distance) P-C4' energy: -45.977 flat angles C4'-P-C4' energy: -36.270 flat angles P-C4'-P energy: -33.163 tors. eta vs tors. theta energy: -42.900 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 171 Temperature: 1.200000 Total energy: -705.305088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.305088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.105088 (E_RNA) where: Base-Base interactions energy: -394.830 where: short stacking energy: -154.386 Base-Backbone interact. energy: 6.021 local terms energy: -192.295339 where: bonds (distance) C4'-P energy: -36.688 bonds (distance) P-C4' energy: -47.710 flat angles C4'-P-C4' energy: -33.127 flat angles P-C4'-P energy: -32.810 tors. eta vs tors. theta energy: -41.961 Dist. restrs. and SS energy: -124.200 (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: 2 ===================================== Write number: 171 Temperature: 1.250000 Total energy: -707.611699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.611699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.411699 (E_RNA) where: Base-Base interactions energy: -389.407 where: short stacking energy: -153.591 Base-Backbone interact. energy: 4.615 local terms energy: -198.619337 where: bonds (distance) C4'-P energy: -38.154 bonds (distance) P-C4' energy: -47.946 flat angles C4'-P-C4' energy: -36.211 flat angles P-C4'-P energy: -34.155 tors. eta vs tors. theta energy: -42.153 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 171 Temperature: 1.300000 Total energy: -707.056131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.056131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.856131 (E_RNA) where: Base-Base interactions energy: -395.165 where: short stacking energy: -141.946 Base-Backbone interact. energy: 4.823 local terms energy: -192.513298 where: bonds (distance) C4'-P energy: -38.982 bonds (distance) P-C4' energy: -47.939 flat angles C4'-P-C4' energy: -31.338 flat angles P-C4'-P energy: -34.576 tors. eta vs tors. theta energy: -39.678 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 171 Temperature: 1.350000 Total energy: -701.322380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.322380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.122380 (E_RNA) where: Base-Base interactions energy: -390.210 where: short stacking energy: -152.755 Base-Backbone interact. energy: 5.158 local terms energy: -192.070235 where: bonds (distance) C4'-P energy: -35.781 bonds (distance) P-C4' energy: -45.428 flat angles C4'-P-C4' energy: -36.150 flat angles P-C4'-P energy: -32.231 tors. eta vs tors. theta energy: -42.480 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 172 Temperature: 0.900000 Total energy: -718.650909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.650909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.450909 (E_RNA) where: Base-Base interactions energy: -402.213 where: short stacking energy: -154.554 Base-Backbone interact. energy: 5.014 local terms energy: -197.251681 where: bonds (distance) C4'-P energy: -40.108 bonds (distance) P-C4' energy: -46.646 flat angles C4'-P-C4' energy: -34.385 flat angles P-C4'-P energy: -33.340 tors. eta vs tors. theta energy: -42.772 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 172 Temperature: 0.950000 Total energy: -707.962561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.962561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.762561 (E_RNA) where: Base-Base interactions energy: -390.050 where: short stacking energy: -152.253 Base-Backbone interact. energy: 5.741 local terms energy: -199.453688 where: bonds (distance) C4'-P energy: -40.170 bonds (distance) P-C4' energy: -47.713 flat angles C4'-P-C4' energy: -35.177 flat angles P-C4'-P energy: -33.990 tors. eta vs tors. theta energy: -42.403 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 172 Temperature: 1.000000 Total energy: -709.825661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.825661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.625661 (E_RNA) where: Base-Base interactions energy: -394.968 where: short stacking energy: -150.621 Base-Backbone interact. energy: 5.176 local terms energy: -195.834114 where: bonds (distance) C4'-P energy: -37.877 bonds (distance) P-C4' energy: -46.382 flat angles C4'-P-C4' energy: -35.029 flat angles P-C4'-P energy: -33.274 tors. eta vs tors. theta energy: -43.273 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 172 Temperature: 1.050000 Total energy: -714.718849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.718849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.518849 (E_RNA) where: Base-Base interactions energy: -397.541 where: short stacking energy: -154.433 Base-Backbone interact. energy: 5.058 local terms energy: -198.035911 where: bonds (distance) C4'-P energy: -38.942 bonds (distance) P-C4' energy: -47.707 flat angles C4'-P-C4' energy: -37.255 flat angles P-C4'-P energy: -31.256 tors. eta vs tors. theta energy: -42.878 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 172 Temperature: 1.100000 Total energy: -712.963043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.963043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.763043 (E_RNA) where: Base-Base interactions energy: -400.145 where: short stacking energy: -145.433 Base-Backbone interact. energy: 5.225 local terms energy: -193.843738 where: bonds (distance) C4'-P energy: -39.085 bonds (distance) P-C4' energy: -46.809 flat angles C4'-P-C4' energy: -34.966 flat angles P-C4'-P energy: -31.278 tors. eta vs tors. theta energy: -41.705 Dist. restrs. and SS energy: -124.200 (S_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: 172 Temperature: 1.150000 Total energy: -714.987629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.987629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.787629 (E_RNA) where: Base-Base interactions energy: -401.379 where: short stacking energy: -145.083 Base-Backbone interact. energy: 5.240 local terms energy: -194.648466 where: bonds (distance) C4'-P energy: -40.124 bonds (distance) P-C4' energy: -46.124 flat angles C4'-P-C4' energy: -34.403 flat angles P-C4'-P energy: -32.029 tors. eta vs tors. theta energy: -41.969 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 172 Temperature: 1.200000 Total energy: -704.775338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.775338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.575338 (E_RNA) where: Base-Base interactions energy: -391.269 where: short stacking energy: -154.060 Base-Backbone interact. energy: 5.107 local terms energy: -194.412772 where: bonds (distance) C4'-P energy: -39.769 bonds (distance) P-C4' energy: -47.943 flat angles C4'-P-C4' energy: -34.675 flat angles P-C4'-P energy: -30.075 tors. eta vs tors. theta energy: -41.952 Dist. restrs. and SS energy: -124.200 (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: 6 ===================================== Write number: 172 Temperature: 1.250000 Total energy: -705.735111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.735111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.535111 (E_RNA) where: Base-Base interactions energy: -392.112 where: short stacking energy: -147.157 Base-Backbone interact. energy: 5.283 local terms energy: -194.705978 where: bonds (distance) C4'-P energy: -37.604 bonds (distance) P-C4' energy: -47.002 flat angles C4'-P-C4' energy: -35.746 flat angles P-C4'-P energy: -31.640 tors. eta vs tors. theta energy: -42.715 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 172 Temperature: 1.300000 Total energy: -717.995467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.995467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.795467 (E_RNA) where: Base-Base interactions energy: -405.043 where: short stacking energy: -146.971 Base-Backbone interact. energy: 5.311 local terms energy: -194.063615 where: bonds (distance) C4'-P energy: -39.823 bonds (distance) P-C4' energy: -46.643 flat angles C4'-P-C4' energy: -34.013 flat angles P-C4'-P energy: -32.288 tors. eta vs tors. theta energy: -41.297 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 172 Temperature: 1.350000 Total energy: -704.183724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.183724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.983724 (E_RNA) where: Base-Base interactions energy: -390.120 where: short stacking energy: -144.279 Base-Backbone interact. energy: 5.752 local terms energy: -195.615622 where: bonds (distance) C4'-P energy: -38.287 bonds (distance) P-C4' energy: -47.685 flat angles C4'-P-C4' energy: -34.954 flat angles P-C4'-P energy: -33.622 tors. eta vs tors. theta energy: -41.067 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 173 Temperature: 0.900000 Total energy: -720.875612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.875612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.675612 (E_RNA) where: Base-Base interactions energy: -405.438 where: short stacking energy: -150.198 Base-Backbone interact. energy: 5.352 local terms energy: -196.589778 where: bonds (distance) C4'-P energy: -39.263 bonds (distance) P-C4' energy: -47.499 flat angles C4'-P-C4' energy: -35.965 flat angles P-C4'-P energy: -31.956 tors. eta vs tors. theta energy: -41.906 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 173 Temperature: 0.950000 Total energy: -712.535459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.535459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.335459 (E_RNA) where: Base-Base interactions energy: -395.971 where: short stacking energy: -148.673 Base-Backbone interact. energy: 4.906 local terms energy: -197.270738 where: bonds (distance) C4'-P energy: -39.823 bonds (distance) P-C4' energy: -45.663 flat angles C4'-P-C4' energy: -36.126 flat angles P-C4'-P energy: -32.888 tors. eta vs tors. theta energy: -42.771 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 173 Temperature: 1.000000 Total energy: -709.278138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.278138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.078138 (E_RNA) where: Base-Base interactions energy: -397.046 where: short stacking energy: -145.780 Base-Backbone interact. energy: 5.688 local terms energy: -193.719778 where: bonds (distance) C4'-P energy: -40.063 bonds (distance) P-C4' energy: -47.256 flat angles C4'-P-C4' energy: -34.555 flat angles P-C4'-P energy: -33.468 tors. eta vs tors. theta energy: -38.379 Dist. restrs. and SS energy: -124.200 (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: 1 ===================================== Write number: 173 Temperature: 1.050000 Total energy: -719.824851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.824851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.624851 (E_RNA) where: Base-Base interactions energy: -403.902 where: short stacking energy: -148.084 Base-Backbone interact. energy: 5.351 local terms energy: -197.073820 where: bonds (distance) C4'-P energy: -40.286 bonds (distance) P-C4' energy: -48.176 flat angles C4'-P-C4' energy: -34.561 flat angles P-C4'-P energy: -33.057 tors. eta vs tors. theta energy: -40.993 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 173 Temperature: 1.100000 Total energy: -712.473206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.473206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.273206 (E_RNA) where: Base-Base interactions energy: -397.066 where: short stacking energy: -154.671 Base-Backbone interact. energy: 5.459 local terms energy: -196.666375 where: bonds (distance) C4'-P energy: -39.395 bonds (distance) P-C4' energy: -46.872 flat angles C4'-P-C4' energy: -36.140 flat angles P-C4'-P energy: -32.074 tors. eta vs tors. theta energy: -42.185 Dist. restrs. and SS energy: -124.200 (S_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: 173 Temperature: 1.150000 Total energy: -710.063389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.063389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.863389 (E_RNA) where: Base-Base interactions energy: -394.472 where: short stacking energy: -145.443 Base-Backbone interact. energy: 5.199 local terms energy: -196.589510 where: bonds (distance) C4'-P energy: -39.938 bonds (distance) P-C4' energy: -47.946 flat angles C4'-P-C4' energy: -35.719 flat angles P-C4'-P energy: -33.979 tors. eta vs tors. theta energy: -39.007 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 173 Temperature: 1.200000 Total energy: -711.148076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.148076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.948076 (E_RNA) where: Base-Base interactions energy: -397.277 where: short stacking energy: -147.085 Base-Backbone interact. energy: 5.487 local terms energy: -195.158261 where: bonds (distance) C4'-P energy: -39.289 bonds (distance) P-C4' energy: -48.189 flat angles C4'-P-C4' energy: -35.673 flat angles P-C4'-P energy: -28.469 tors. eta vs tors. theta energy: -43.539 Dist. restrs. and SS energy: -124.200 (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: 4 ===================================== Write number: 173 Temperature: 1.250000 Total energy: -705.530593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.530593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.330593 (E_RNA) where: Base-Base interactions energy: -395.796 where: short stacking energy: -143.594 Base-Backbone interact. energy: 4.820 local terms energy: -190.354292 where: bonds (distance) C4'-P energy: -39.235 bonds (distance) P-C4' energy: -47.689 flat angles C4'-P-C4' energy: -35.653 flat angles P-C4'-P energy: -29.000 tors. eta vs tors. theta energy: -38.778 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 173 Temperature: 1.300000 Total energy: -697.902126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.902126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.702126 (E_RNA) where: Base-Base interactions energy: -383.945 where: short stacking energy: -144.492 Base-Backbone interact. energy: 4.745 local terms energy: -194.501786 where: bonds (distance) C4'-P energy: -40.133 bonds (distance) P-C4' energy: -47.707 flat angles C4'-P-C4' energy: -35.126 flat angles P-C4'-P energy: -32.799 tors. eta vs tors. theta energy: -38.738 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 173 Temperature: 1.350000 Total energy: -709.290002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.290002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.090002 (E_RNA) where: Base-Base interactions energy: -396.271 where: short stacking energy: -150.245 Base-Backbone interact. energy: 5.285 local terms energy: -194.104029 where: bonds (distance) C4'-P energy: -38.817 bonds (distance) P-C4' energy: -47.710 flat angles C4'-P-C4' energy: -36.024 flat angles P-C4'-P energy: -30.769 tors. eta vs tors. theta energy: -40.784 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 174 Temperature: 0.900000 Total energy: -716.939110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.939110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.739110 (E_RNA) where: Base-Base interactions energy: -397.216 where: short stacking energy: -154.767 Base-Backbone interact. energy: 4.748 local terms energy: -200.270402 where: bonds (distance) C4'-P energy: -40.464 bonds (distance) P-C4' energy: -47.424 flat angles C4'-P-C4' energy: -36.145 flat angles P-C4'-P energy: -33.371 tors. eta vs tors. theta energy: -42.866 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 174 Temperature: 0.950000 Total energy: -713.665431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.665431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.465431 (E_RNA) where: Base-Base interactions energy: -402.899 where: short stacking energy: -147.823 Base-Backbone interact. energy: 5.331 local terms energy: -191.897694 where: bonds (distance) C4'-P energy: -39.363 bonds (distance) P-C4' energy: -45.695 flat angles C4'-P-C4' energy: -34.412 flat angles P-C4'-P energy: -32.388 tors. eta vs tors. theta energy: -40.040 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 174 Temperature: 1.000000 Total energy: -717.878210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.878210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.678210 (E_RNA) where: Base-Base interactions energy: -396.203 where: short stacking energy: -154.321 Base-Backbone interact. energy: 3.708 local terms energy: -201.183214 where: bonds (distance) C4'-P energy: -40.054 bonds (distance) P-C4' energy: -47.263 flat angles C4'-P-C4' energy: -36.460 flat angles P-C4'-P energy: -34.468 tors. eta vs tors. theta energy: -42.938 Dist. restrs. and SS energy: -124.200 (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: 7 ===================================== Write number: 174 Temperature: 1.050000 Total energy: -715.913469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.913469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.713469 (E_RNA) where: Base-Base interactions energy: -400.075 where: short stacking energy: -149.100 Base-Backbone interact. energy: 5.192 local terms energy: -196.830509 where: bonds (distance) C4'-P energy: -38.253 bonds (distance) P-C4' energy: -46.998 flat angles C4'-P-C4' energy: -35.617 flat angles P-C4'-P energy: -33.532 tors. eta vs tors. theta energy: -42.430 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 174 Temperature: 1.100000 Total energy: -711.684102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.684102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.484102 (E_RNA) where: Base-Base interactions energy: -391.632 where: short stacking energy: -150.750 Base-Backbone interact. energy: 5.327 local terms energy: -201.178574 where: bonds (distance) C4'-P energy: -40.365 bonds (distance) P-C4' energy: -47.449 flat angles C4'-P-C4' energy: -37.007 flat angles P-C4'-P energy: -33.687 tors. eta vs tors. theta energy: -42.670 Dist. restrs. and SS energy: -124.200 (S_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: 174 Temperature: 1.150000 Total energy: -706.903770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.903770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.703770 (E_RNA) where: Base-Base interactions energy: -389.973 where: short stacking energy: -142.190 Base-Backbone interact. energy: 4.704 local terms energy: -197.434807 where: bonds (distance) C4'-P energy: -40.063 bonds (distance) P-C4' energy: -46.794 flat angles C4'-P-C4' energy: -36.544 flat angles P-C4'-P energy: -31.616 tors. eta vs tors. theta energy: -42.418 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 174 Temperature: 1.200000 Total energy: -710.885684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.885684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.685684 (E_RNA) where: Base-Base interactions energy: -397.234 where: short stacking energy: -153.130 Base-Backbone interact. energy: 5.309 local terms energy: -194.760004 where: bonds (distance) C4'-P energy: -37.417 bonds (distance) P-C4' energy: -47.707 flat angles C4'-P-C4' energy: -35.367 flat angles P-C4'-P energy: -32.512 tors. eta vs tors. theta energy: -41.756 Dist. restrs. and SS energy: -124.200 (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: 3 ===================================== Write number: 174 Temperature: 1.250000 Total energy: -704.168923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.168923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.968923 (E_RNA) where: Base-Base interactions energy: -386.392 where: short stacking energy: -149.163 Base-Backbone interact. energy: 5.275 local terms energy: -198.851168 where: bonds (distance) C4'-P energy: -39.495 bonds (distance) P-C4' energy: -46.716 flat angles C4'-P-C4' energy: -35.696 flat angles P-C4'-P energy: -34.171 tors. eta vs tors. theta energy: -42.774 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 174 Temperature: 1.300000 Total energy: -708.130129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.130129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.930129 (E_RNA) where: Base-Base interactions energy: -394.119 where: short stacking energy: -152.856 Base-Backbone interact. energy: 5.380 local terms energy: -195.190751 where: bonds (distance) C4'-P energy: -39.823 bonds (distance) P-C4' energy: -45.835 flat angles C4'-P-C4' energy: -36.356 flat angles P-C4'-P energy: -32.295 tors. eta vs tors. theta energy: -40.882 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 174 Temperature: 1.350000 Total energy: -699.856603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.856603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.656603 (E_RNA) where: Base-Base interactions energy: -383.215 where: short stacking energy: -148.917 Base-Backbone interact. energy: 5.452 local terms energy: -197.893188 where: bonds (distance) C4'-P energy: -40.356 bonds (distance) P-C4' energy: -46.977 flat angles C4'-P-C4' energy: -35.564 flat angles P-C4'-P energy: -35.033 tors. eta vs tors. theta energy: -39.964 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 175 Temperature: 0.900000 Total energy: -715.233433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.233433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.033433 (E_RNA) where: Base-Base interactions energy: -398.864 where: short stacking energy: -149.254 Base-Backbone interact. energy: 5.845 local terms energy: -198.014312 where: bonds (distance) C4'-P energy: -39.690 bonds (distance) P-C4' energy: -48.176 flat angles C4'-P-C4' energy: -36.283 flat angles P-C4'-P energy: -33.107 tors. eta vs tors. theta energy: -40.759 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 175 Temperature: 0.950000 Total energy: -714.172916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.172916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.972916 (E_RNA) where: Base-Base interactions energy: -395.353 where: short stacking energy: -147.493 Base-Backbone interact. energy: 4.973 local terms energy: -199.593070 where: bonds (distance) C4'-P energy: -40.464 bonds (distance) P-C4' energy: -47.660 flat angles C4'-P-C4' energy: -35.305 flat angles P-C4'-P energy: -31.825 tors. eta vs tors. theta energy: -44.339 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 175 Temperature: 1.000000 Total energy: -717.761133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.761133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.561133 (E_RNA) where: Base-Base interactions energy: -401.438 where: short stacking energy: -148.201 Base-Backbone interact. energy: 5.321 local terms energy: -197.443792 where: bonds (distance) C4'-P energy: -39.831 bonds (distance) P-C4' energy: -47.191 flat angles C4'-P-C4' energy: -36.060 flat angles P-C4'-P energy: -33.562 tors. eta vs tors. theta energy: -40.799 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 175 Temperature: 1.050000 Total energy: -716.986279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.986279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.786279 (E_RNA) where: Base-Base interactions energy: -399.423 where: short stacking energy: -145.264 Base-Backbone interact. energy: 5.373 local terms energy: -198.736842 where: bonds (distance) C4'-P energy: -39.495 bonds (distance) P-C4' energy: -48.176 flat angles C4'-P-C4' energy: -35.419 flat angles P-C4'-P energy: -34.009 tors. eta vs tors. theta energy: -41.638 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 175 Temperature: 1.100000 Total energy: -712.859439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.859439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.659439 (E_RNA) where: Base-Base interactions energy: -396.259 where: short stacking energy: -148.712 Base-Backbone interact. energy: 5.413 local terms energy: -197.813290 where: bonds (distance) C4'-P energy: -39.379 bonds (distance) P-C4' energy: -47.713 flat angles C4'-P-C4' energy: -35.508 flat angles P-C4'-P energy: -33.313 tors. eta vs tors. theta energy: -41.900 Dist. restrs. and SS energy: -124.200 (S_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: 175 Temperature: 1.150000 Total energy: -707.365326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.365326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.165326 (E_RNA) where: Base-Base interactions energy: -391.784 where: short stacking energy: -148.689 Base-Backbone interact. energy: 5.449 local terms energy: -196.831101 where: bonds (distance) C4'-P energy: -36.797 bonds (distance) P-C4' energy: -48.179 flat angles C4'-P-C4' energy: -34.634 flat angles P-C4'-P energy: -35.140 tors. eta vs tors. theta energy: -42.081 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 175 Temperature: 1.200000 Total energy: -705.407581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.407581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.207581 (E_RNA) where: Base-Base interactions energy: -391.357 where: short stacking energy: -143.434 Base-Backbone interact. energy: 5.122 local terms energy: -194.972356 where: bonds (distance) C4'-P energy: -39.193 bonds (distance) P-C4' energy: -47.713 flat angles C4'-P-C4' energy: -34.360 flat angles P-C4'-P energy: -32.401 tors. eta vs tors. theta energy: -41.305 Dist. restrs. and SS energy: -124.200 (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: 9 ===================================== Write number: 175 Temperature: 1.250000 Total energy: -705.426002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.426002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.226002 (E_RNA) where: Base-Base interactions energy: -389.267 where: short stacking energy: -148.549 Base-Backbone interact. energy: 5.249 local terms energy: -197.207727 where: bonds (distance) C4'-P energy: -38.242 bonds (distance) P-C4' energy: -47.431 flat angles C4'-P-C4' energy: -36.323 flat angles P-C4'-P energy: -33.572 tors. eta vs tors. theta energy: -41.640 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 175 Temperature: 1.300000 Total energy: -711.386511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.386511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.186511 (E_RNA) where: Base-Base interactions energy: -395.493 where: short stacking energy: -154.254 Base-Backbone interact. energy: 5.301 local terms energy: -196.994445 where: bonds (distance) C4'-P energy: -39.085 bonds (distance) P-C4' energy: -45.673 flat angles C4'-P-C4' energy: -35.649 flat angles P-C4'-P energy: -34.011 tors. eta vs tors. theta energy: -42.576 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 175 Temperature: 1.350000 Total energy: -703.252411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.252411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.052411 (E_RNA) where: Base-Base interactions energy: -391.063 where: short stacking energy: -147.622 Base-Backbone interact. energy: 5.245 local terms energy: -193.234399 where: bonds (distance) C4'-P energy: -39.653 bonds (distance) P-C4' energy: -47.492 flat angles C4'-P-C4' energy: -35.470 flat angles P-C4'-P energy: -29.939 tors. eta vs tors. theta energy: -40.680 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 176 Temperature: 0.900000 Total energy: -714.038358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.038358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.838358 (E_RNA) where: Base-Base interactions energy: -397.126 where: short stacking energy: -146.395 Base-Backbone interact. energy: 5.288 local terms energy: -198.000659 where: bonds (distance) C4'-P energy: -38.618 bonds (distance) P-C4' energy: -46.673 flat angles C4'-P-C4' energy: -37.199 flat angles P-C4'-P energy: -34.006 tors. eta vs tors. theta energy: -41.505 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 176 Temperature: 0.950000 Total energy: -715.967411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.967411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.767411 (E_RNA) where: Base-Base interactions energy: -405.114 where: short stacking energy: -144.407 Base-Backbone interact. energy: 5.425 local terms energy: -192.078522 where: bonds (distance) C4'-P energy: -38.694 bonds (distance) P-C4' energy: -47.492 flat angles C4'-P-C4' energy: -33.074 flat angles P-C4'-P energy: -33.436 tors. eta vs tors. theta energy: -39.383 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 176 Temperature: 1.000000 Total energy: -714.867607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.867607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.667607 (E_RNA) where: Base-Base interactions energy: -398.150 where: short stacking energy: -150.467 Base-Backbone interact. energy: 5.400 local terms energy: -197.917966 where: bonds (distance) C4'-P energy: -39.653 bonds (distance) P-C4' energy: -48.179 flat angles C4'-P-C4' energy: -34.796 flat angles P-C4'-P energy: -30.949 tors. eta vs tors. theta energy: -44.341 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 176 Temperature: 1.050000 Total energy: -703.910382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.910382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.710382 (E_RNA) where: Base-Base interactions energy: -389.101 where: short stacking energy: -148.544 Base-Backbone interact. energy: 5.300 local terms energy: -195.909934 where: bonds (distance) C4'-P energy: -38.697 bonds (distance) P-C4' energy: -47.946 flat angles C4'-P-C4' energy: -34.785 flat angles P-C4'-P energy: -31.487 tors. eta vs tors. theta energy: -42.995 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 176 Temperature: 1.100000 Total energy: -711.693200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.693200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.493200 (E_RNA) where: Base-Base interactions energy: -396.232 where: short stacking energy: -154.336 Base-Backbone interact. energy: 5.314 local terms energy: -196.574430 where: bonds (distance) C4'-P energy: -39.015 bonds (distance) P-C4' energy: -47.235 flat angles C4'-P-C4' energy: -35.647 flat angles P-C4'-P energy: -32.708 tors. eta vs tors. theta energy: -41.969 Dist. restrs. and SS energy: -124.200 (S_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: 176 Temperature: 1.150000 Total energy: -714.285210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.285210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.085210 (E_RNA) where: Base-Base interactions energy: -397.875 where: short stacking energy: -153.501 Base-Backbone interact. energy: 5.360 local terms energy: -197.570735 where: bonds (distance) C4'-P energy: -39.379 bonds (distance) P-C4' energy: -47.449 flat angles C4'-P-C4' energy: -36.019 flat angles P-C4'-P energy: -31.538 tors. eta vs tors. theta energy: -43.185 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 176 Temperature: 1.200000 Total energy: -702.730045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.730045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.530045 (E_RNA) where: Base-Base interactions energy: -388.539 where: short stacking energy: -146.402 Base-Backbone interact. energy: 5.433 local terms energy: -195.424600 where: bonds (distance) C4'-P energy: -39.201 bonds (distance) P-C4' energy: -47.424 flat angles C4'-P-C4' energy: -36.615 flat angles P-C4'-P energy: -32.697 tors. eta vs tors. theta energy: -39.487 Dist. restrs. and SS energy: -124.200 (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: 4 ===================================== Write number: 176 Temperature: 1.250000 Total energy: -703.832003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.832003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.632003 (E_RNA) where: Base-Base interactions energy: -384.766 where: short stacking energy: -149.200 Base-Backbone interact. energy: 5.328 local terms energy: -200.194225 where: bonds (distance) C4'-P energy: -39.938 bonds (distance) P-C4' energy: -47.259 flat angles C4'-P-C4' energy: -36.343 flat angles P-C4'-P energy: -33.515 tors. eta vs tors. theta energy: -43.139 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 176 Temperature: 1.300000 Total energy: -700.237370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.237370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.037370 (E_RNA) where: Base-Base interactions energy: -385.537 where: short stacking energy: -148.511 Base-Backbone interact. energy: 5.366 local terms energy: -195.866066 where: bonds (distance) C4'-P energy: -38.664 bonds (distance) P-C4' energy: -46.614 flat angles C4'-P-C4' energy: -36.337 flat angles P-C4'-P energy: -32.074 tors. eta vs tors. theta energy: -42.177 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 176 Temperature: 1.350000 Total energy: -706.057811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.057811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.857811 (E_RNA) where: Base-Base interactions energy: -390.325 where: short stacking energy: -142.012 Base-Backbone interact. energy: 6.823 local terms energy: -198.355251 where: bonds (distance) C4'-P energy: -39.487 bonds (distance) P-C4' energy: -47.943 flat angles C4'-P-C4' energy: -36.029 flat angles P-C4'-P energy: -33.095 tors. eta vs tors. theta energy: -41.801 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 177 Temperature: 0.900000 Total energy: -715.400357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.400357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.200357 (E_RNA) where: Base-Base interactions energy: -396.287 where: short stacking energy: -143.635 Base-Backbone interact. energy: 4.655 local terms energy: -199.568221 where: bonds (distance) C4'-P energy: -39.628 bonds (distance) P-C4' energy: -47.939 flat angles C4'-P-C4' energy: -35.743 flat angles P-C4'-P energy: -33.775 tors. eta vs tors. theta energy: -42.482 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 177 Temperature: 0.950000 Total energy: -710.397032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.397032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.197032 (E_RNA) where: Base-Base interactions energy: -395.264 where: short stacking energy: -144.670 Base-Backbone interact. energy: 4.804 local terms energy: -195.737260 where: bonds (distance) C4'-P energy: -40.232 bonds (distance) P-C4' energy: -46.614 flat angles C4'-P-C4' energy: -37.117 flat angles P-C4'-P energy: -30.896 tors. eta vs tors. theta energy: -40.878 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 177 Temperature: 1.000000 Total energy: -711.999697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.999697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.799697 (E_RNA) where: Base-Base interactions energy: -398.999 where: short stacking energy: -149.760 Base-Backbone interact. energy: 5.433 local terms energy: -194.233712 where: bonds (distance) C4'-P energy: -39.574 bonds (distance) P-C4' energy: -46.875 flat angles C4'-P-C4' energy: -34.456 flat angles P-C4'-P energy: -28.997 tors. eta vs tors. theta energy: -44.331 Dist. restrs. and SS energy: -124.200 (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: 7 ===================================== Write number: 177 Temperature: 1.050000 Total energy: -711.290335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.290335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.090335 (E_RNA) where: Base-Base interactions energy: -395.123 where: short stacking energy: -147.947 Base-Backbone interact. energy: 5.354 local terms energy: -197.321306 where: bonds (distance) C4'-P energy: -37.798 bonds (distance) P-C4' energy: -47.925 flat angles C4'-P-C4' energy: -35.682 flat angles P-C4'-P energy: -33.102 tors. eta vs tors. theta energy: -42.814 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 177 Temperature: 1.100000 Total energy: -708.435376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.435376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.235376 (E_RNA) where: Base-Base interactions energy: -396.764 where: short stacking energy: -147.376 Base-Backbone interact. energy: 5.312 local terms energy: -192.783697 where: bonds (distance) C4'-P energy: -39.111 bonds (distance) P-C4' energy: -45.590 flat angles C4'-P-C4' energy: -34.500 flat angles P-C4'-P energy: -33.595 tors. eta vs tors. theta energy: -39.988 Dist. restrs. and SS energy: -124.200 (S_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: 177 Temperature: 1.150000 Total energy: -715.437461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.437461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.237461 (E_RNA) where: Base-Base interactions energy: -396.645 where: short stacking energy: -145.568 Base-Backbone interact. energy: 4.572 local terms energy: -199.163788 where: bonds (distance) C4'-P energy: -39.512 bonds (distance) P-C4' energy: -47.256 flat angles C4'-P-C4' energy: -35.224 flat angles P-C4'-P energy: -34.377 tors. eta vs tors. theta energy: -42.795 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 177 Temperature: 1.200000 Total energy: -713.968097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.968097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.768097 (E_RNA) where: Base-Base interactions energy: -396.803 where: short stacking energy: -152.377 Base-Backbone interact. energy: 5.306 local terms energy: -198.270874 where: bonds (distance) C4'-P energy: -38.738 bonds (distance) P-C4' energy: -48.172 flat angles C4'-P-C4' energy: -36.113 flat angles P-C4'-P energy: -31.881 tors. eta vs tors. theta energy: -43.366 Dist. restrs. and SS energy: -124.200 (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: 6 ===================================== Write number: 177 Temperature: 1.250000 Total energy: -703.843440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.843440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.643440 (E_RNA) where: Base-Base interactions energy: -391.141 where: short stacking energy: -151.735 Base-Backbone interact. energy: 5.463 local terms energy: -193.965366 where: bonds (distance) C4'-P energy: -39.155 bonds (distance) P-C4' energy: -46.614 flat angles C4'-P-C4' energy: -33.788 flat angles P-C4'-P energy: -31.827 tors. eta vs tors. theta energy: -42.580 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 177 Temperature: 1.300000 Total energy: -703.954840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.954840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.754840 (E_RNA) where: Base-Base interactions energy: -385.517 where: short stacking energy: -147.568 Base-Backbone interact. energy: 5.305 local terms energy: -199.542406 where: bonds (distance) C4'-P energy: -39.085 bonds (distance) P-C4' energy: -47.496 flat angles C4'-P-C4' energy: -36.001 flat angles P-C4'-P energy: -34.454 tors. eta vs tors. theta energy: -42.506 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 177 Temperature: 1.350000 Total energy: -701.580014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.580014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.380014 (E_RNA) where: Base-Base interactions energy: -390.434 where: short stacking energy: -147.226 Base-Backbone interact. energy: 5.406 local terms energy: -192.351564 where: bonds (distance) C4'-P energy: -38.030 bonds (distance) P-C4' energy: -45.297 flat angles C4'-P-C4' energy: -33.375 flat angles P-C4'-P energy: -33.343 tors. eta vs tors. theta energy: -42.307 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 178 Temperature: 0.900000 Total energy: -714.939849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.939849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.739849 (E_RNA) where: Base-Base interactions energy: -401.604 where: short stacking energy: -151.631 Base-Backbone interact. energy: 5.439 local terms energy: -194.575020 where: bonds (distance) C4'-P energy: -38.766 bonds (distance) P-C4' energy: -46.769 flat angles C4'-P-C4' energy: -35.292 flat angles P-C4'-P energy: -30.586 tors. eta vs tors. theta energy: -43.162 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 178 Temperature: 0.950000 Total energy: -709.682870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.682870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.482870 (E_RNA) where: Base-Base interactions energy: -395.920 where: short stacking energy: -146.445 Base-Backbone interact. energy: 5.305 local terms energy: -194.867125 where: bonds (distance) C4'-P energy: -36.850 bonds (distance) P-C4' energy: -47.167 flat angles C4'-P-C4' energy: -34.424 flat angles P-C4'-P energy: -32.207 tors. eta vs tors. theta energy: -44.219 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 178 Temperature: 1.000000 Total energy: -711.139606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.139606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.939606 (E_RNA) where: Base-Base interactions energy: -393.768 where: short stacking energy: -153.871 Base-Backbone interact. energy: 5.212 local terms energy: -198.383960 where: bonds (distance) C4'-P energy: -39.806 bonds (distance) P-C4' energy: -47.164 flat angles C4'-P-C4' energy: -37.019 flat angles P-C4'-P energy: -31.613 tors. eta vs tors. theta energy: -42.782 Dist. restrs. and SS energy: -124.200 (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: 178 Temperature: 1.050000 Total energy: -714.232906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.232906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.032906 (E_RNA) where: Base-Base interactions energy: -397.163 where: short stacking energy: -153.850 Base-Backbone interact. energy: 4.084 local terms energy: -196.954704 where: bonds (distance) C4'-P energy: -37.673 bonds (distance) P-C4' energy: -47.921 flat angles C4'-P-C4' energy: -36.234 flat angles P-C4'-P energy: -32.008 tors. eta vs tors. theta energy: -43.117 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 178 Temperature: 1.100000 Total energy: -705.540919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.540919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.340919 (E_RNA) where: Base-Base interactions energy: -385.629 where: short stacking energy: -149.233 Base-Backbone interact. energy: 5.390 local terms energy: -201.102021 where: bonds (distance) C4'-P energy: -39.387 bonds (distance) P-C4' energy: -47.689 flat angles C4'-P-C4' energy: -36.241 flat angles P-C4'-P energy: -34.279 tors. eta vs tors. theta energy: -43.507 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 178 Temperature: 1.150000 Total energy: -716.113956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.113956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.913956 (E_RNA) where: Base-Base interactions energy: -399.480 where: short stacking energy: -148.205 Base-Backbone interact. energy: 5.302 local terms energy: -197.735744 where: bonds (distance) C4'-P energy: -37.657 bonds (distance) P-C4' energy: -47.431 flat angles C4'-P-C4' energy: -36.890 flat angles P-C4'-P energy: -34.524 tors. eta vs tors. theta energy: -41.233 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 178 Temperature: 1.200000 Total energy: -713.268533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.268533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.068533 (E_RNA) where: Base-Base interactions energy: -396.715 where: short stacking energy: -152.331 Base-Backbone interact. energy: 5.367 local terms energy: -197.720851 where: bonds (distance) C4'-P energy: -39.938 bonds (distance) P-C4' energy: -46.713 flat angles C4'-P-C4' energy: -35.639 flat angles P-C4'-P energy: -33.706 tors. eta vs tors. theta energy: -41.724 Dist. restrs. and SS energy: -124.200 (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: 5 ===================================== Write number: 178 Temperature: 1.250000 Total energy: -704.300543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.300543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.100543 (E_RNA) where: Base-Base interactions energy: -391.338 where: short stacking energy: -144.318 Base-Backbone interact. energy: 6.447 local terms energy: -195.209980 where: bonds (distance) C4'-P energy: -39.947 bonds (distance) P-C4' energy: -45.931 flat angles C4'-P-C4' energy: -36.076 flat angles P-C4'-P energy: -31.901 tors. eta vs tors. theta energy: -41.356 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 178 Temperature: 1.300000 Total energy: -691.659309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.659309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.459309 (E_RNA) where: Base-Base interactions energy: -381.100 where: short stacking energy: -143.791 Base-Backbone interact. energy: 5.381 local terms energy: -191.739811 where: bonds (distance) C4'-P energy: -39.425 bonds (distance) P-C4' energy: -43.525 flat angles C4'-P-C4' energy: -35.609 flat angles P-C4'-P energy: -32.238 tors. eta vs tors. theta energy: -40.943 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 178 Temperature: 1.350000 Total energy: -703.643002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.643002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.443002 (E_RNA) where: Base-Base interactions energy: -383.509 where: short stacking energy: -146.450 Base-Backbone interact. energy: 5.248 local terms energy: -201.182143 where: bonds (distance) C4'-P energy: -39.529 bonds (distance) P-C4' energy: -47.943 flat angles C4'-P-C4' energy: -36.334 flat angles P-C4'-P energy: -33.468 tors. eta vs tors. theta energy: -43.908 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 179 Temperature: 0.900000 Total energy: -719.164997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.164997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.964997 (E_RNA) where: Base-Base interactions energy: -401.061 where: short stacking energy: -151.891 Base-Backbone interact. energy: 4.550 local terms energy: -198.453888 where: bonds (distance) C4'-P energy: -40.472 bonds (distance) P-C4' energy: -47.266 flat angles C4'-P-C4' energy: -35.063 flat angles P-C4'-P energy: -31.432 tors. eta vs tors. theta energy: -44.220 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 179 Temperature: 0.950000 Total energy: -716.613615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.613615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.413615 (E_RNA) where: Base-Base interactions energy: -396.075 where: short stacking energy: -154.692 Base-Backbone interact. energy: 4.735 local terms energy: -201.074112 where: bonds (distance) C4'-P energy: -40.456 bonds (distance) P-C4' energy: -47.477 flat angles C4'-P-C4' energy: -36.181 flat angles P-C4'-P energy: -34.037 tors. eta vs tors. theta energy: -42.923 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 179 Temperature: 1.000000 Total energy: -710.248548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.248548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.048548 (E_RNA) where: Base-Base interactions energy: -393.051 where: short stacking energy: -147.134 Base-Backbone interact. energy: 6.227 local terms energy: -199.223975 where: bonds (distance) C4'-P energy: -39.244 bonds (distance) P-C4' energy: -47.943 flat angles C4'-P-C4' energy: -35.126 flat angles P-C4'-P energy: -31.846 tors. eta vs tors. theta energy: -45.066 Dist. restrs. and SS energy: -124.200 (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: 9 ===================================== Write number: 179 Temperature: 1.050000 Total energy: -711.437840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.437840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.237840 (E_RNA) where: Base-Base interactions energy: -399.146 where: short stacking energy: -151.754 Base-Backbone interact. energy: 5.665 local terms energy: -193.756927 where: bonds (distance) C4'-P energy: -39.218 bonds (distance) P-C4' energy: -46.765 flat angles C4'-P-C4' energy: -33.107 flat angles P-C4'-P energy: -29.716 tors. eta vs tors. theta energy: -44.951 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 179 Temperature: 1.100000 Total energy: -715.630079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.630079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.430079 (E_RNA) where: Base-Base interactions energy: -397.839 where: short stacking energy: -152.407 Base-Backbone interact. energy: 5.376 local terms energy: -198.967239 where: bonds (distance) C4'-P energy: -39.637 bonds (distance) P-C4' energy: -47.682 flat angles C4'-P-C4' energy: -35.947 flat angles P-C4'-P energy: -33.284 tors. eta vs tors. theta energy: -42.417 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 179 Temperature: 1.150000 Total energy: -715.502026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.502026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.302026 (E_RNA) where: Base-Base interactions energy: -396.255 where: short stacking energy: -152.444 Base-Backbone interact. energy: 5.279 local terms energy: -200.326664 where: bonds (distance) C4'-P energy: -40.348 bonds (distance) P-C4' energy: -47.682 flat angles C4'-P-C4' energy: -36.337 flat angles P-C4'-P energy: -32.516 tors. eta vs tors. theta energy: -43.444 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 179 Temperature: 1.200000 Total energy: -710.093986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.093986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.893986 (E_RNA) where: Base-Base interactions energy: -395.196 where: short stacking energy: -153.368 Base-Backbone interact. energy: 5.329 local terms energy: -196.027278 where: bonds (distance) C4'-P energy: -39.263 bonds (distance) P-C4' energy: -46.085 flat angles C4'-P-C4' energy: -35.142 flat angles P-C4'-P energy: -32.378 tors. eta vs tors. theta energy: -43.159 Dist. restrs. and SS energy: -124.200 (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: 3 ===================================== Write number: 179 Temperature: 1.250000 Total energy: -708.354245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.354245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.154245 (E_RNA) where: Base-Base interactions energy: -389.667 where: short stacking energy: -149.993 Base-Backbone interact. energy: 5.288 local terms energy: -199.775008 where: bonds (distance) C4'-P energy: -39.574 bonds (distance) P-C4' energy: -47.713 flat angles C4'-P-C4' energy: -35.609 flat angles P-C4'-P energy: -33.768 tors. eta vs tors. theta energy: -43.110 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 179 Temperature: 1.300000 Total energy: -707.258212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.258212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.058212 (E_RNA) where: Base-Base interactions energy: -391.341 where: short stacking energy: -151.562 Base-Backbone interact. energy: 4.305 local terms energy: -196.022076 where: bonds (distance) C4'-P energy: -39.387 bonds (distance) P-C4' energy: -48.179 flat angles C4'-P-C4' energy: -33.629 flat angles P-C4'-P energy: -31.098 tors. eta vs tors. theta energy: -43.728 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 179 Temperature: 1.350000 Total energy: -710.107085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.107085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.907085 (E_RNA) where: Base-Base interactions energy: -391.318 where: short stacking energy: -149.269 Base-Backbone interact. energy: 4.141 local terms energy: -198.729879 where: bonds (distance) C4'-P energy: -39.868 bonds (distance) P-C4' energy: -47.428 flat angles C4'-P-C4' energy: -36.174 flat angles P-C4'-P energy: -32.790 tors. eta vs tors. theta energy: -42.470 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 180 Temperature: 0.900000 Total energy: -714.284573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.284573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.084573 (E_RNA) where: Base-Base interactions energy: -400.922 where: short stacking energy: -150.864 Base-Backbone interact. energy: 4.938 local terms energy: -194.100825 where: bonds (distance) C4'-P energy: -38.518 bonds (distance) P-C4' energy: -47.023 flat angles C4'-P-C4' energy: -33.486 flat angles P-C4'-P energy: -31.868 tors. eta vs tors. theta energy: -43.206 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 180 Temperature: 0.950000 Total energy: -710.288972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.288972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.088972 (E_RNA) where: Base-Base interactions energy: -392.229 where: short stacking energy: -146.251 Base-Backbone interact. energy: 4.912 local terms energy: -198.771967 where: bonds (distance) C4'-P energy: -40.348 bonds (distance) P-C4' energy: -47.939 flat angles C4'-P-C4' energy: -35.188 flat angles P-C4'-P energy: -33.879 tors. eta vs tors. theta energy: -41.417 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 180 Temperature: 1.000000 Total energy: -716.367386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.367386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.167386 (E_RNA) where: Base-Base interactions energy: -398.560 where: short stacking energy: -154.904 Base-Backbone interact. energy: 4.352 local terms energy: -197.958982 where: bonds (distance) C4'-P energy: -39.309 bonds (distance) P-C4' energy: -46.484 flat angles C4'-P-C4' energy: -35.607 flat angles P-C4'-P energy: -33.268 tors. eta vs tors. theta energy: -43.291 Dist. restrs. and SS energy: -124.200 (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: 1 ===================================== Write number: 180 Temperature: 1.050000 Total energy: -710.859881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.859881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.659881 (E_RNA) where: Base-Base interactions energy: -391.568 where: short stacking energy: -141.929 Base-Backbone interact. energy: 5.065 local terms energy: -200.156396 where: bonds (distance) C4'-P energy: -39.645 bonds (distance) P-C4' energy: -47.489 flat angles C4'-P-C4' energy: -37.180 flat angles P-C4'-P energy: -31.539 tors. eta vs tors. theta energy: -44.304 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 180 Temperature: 1.100000 Total energy: -710.299002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.299002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.099002 (E_RNA) where: Base-Base interactions energy: -399.860 where: short stacking energy: -148.827 Base-Backbone interact. energy: 6.699 local terms energy: -192.937682 where: bonds (distance) C4'-P energy: -38.643 bonds (distance) P-C4' energy: -47.685 flat angles C4'-P-C4' energy: -32.717 flat angles P-C4'-P energy: -30.066 tors. eta vs tors. theta energy: -43.826 Dist. restrs. and SS energy: -124.200 (S_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: -702.928604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.928604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.728604 (E_RNA) where: Base-Base interactions energy: -391.753 where: short stacking energy: -149.850 Base-Backbone interact. energy: 5.404 local terms energy: -192.379062 where: bonds (distance) C4'-P energy: -38.726 bonds (distance) P-C4' energy: -47.266 flat angles C4'-P-C4' energy: -36.792 flat angles P-C4'-P energy: -30.649 tors. eta vs tors. theta energy: -38.947 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 180 Temperature: 1.200000 Total energy: -712.616670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.616670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.416670 (E_RNA) where: Base-Base interactions energy: -397.665 where: short stacking energy: -153.414 Base-Backbone interact. energy: 5.333 local terms energy: -196.084084 where: bonds (distance) C4'-P energy: -39.752 bonds (distance) P-C4' energy: -47.685 flat angles C4'-P-C4' energy: -36.350 flat angles P-C4'-P energy: -31.544 tors. eta vs tors. theta energy: -40.752 Dist. restrs. and SS energy: -124.200 (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: 3 ===================================== Write number: 180 Temperature: 1.250000 Total energy: -705.946234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.946234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.746234 (E_RNA) where: Base-Base interactions energy: -390.581 where: short stacking energy: -148.674 Base-Backbone interact. energy: 5.440 local terms energy: -196.605913 where: bonds (distance) C4'-P energy: -36.760 bonds (distance) P-C4' energy: -48.179 flat angles C4'-P-C4' energy: -35.000 flat angles P-C4'-P energy: -33.713 tors. eta vs tors. theta energy: -42.954 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 180 Temperature: 1.300000 Total energy: -702.212930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.212930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.012930 (E_RNA) where: Base-Base interactions energy: -390.420 where: short stacking energy: -148.368 Base-Backbone interact. energy: 5.437 local terms energy: -193.030292 where: bonds (distance) C4'-P energy: -38.697 bonds (distance) P-C4' energy: -45.624 flat angles C4'-P-C4' energy: -34.885 flat angles P-C4'-P energy: -32.315 tors. eta vs tors. theta energy: -41.509 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 180 Temperature: 1.350000 Total energy: -699.488017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.488017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.288017 (E_RNA) where: Base-Base interactions energy: -389.025 where: short stacking energy: -146.624 Base-Backbone interact. energy: 5.420 local terms energy: -191.682947 where: bonds (distance) C4'-P energy: -39.036 bonds (distance) P-C4' energy: -47.492 flat angles C4'-P-C4' energy: -33.701 flat angles P-C4'-P energy: -30.958 tors. eta vs tors. theta energy: -40.497 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 181 Temperature: 0.900000 Total energy: -711.788216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.788216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.588216 (E_RNA) where: Base-Base interactions energy: -396.637 where: short stacking energy: -150.173 Base-Backbone interact. energy: 4.846 local terms energy: -195.797204 where: bonds (distance) C4'-P energy: -37.719 bonds (distance) P-C4' energy: -47.707 flat angles C4'-P-C4' energy: -36.854 flat angles P-C4'-P energy: -33.202 tors. eta vs tors. theta energy: -40.316 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 181 Temperature: 0.950000 Total energy: -718.128684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.128684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.928684 (E_RNA) where: Base-Base interactions energy: -400.817 where: short stacking energy: -153.248 Base-Backbone interact. energy: 5.316 local terms energy: -198.428521 where: bonds (distance) C4'-P energy: -40.240 bonds (distance) P-C4' energy: -47.027 flat angles C4'-P-C4' energy: -34.347 flat angles P-C4'-P energy: -33.689 tors. eta vs tors. theta energy: -43.126 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 181 Temperature: 1.000000 Total energy: -713.941412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.941412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.741412 (E_RNA) where: Base-Base interactions energy: -396.856 where: short stacking energy: -145.697 Base-Backbone interact. energy: 5.477 local terms energy: -198.362070 where: bonds (distance) C4'-P energy: -39.222 bonds (distance) P-C4' energy: -47.685 flat angles C4'-P-C4' energy: -34.293 flat angles P-C4'-P energy: -33.413 tors. eta vs tors. theta energy: -43.749 Dist. restrs. and SS energy: -124.200 (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: 6 ===================================== Write number: 181 Temperature: 1.050000 Total energy: -713.275225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.275225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.075225 (E_RNA) where: Base-Base interactions energy: -396.232 where: short stacking energy: -152.709 Base-Backbone interact. energy: 5.318 local terms energy: -198.160662 where: bonds (distance) C4'-P energy: -39.947 bonds (distance) P-C4' energy: -47.664 flat angles C4'-P-C4' energy: -35.124 flat angles P-C4'-P energy: -32.735 tors. eta vs tors. theta energy: -42.691 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 181 Temperature: 1.100000 Total energy: -708.186813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.186813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.986813 (E_RNA) where: Base-Base interactions energy: -396.814 where: short stacking energy: -153.220 Base-Backbone interact. energy: 5.322 local terms energy: -192.494693 where: bonds (distance) C4'-P energy: -37.897 bonds (distance) P-C4' energy: -45.590 flat angles C4'-P-C4' energy: -34.090 flat angles P-C4'-P energy: -32.396 tors. eta vs tors. theta energy: -42.522 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 181 Temperature: 1.150000 Total energy: -706.602832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.602832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.402832 (E_RNA) where: Base-Base interactions energy: -389.706 where: short stacking energy: -150.803 Base-Backbone interact. energy: 4.897 local terms energy: -197.593844 where: bonds (distance) C4'-P energy: -37.914 bonds (distance) P-C4' energy: -47.713 flat angles C4'-P-C4' energy: -36.622 flat angles P-C4'-P energy: -33.913 tors. eta vs tors. theta energy: -41.432 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 181 Temperature: 1.200000 Total energy: -707.926265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.926265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.726265 (E_RNA) where: Base-Base interactions energy: -391.552 where: short stacking energy: -146.040 Base-Backbone interact. energy: 5.291 local terms energy: -197.465322 where: bonds (distance) C4'-P energy: -39.111 bonds (distance) P-C4' energy: -47.449 flat angles C4'-P-C4' energy: -35.420 flat angles P-C4'-P energy: -33.415 tors. eta vs tors. theta energy: -42.071 Dist. restrs. and SS energy: -124.200 (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: 4 ===================================== Write number: 181 Temperature: 1.250000 Total energy: -704.367779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.367779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.167779 (E_RNA) where: Base-Base interactions energy: -391.612 where: short stacking energy: -144.578 Base-Backbone interact. energy: 5.328 local terms energy: -193.883405 where: bonds (distance) C4'-P energy: -39.876 bonds (distance) P-C4' energy: -46.636 flat angles C4'-P-C4' energy: -35.062 flat angles P-C4'-P energy: -33.718 tors. eta vs tors. theta energy: -38.592 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 181 Temperature: 1.300000 Total energy: -703.293138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.293138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.093138 (E_RNA) where: Base-Base interactions energy: -391.246 where: short stacking energy: -144.553 Base-Backbone interact. energy: 5.365 local terms energy: -193.212195 where: bonds (distance) C4'-P energy: -37.521 bonds (distance) P-C4' energy: -45.078 flat angles C4'-P-C4' energy: -34.964 flat angles P-C4'-P energy: -32.088 tors. eta vs tors. theta energy: -43.561 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 181 Temperature: 1.350000 Total energy: -709.241981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.241981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.041981 (E_RNA) where: Base-Base interactions energy: -392.392 where: short stacking energy: -151.137 Base-Backbone interact. energy: 3.453 local terms energy: -196.103228 where: bonds (distance) C4'-P energy: -40.046 bonds (distance) P-C4' energy: -45.670 flat angles C4'-P-C4' energy: -33.659 flat angles P-C4'-P energy: -33.548 tors. eta vs tors. theta energy: -43.180 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 182 Temperature: 0.900000 Total energy: -716.949257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.949257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.749257 (E_RNA) where: Base-Base interactions energy: -396.972 where: short stacking energy: -153.201 Base-Backbone interact. energy: 3.052 local terms energy: -198.829156 where: bonds (distance) C4'-P energy: -39.475 bonds (distance) P-C4' energy: -46.061 flat angles C4'-P-C4' energy: -36.850 flat angles P-C4'-P energy: -34.216 tors. eta vs tors. theta energy: -42.227 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 182 Temperature: 0.950000 Total energy: -715.796009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.796009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.596009 (E_RNA) where: Base-Base interactions energy: -400.199 where: short stacking energy: -146.922 Base-Backbone interact. energy: 4.985 local terms energy: -196.381532 where: bonds (distance) C4'-P energy: -38.100 bonds (distance) P-C4' energy: -47.241 flat angles C4'-P-C4' energy: -35.265 flat angles P-C4'-P energy: -31.694 tors. eta vs tors. theta energy: -44.082 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 182 Temperature: 1.000000 Total energy: -712.773213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.773213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.573213 (E_RNA) where: Base-Base interactions energy: -395.274 where: short stacking energy: -150.331 Base-Backbone interact. energy: 5.301 local terms energy: -198.600258 where: bonds (distance) C4'-P energy: -40.141 bonds (distance) P-C4' energy: -47.027 flat angles C4'-P-C4' energy: -35.433 flat angles P-C4'-P energy: -32.787 tors. eta vs tors. theta energy: -43.213 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 182 Temperature: 1.050000 Total energy: -707.675703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.675703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.475703 (E_RNA) where: Base-Base interactions energy: -389.264 where: short stacking energy: -144.757 Base-Backbone interact. energy: 4.753 local terms energy: -198.964879 where: bonds (distance) C4'-P energy: -40.464 bonds (distance) P-C4' energy: -46.551 flat angles C4'-P-C4' energy: -36.039 flat angles P-C4'-P energy: -33.999 tors. eta vs tors. theta energy: -41.913 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 182 Temperature: 1.100000 Total energy: -701.718246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.718246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.518246 (E_RNA) where: Base-Base interactions energy: -395.162 where: short stacking energy: -139.955 Base-Backbone interact. energy: 4.900 local terms energy: -187.256495 where: bonds (distance) C4'-P energy: -39.930 bonds (distance) P-C4' energy: -45.209 flat angles C4'-P-C4' energy: -33.731 flat angles P-C4'-P energy: -30.507 tors. eta vs tors. theta energy: -37.879 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 182 Temperature: 1.150000 Total energy: -703.864386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.864386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.664386 (E_RNA) where: Base-Base interactions energy: -394.574 where: short stacking energy: -149.606 Base-Backbone interact. energy: 5.281 local terms energy: -190.371335 where: bonds (distance) C4'-P energy: -39.938 bonds (distance) P-C4' energy: -46.207 flat angles C4'-P-C4' energy: -34.776 flat angles P-C4'-P energy: -26.172 tors. eta vs tors. theta energy: -43.278 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 182 Temperature: 1.200000 Total energy: -704.788290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.788290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.588290 (E_RNA) where: Base-Base interactions energy: -394.409 where: short stacking energy: -152.732 Base-Backbone interact. energy: 6.036 local terms energy: -192.215700 where: bonds (distance) C4'-P energy: -38.502 bonds (distance) P-C4' energy: -46.378 flat angles C4'-P-C4' energy: -33.792 flat angles P-C4'-P energy: -33.407 tors. eta vs tors. theta energy: -40.137 Dist. restrs. and SS energy: -124.200 (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: 182 Temperature: 1.250000 Total energy: -706.395997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.395997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.195997 (E_RNA) where: Base-Base interactions energy: -392.787 where: short stacking energy: -145.090 Base-Backbone interact. energy: 5.202 local terms energy: -194.611386 where: bonds (distance) C4'-P energy: -35.524 bonds (distance) P-C4' energy: -46.572 flat angles C4'-P-C4' energy: -36.689 flat angles P-C4'-P energy: -33.214 tors. eta vs tors. theta energy: -42.611 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 182 Temperature: 1.300000 Total energy: -697.794118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.794118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.594118 (E_RNA) where: Base-Base interactions energy: -388.433 where: short stacking energy: -147.224 Base-Backbone interact. energy: 5.274 local terms energy: -190.434715 where: bonds (distance) C4'-P energy: -37.082 bonds (distance) P-C4' energy: -44.382 flat angles C4'-P-C4' energy: -35.702 flat angles P-C4'-P energy: -31.773 tors. eta vs tors. theta energy: -41.496 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 182 Temperature: 1.350000 Total energy: -705.263792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.263792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.063792 (E_RNA) where: Base-Base interactions energy: -390.191 where: short stacking energy: -145.023 Base-Backbone interact. energy: 4.478 local terms energy: -195.350909 where: bonds (distance) C4'-P energy: -40.046 bonds (distance) P-C4' energy: -47.918 flat angles C4'-P-C4' energy: -35.914 flat angles P-C4'-P energy: -30.294 tors. eta vs tors. theta energy: -41.179 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 183 Temperature: 0.900000 Total energy: -718.683781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.683781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.483781 (E_RNA) where: Base-Base interactions energy: -401.164 where: short stacking energy: -155.251 Base-Backbone interact. energy: 5.299 local terms energy: -198.619169 where: bonds (distance) C4'-P energy: -39.583 bonds (distance) P-C4' energy: -46.980 flat angles C4'-P-C4' energy: -35.083 flat angles P-C4'-P energy: -33.897 tors. eta vs tors. theta energy: -43.076 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 183 Temperature: 0.950000 Total energy: -720.250127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.250127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.050127 (E_RNA) where: Base-Base interactions energy: -405.795 where: short stacking energy: -146.394 Base-Backbone interact. energy: 5.214 local terms energy: -195.468866 where: bonds (distance) C4'-P energy: -38.953 bonds (distance) P-C4' energy: -47.256 flat angles C4'-P-C4' energy: -34.814 flat angles P-C4'-P energy: -31.619 tors. eta vs tors. theta energy: -42.827 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 183 Temperature: 1.000000 Total energy: -716.661417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.661417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.461417 (E_RNA) where: Base-Base interactions energy: -401.643 where: short stacking energy: -152.482 Base-Backbone interact. energy: 6.029 local terms energy: -196.847292 where: bonds (distance) C4'-P energy: -39.521 bonds (distance) P-C4' energy: -48.179 flat angles C4'-P-C4' energy: -34.881 flat angles P-C4'-P energy: -34.181 tors. eta vs tors. theta energy: -40.085 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 183 Temperature: 1.050000 Total energy: -710.165144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.165144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.965144 (E_RNA) where: Base-Base interactions energy: -390.542 where: short stacking energy: -151.536 Base-Backbone interact. energy: 5.200 local terms energy: -200.623041 where: bonds (distance) C4'-P energy: -39.583 bonds (distance) P-C4' energy: -47.717 flat angles C4'-P-C4' energy: -36.269 flat angles P-C4'-P energy: -34.510 tors. eta vs tors. theta energy: -42.545 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 183 Temperature: 1.100000 Total energy: -711.811763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.811763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.611763 (E_RNA) where: Base-Base interactions energy: -394.017 where: short stacking energy: -149.237 Base-Backbone interact. energy: 5.364 local terms energy: -198.958995 where: bonds (distance) C4'-P energy: -40.116 bonds (distance) P-C4' energy: -47.918 flat angles C4'-P-C4' energy: -34.364 flat angles P-C4'-P energy: -33.911 tors. eta vs tors. theta energy: -42.649 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 183 Temperature: 1.150000 Total energy: -714.417004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.417004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.217004 (E_RNA) where: Base-Base interactions energy: -396.513 where: short stacking energy: -153.855 Base-Backbone interact. energy: 5.156 local terms energy: -198.860019 where: bonds (distance) C4'-P energy: -38.394 bonds (distance) P-C4' energy: -47.915 flat angles C4'-P-C4' energy: -34.262 flat angles P-C4'-P energy: -34.936 tors. eta vs tors. theta energy: -43.353 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 183 Temperature: 1.200000 Total energy: -707.094446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.094446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.894446 (E_RNA) where: Base-Base interactions energy: -393.208 where: short stacking energy: -149.317 Base-Backbone interact. energy: 6.860 local terms energy: -196.546301 where: bonds (distance) C4'-P energy: -39.831 bonds (distance) P-C4' energy: -46.614 flat angles C4'-P-C4' energy: -35.017 flat angles P-C4'-P energy: -33.572 tors. eta vs tors. theta energy: -41.512 Dist. restrs. and SS energy: -124.200 (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: 5 ===================================== Write number: 183 Temperature: 1.250000 Total energy: -701.819362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.819362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.619362 (E_RNA) where: Base-Base interactions energy: -391.171 where: short stacking energy: -145.908 Base-Backbone interact. energy: 5.297 local terms energy: -191.744735 where: bonds (distance) C4'-P energy: -39.306 bonds (distance) P-C4' energy: -47.915 flat angles C4'-P-C4' energy: -35.749 flat angles P-C4'-P energy: -29.742 tors. eta vs tors. theta energy: -39.034 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 183 Temperature: 1.300000 Total energy: -707.188058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.188058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.988058 (E_RNA) where: Base-Base interactions energy: -388.984 where: short stacking energy: -150.184 Base-Backbone interact. energy: 5.053 local terms energy: -199.057561 where: bonds (distance) C4'-P energy: -39.023 bonds (distance) P-C4' energy: -45.921 flat angles C4'-P-C4' energy: -36.230 flat angles P-C4'-P energy: -34.160 tors. eta vs tors. theta energy: -43.723 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 183 Temperature: 1.350000 Total energy: -708.261642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.261642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.061642 (E_RNA) where: Base-Base interactions energy: -395.474 where: short stacking energy: -146.255 Base-Backbone interact. energy: 5.161 local terms energy: -193.749306 where: bonds (distance) C4'-P energy: -38.217 bonds (distance) P-C4' energy: -47.030 flat angles C4'-P-C4' energy: -33.574 flat angles P-C4'-P energy: -33.062 tors. eta vs tors. theta energy: -41.866 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 184 Temperature: 0.900000 Total energy: -717.959713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.959713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.759713 (E_RNA) where: Base-Base interactions energy: -399.912 where: short stacking energy: -155.762 Base-Backbone interact. energy: 5.327 local terms energy: -199.173981 where: bonds (distance) C4'-P energy: -40.063 bonds (distance) P-C4' energy: -47.921 flat angles C4'-P-C4' energy: -36.385 flat angles P-C4'-P energy: -32.025 tors. eta vs tors. theta energy: -42.780 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 184 Temperature: 0.950000 Total energy: -715.321113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.321113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.121113 (E_RNA) where: Base-Base interactions energy: -399.460 where: short stacking energy: -149.445 Base-Backbone interact. energy: 4.742 local terms energy: -196.403994 where: bonds (distance) C4'-P energy: -38.402 bonds (distance) P-C4' energy: -47.489 flat angles C4'-P-C4' energy: -35.563 flat angles P-C4'-P energy: -30.432 tors. eta vs tors. theta energy: -44.518 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 184 Temperature: 1.000000 Total energy: -710.337919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.337919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.137919 (E_RNA) where: Base-Base interactions energy: -398.658 where: short stacking energy: -140.754 Base-Backbone interact. energy: 5.362 local terms energy: -192.842272 where: bonds (distance) C4'-P energy: -37.985 bonds (distance) P-C4' energy: -46.174 flat angles C4'-P-C4' energy: -34.225 flat angles P-C4'-P energy: -33.781 tors. eta vs tors. theta energy: -40.677 Dist. restrs. and SS energy: -124.200 (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: 7 ===================================== Write number: 184 Temperature: 1.050000 Total energy: -712.827579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.827579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.627579 (E_RNA) where: Base-Base interactions energy: -396.660 where: short stacking energy: -155.335 Base-Backbone interact. energy: 4.617 local terms energy: -196.584557 where: bonds (distance) C4'-P energy: -38.075 bonds (distance) P-C4' energy: -47.689 flat angles C4'-P-C4' energy: -34.079 flat angles P-C4'-P energy: -32.441 tors. eta vs tors. theta energy: -44.301 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 184 Temperature: 1.100000 Total energy: -710.500925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.500925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.300925 (E_RNA) where: Base-Base interactions energy: -394.666 where: short stacking energy: -153.447 Base-Backbone interact. energy: 5.405 local terms energy: -197.039371 where: bonds (distance) C4'-P energy: -39.147 bonds (distance) P-C4' energy: -46.102 flat angles C4'-P-C4' energy: -35.282 flat angles P-C4'-P energy: -33.229 tors. eta vs tors. theta energy: -43.278 Dist. restrs. and SS energy: -124.200 (S_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: -706.508014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.508014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.308014 (E_RNA) where: Base-Base interactions energy: -395.393 where: short stacking energy: -149.614 Base-Backbone interact. energy: 5.461 local terms energy: -192.376255 where: bonds (distance) C4'-P energy: -37.682 bonds (distance) P-C4' energy: -47.400 flat angles C4'-P-C4' energy: -35.140 flat angles P-C4'-P energy: -32.279 tors. eta vs tors. theta energy: -39.875 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 184 Temperature: 1.200000 Total energy: -702.484552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.484552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.284552 (E_RNA) where: Base-Base interactions energy: -387.689 where: short stacking energy: -150.241 Base-Backbone interact. energy: 5.432 local terms energy: -196.028037 where: bonds (distance) C4'-P energy: -39.268 bonds (distance) P-C4' energy: -48.182 flat angles C4'-P-C4' energy: -36.439 flat angles P-C4'-P energy: -33.619 tors. eta vs tors. theta energy: -38.520 Dist. restrs. and SS energy: -124.200 (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: 1 ===================================== Write number: 184 Temperature: 1.250000 Total energy: -706.113926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.113926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.913926 (E_RNA) where: Base-Base interactions energy: -390.246 where: short stacking energy: -146.849 Base-Backbone interact. energy: 5.419 local terms energy: -197.086645 where: bonds (distance) C4'-P energy: -39.992 bonds (distance) P-C4' energy: -46.643 flat angles C4'-P-C4' energy: -34.504 flat angles P-C4'-P energy: -34.760 tors. eta vs tors. theta energy: -41.188 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 184 Temperature: 1.300000 Total energy: -710.904679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.904679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.704679 (E_RNA) where: Base-Base interactions energy: -393.404 where: short stacking energy: -151.911 Base-Backbone interact. energy: 6.044 local terms energy: -199.344608 where: bonds (distance) C4'-P energy: -39.487 bonds (distance) P-C4' energy: -47.682 flat angles C4'-P-C4' energy: -36.763 flat angles P-C4'-P energy: -33.867 tors. eta vs tors. theta energy: -41.545 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 184 Temperature: 1.350000 Total energy: -697.070446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.070446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.870446 (E_RNA) where: Base-Base interactions energy: -385.346 where: short stacking energy: -147.995 Base-Backbone interact. energy: 5.800 local terms energy: -193.324333 where: bonds (distance) C4'-P energy: -37.513 bonds (distance) P-C4' energy: -48.179 flat angles C4'-P-C4' energy: -34.596 flat angles P-C4'-P energy: -33.296 tors. eta vs tors. theta energy: -39.740 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 185 Temperature: 0.900000 Total energy: -714.973828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.973828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.773828 (E_RNA) where: Base-Base interactions energy: -395.570 where: short stacking energy: -154.345 Base-Backbone interact. energy: 3.992 local terms energy: -199.195450 where: bonds (distance) C4'-P energy: -39.947 bonds (distance) P-C4' energy: -47.238 flat angles C4'-P-C4' energy: -35.635 flat angles P-C4'-P energy: -33.908 tors. eta vs tors. theta energy: -42.468 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 185 Temperature: 0.950000 Total energy: -718.457541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.457541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.257541 (E_RNA) where: Base-Base interactions energy: -399.767 where: short stacking energy: -146.782 Base-Backbone interact. energy: 5.156 local terms energy: -199.646435 where: bonds (distance) C4'-P energy: -40.054 bonds (distance) P-C4' energy: -47.489 flat angles C4'-P-C4' energy: -35.320 flat angles P-C4'-P energy: -34.542 tors. eta vs tors. theta energy: -42.242 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 185 Temperature: 1.000000 Total energy: -712.961701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.961701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.761701 (E_RNA) where: Base-Base interactions energy: -397.236 where: short stacking energy: -155.031 Base-Backbone interact. energy: 5.221 local terms energy: -196.746833 where: bonds (distance) C4'-P energy: -38.258 bonds (distance) P-C4' energy: -47.689 flat angles C4'-P-C4' energy: -36.771 flat angles P-C4'-P energy: -31.832 tors. eta vs tors. theta energy: -42.197 Dist. restrs. and SS energy: -124.200 (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: 4 ===================================== Write number: 185 Temperature: 1.050000 Total energy: -713.488120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.488120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.288120 (E_RNA) where: Base-Base interactions energy: -395.875 where: short stacking energy: -151.815 Base-Backbone interact. energy: 5.239 local terms energy: -198.652421 where: bonds (distance) C4'-P energy: -39.947 bonds (distance) P-C4' energy: -47.220 flat angles C4'-P-C4' energy: -35.035 flat angles P-C4'-P energy: -33.376 tors. eta vs tors. theta energy: -43.076 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 185 Temperature: 1.100000 Total energy: -710.956229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.956229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.756229 (E_RNA) where: Base-Base interactions energy: -395.014 where: short stacking energy: -147.881 Base-Backbone interact. energy: 5.378 local terms energy: -197.120245 where: bonds (distance) C4'-P energy: -39.839 bonds (distance) P-C4' energy: -47.685 flat angles C4'-P-C4' energy: -34.490 flat angles P-C4'-P energy: -33.683 tors. eta vs tors. theta energy: -41.422 Dist. restrs. and SS energy: -124.200 (S_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: 185 Temperature: 1.150000 Total energy: -716.732058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.732058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.532058 (E_RNA) where: Base-Base interactions energy: -401.032 where: short stacking energy: -156.201 Base-Backbone interact. energy: 5.311 local terms energy: -196.811055 where: bonds (distance) C4'-P energy: -39.451 bonds (distance) P-C4' energy: -46.869 flat angles C4'-P-C4' energy: -34.819 flat angles P-C4'-P energy: -32.816 tors. eta vs tors. theta energy: -42.856 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 185 Temperature: 1.200000 Total energy: -705.723710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.723710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.523710 (E_RNA) where: Base-Base interactions energy: -392.238 where: short stacking energy: -151.398 Base-Backbone interact. energy: 7.892 local terms energy: -197.177896 where: bonds (distance) C4'-P energy: -39.475 bonds (distance) P-C4' energy: -46.125 flat angles C4'-P-C4' energy: -35.573 flat angles P-C4'-P energy: -32.684 tors. eta vs tors. theta energy: -43.321 Dist. restrs. and SS energy: -124.200 (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: 3 ===================================== Write number: 185 Temperature: 1.250000 Total energy: -708.254923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.254923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.054923 (E_RNA) where: Base-Base interactions energy: -390.831 where: short stacking energy: -153.059 Base-Backbone interact. energy: 5.303 local terms energy: -198.526665 where: bonds (distance) C4'-P energy: -39.876 bonds (distance) P-C4' energy: -47.477 flat angles C4'-P-C4' energy: -34.670 flat angles P-C4'-P energy: -33.287 tors. eta vs tors. theta energy: -43.216 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 185 Temperature: 1.300000 Total energy: -699.760140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.760140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.560140 (E_RNA) where: Base-Base interactions energy: -386.373 where: short stacking energy: -144.962 Base-Backbone interact. energy: 4.617 local terms energy: -193.804067 where: bonds (distance) C4'-P energy: -39.521 bonds (distance) P-C4' energy: -48.179 flat angles C4'-P-C4' energy: -34.486 flat angles P-C4'-P energy: -32.352 tors. eta vs tors. theta energy: -39.266 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 185 Temperature: 1.350000 Total energy: -704.255740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.255740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.055740 (E_RNA) where: Base-Base interactions energy: -388.723 where: short stacking energy: -142.857 Base-Backbone interact. energy: 5.223 local terms energy: -196.555750 where: bonds (distance) C4'-P energy: -40.348 bonds (distance) P-C4' energy: -47.918 flat angles C4'-P-C4' energy: -36.008 flat angles P-C4'-P energy: -31.690 tors. eta vs tors. theta energy: -40.592 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 186 Temperature: 0.900000 Total energy: -710.306268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.306268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.106268 (E_RNA) where: Base-Base interactions energy: -395.155 where: short stacking energy: -152.200 Base-Backbone interact. energy: 5.396 local terms energy: -196.347343 where: bonds (distance) C4'-P energy: -39.947 bonds (distance) P-C4' energy: -47.456 flat angles C4'-P-C4' energy: -35.334 flat angles P-C4'-P energy: -32.987 tors. eta vs tors. theta energy: -40.623 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 186 Temperature: 0.950000 Total energy: -712.569470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.569470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.369470 (E_RNA) where: Base-Base interactions energy: -405.771 where: short stacking energy: -146.230 Base-Backbone interact. energy: 7.551 local terms energy: -190.149993 where: bonds (distance) C4'-P energy: -35.844 bonds (distance) P-C4' energy: -47.238 flat angles C4'-P-C4' energy: -36.728 flat angles P-C4'-P energy: -31.151 tors. eta vs tors. theta energy: -39.189 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 186 Temperature: 1.000000 Total energy: -715.101020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.101020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.901020 (E_RNA) where: Base-Base interactions energy: -398.796 where: short stacking energy: -156.378 Base-Backbone interact. energy: 5.435 local terms energy: -197.540613 where: bonds (distance) C4'-P energy: -39.637 bonds (distance) P-C4' energy: -47.689 flat angles C4'-P-C4' energy: -34.225 flat angles P-C4'-P energy: -32.777 tors. eta vs tors. theta energy: -43.213 Dist. restrs. and SS energy: -124.200 (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: 6 ===================================== Write number: 186 Temperature: 1.050000 Total energy: -710.420099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.420099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.220099 (E_RNA) where: Base-Base interactions energy: -393.557 where: short stacking energy: -152.107 Base-Backbone interact. energy: 5.348 local terms energy: -198.010907 where: bonds (distance) C4'-P energy: -40.257 bonds (distance) P-C4' energy: -47.492 flat angles C4'-P-C4' energy: -34.221 flat angles P-C4'-P energy: -33.243 tors. eta vs tors. theta energy: -42.798 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 186 Temperature: 1.100000 Total energy: -712.684850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.684850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.484850 (E_RNA) where: Base-Base interactions energy: -396.830 where: short stacking energy: -150.799 Base-Backbone interact. energy: 5.382 local terms energy: -197.036526 where: bonds (distance) C4'-P energy: -38.083 bonds (distance) P-C4' energy: -46.378 flat angles C4'-P-C4' energy: -36.131 flat angles P-C4'-P energy: -33.714 tors. eta vs tors. theta energy: -42.731 Dist. restrs. and SS energy: -124.200 (S_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: 186 Temperature: 1.150000 Total energy: -710.147559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.147559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.947559 (E_RNA) where: Base-Base interactions energy: -392.028 where: short stacking energy: -150.413 Base-Backbone interact. energy: 5.395 local terms energy: -199.314834 where: bonds (distance) C4'-P energy: -39.106 bonds (distance) P-C4' energy: -47.915 flat angles C4'-P-C4' energy: -36.728 flat angles P-C4'-P energy: -32.416 tors. eta vs tors. theta energy: -43.150 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 186 Temperature: 1.200000 Total energy: -702.222070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.222070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.022070 (E_RNA) where: Base-Base interactions energy: -390.286 where: short stacking energy: -146.560 Base-Backbone interact. energy: 5.437 local terms energy: -193.173186 where: bonds (distance) C4'-P energy: -39.645 bonds (distance) P-C4' energy: -47.452 flat angles C4'-P-C4' energy: -34.519 flat angles P-C4'-P energy: -29.536 tors. eta vs tors. theta energy: -42.021 Dist. restrs. and SS energy: -124.200 (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: 3 ===================================== Write number: 186 Temperature: 1.250000 Total energy: -701.159515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.159515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.959515 (E_RNA) where: Base-Base interactions energy: -391.440 where: short stacking energy: -147.144 Base-Backbone interact. energy: 5.298 local terms energy: -190.817809 where: bonds (distance) C4'-P energy: -40.232 bonds (distance) P-C4' energy: -46.998 flat angles C4'-P-C4' energy: -34.692 flat angles P-C4'-P energy: -29.969 tors. eta vs tors. theta energy: -38.927 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 186 Temperature: 1.300000 Total energy: -696.829428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.829428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.629428 (E_RNA) where: Base-Base interactions energy: -385.935 where: short stacking energy: -147.210 Base-Backbone interact. energy: 4.427 local terms energy: -191.121349 where: bonds (distance) C4'-P energy: -38.572 bonds (distance) P-C4' energy: -44.658 flat angles C4'-P-C4' energy: -34.659 flat angles P-C4'-P energy: -34.195 tors. eta vs tors. theta energy: -39.037 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 186 Temperature: 1.350000 Total energy: -700.664440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.664440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.464440 (E_RNA) where: Base-Base interactions energy: -388.694 where: short stacking energy: -139.791 Base-Backbone interact. energy: 5.385 local terms energy: -193.154833 where: bonds (distance) C4'-P energy: -38.403 bonds (distance) P-C4' energy: -47.682 flat angles C4'-P-C4' energy: -35.102 flat angles P-C4'-P energy: -32.146 tors. eta vs tors. theta energy: -39.821 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 187 Temperature: 0.900000 Total energy: -717.465248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.465248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.265248 (E_RNA) where: Base-Base interactions energy: -398.627 where: short stacking energy: -155.580 Base-Backbone interact. energy: 5.305 local terms energy: -199.942989 where: bonds (distance) C4'-P energy: -39.893 bonds (distance) P-C4' energy: -47.256 flat angles C4'-P-C4' energy: -35.865 flat angles P-C4'-P energy: -33.898 tors. eta vs tors. theta energy: -43.031 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 187 Temperature: 0.950000 Total energy: -722.883460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.883460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.683460 (E_RNA) where: Base-Base interactions energy: -407.880 where: short stacking energy: -149.658 Base-Backbone interact. energy: 5.212 local terms energy: -196.015584 where: bonds (distance) C4'-P energy: -39.074 bonds (distance) P-C4' energy: -47.689 flat angles C4'-P-C4' energy: -33.187 flat angles P-C4'-P energy: -33.812 tors. eta vs tors. theta energy: -42.254 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 187 Temperature: 1.000000 Total energy: -718.504463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.504463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.304463 (E_RNA) where: Base-Base interactions energy: -405.920 where: short stacking energy: -148.792 Base-Backbone interact. energy: 5.345 local terms energy: -193.729803 where: bonds (distance) C4'-P energy: -38.543 bonds (distance) P-C4' energy: -45.667 flat angles C4'-P-C4' energy: -34.683 flat angles P-C4'-P energy: -33.819 tors. eta vs tors. theta energy: -41.019 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 187 Temperature: 1.050000 Total energy: -714.237479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.237479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.037479 (E_RNA) where: Base-Base interactions energy: -398.769 where: short stacking energy: -151.828 Base-Backbone interact. energy: 5.565 local terms energy: -196.833241 where: bonds (distance) C4'-P energy: -38.751 bonds (distance) P-C4' energy: -48.182 flat angles C4'-P-C4' energy: -34.031 flat angles P-C4'-P energy: -31.703 tors. eta vs tors. theta energy: -44.166 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 187 Temperature: 1.100000 Total energy: -714.667246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.667246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.467246 (E_RNA) where: Base-Base interactions energy: -396.005 where: short stacking energy: -153.959 Base-Backbone interact. energy: 4.960 local terms energy: -199.422250 where: bonds (distance) C4'-P energy: -39.309 bonds (distance) P-C4' energy: -47.492 flat angles C4'-P-C4' energy: -35.632 flat angles P-C4'-P energy: -33.828 tors. eta vs tors. theta energy: -43.161 Dist. restrs. and SS energy: -124.200 (S_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: 187 Temperature: 1.150000 Total energy: -710.816125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.816125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.616125 (E_RNA) where: Base-Base interactions energy: -396.374 where: short stacking energy: -153.149 Base-Backbone interact. energy: 4.585 local terms energy: -194.826868 where: bonds (distance) C4'-P energy: -39.823 bonds (distance) P-C4' energy: -47.164 flat angles C4'-P-C4' energy: -34.533 flat angles P-C4'-P energy: -30.718 tors. eta vs tors. theta energy: -42.589 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 187 Temperature: 1.200000 Total energy: -704.442106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.442106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.242106 (E_RNA) where: Base-Base interactions energy: -386.260 where: short stacking energy: -147.139 Base-Backbone interact. energy: 4.716 local terms energy: -198.697655 where: bonds (distance) C4'-P energy: -39.487 bonds (distance) P-C4' energy: -47.492 flat angles C4'-P-C4' energy: -36.126 flat angles P-C4'-P energy: -33.364 tors. eta vs tors. theta energy: -42.228 Dist. restrs. and SS energy: -124.200 (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: 1 ===================================== Write number: 187 Temperature: 1.250000 Total energy: -705.414869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.414869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.214869 (E_RNA) where: Base-Base interactions energy: -392.278 where: short stacking energy: -145.098 Base-Backbone interact. energy: 5.095 local terms energy: -194.032129 where: bonds (distance) C4'-P energy: -38.758 bonds (distance) P-C4' energy: -47.943 flat angles C4'-P-C4' energy: -36.207 flat angles P-C4'-P energy: -31.244 tors. eta vs tors. theta energy: -39.881 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 187 Temperature: 1.300000 Total energy: -708.013913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.013913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.813913 (E_RNA) where: Base-Base interactions energy: -391.277 where: short stacking energy: -153.128 Base-Backbone interact. energy: 3.987 local terms energy: -196.523403 where: bonds (distance) C4'-P energy: -38.880 bonds (distance) P-C4' energy: -47.496 flat angles C4'-P-C4' energy: -35.451 flat angles P-C4'-P energy: -31.872 tors. eta vs tors. theta energy: -42.825 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 187 Temperature: 1.350000 Total energy: -708.921445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.921445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.721445 (E_RNA) where: Base-Base interactions energy: -393.080 where: short stacking energy: -152.394 Base-Backbone interact. energy: 5.333 local terms energy: -196.974551 where: bonds (distance) C4'-P energy: -40.356 bonds (distance) P-C4' energy: -47.685 flat angles C4'-P-C4' energy: -35.155 flat angles P-C4'-P energy: -32.301 tors. eta vs tors. theta energy: -41.477 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 188 Temperature: 0.900000 Total energy: -724.030472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.030472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.830472 (E_RNA) where: Base-Base interactions energy: -406.399 where: short stacking energy: -148.449 Base-Backbone interact. energy: 5.201 local terms energy: -198.633097 where: bonds (distance) C4'-P energy: -39.106 bonds (distance) P-C4' energy: -47.502 flat angles C4'-P-C4' energy: -36.731 flat angles P-C4'-P energy: -33.987 tors. eta vs tors. theta energy: -41.306 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 188 Temperature: 0.950000 Total energy: -715.540785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.540785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.340785 (E_RNA) where: Base-Base interactions energy: -399.238 where: short stacking energy: -152.762 Base-Backbone interact. energy: 5.301 local terms energy: -197.403996 where: bonds (distance) C4'-P energy: -39.583 bonds (distance) P-C4' energy: -47.689 flat angles C4'-P-C4' energy: -35.882 flat angles P-C4'-P energy: -32.625 tors. eta vs tors. theta energy: -41.627 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 188 Temperature: 1.000000 Total energy: -720.270542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.270542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.070542 (E_RNA) where: Base-Base interactions energy: -404.932 where: short stacking energy: -149.527 Base-Backbone interact. energy: 5.272 local terms energy: -196.410528 where: bonds (distance) C4'-P energy: -38.837 bonds (distance) P-C4' energy: -47.943 flat angles C4'-P-C4' energy: -35.454 flat angles P-C4'-P energy: -34.336 tors. eta vs tors. theta energy: -39.841 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 188 Temperature: 1.050000 Total energy: -713.451291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.451291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.251291 (E_RNA) where: Base-Base interactions energy: -398.344 where: short stacking energy: -148.689 Base-Backbone interact. energy: 5.428 local terms energy: -196.335387 where: bonds (distance) C4'-P energy: -38.578 bonds (distance) P-C4' energy: -47.685 flat angles C4'-P-C4' energy: -32.328 flat angles P-C4'-P energy: -33.393 tors. eta vs tors. theta energy: -44.351 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 188 Temperature: 1.100000 Total energy: -713.384441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.384441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.184441 (E_RNA) where: Base-Base interactions energy: -394.365 where: short stacking energy: -154.648 Base-Backbone interact. energy: 5.126 local terms energy: -199.945530 where: bonds (distance) C4'-P energy: -39.752 bonds (distance) P-C4' energy: -47.692 flat angles C4'-P-C4' energy: -35.719 flat angles P-C4'-P energy: -34.163 tors. eta vs tors. theta energy: -42.619 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 188 Temperature: 1.150000 Total energy: -711.183349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.183349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.983349 (E_RNA) where: Base-Base interactions energy: -397.910 where: short stacking energy: -152.861 Base-Backbone interact. energy: 5.451 local terms energy: -194.523738 where: bonds (distance) C4'-P energy: -39.760 bonds (distance) P-C4' energy: -47.023 flat angles C4'-P-C4' energy: -33.279 flat angles P-C4'-P energy: -31.250 tors. eta vs tors. theta energy: -43.211 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 188 Temperature: 1.200000 Total energy: -707.194904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.194904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.994904 (E_RNA) where: Base-Base interactions energy: -394.875 where: short stacking energy: -144.292 Base-Backbone interact. energy: 5.132 local terms energy: -193.252475 where: bonds (distance) C4'-P energy: -39.251 bonds (distance) P-C4' energy: -46.452 flat angles C4'-P-C4' energy: -35.330 flat angles P-C4'-P energy: -32.430 tors. eta vs tors. theta energy: -39.789 Dist. restrs. and SS energy: -124.200 (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: 188 Temperature: 1.250000 Total energy: -706.773468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.773468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.573468 (E_RNA) where: Base-Base interactions energy: -393.213 where: short stacking energy: -143.760 Base-Backbone interact. energy: 5.306 local terms energy: -194.665931 where: bonds (distance) C4'-P energy: -37.923 bonds (distance) P-C4' energy: -47.506 flat angles C4'-P-C4' energy: -34.205 flat angles P-C4'-P energy: -33.614 tors. eta vs tors. theta energy: -41.418 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 188 Temperature: 1.300000 Total energy: -706.121792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.121792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.921792 (E_RNA) where: Base-Base interactions energy: -390.943 where: short stacking energy: -145.496 Base-Backbone interact. energy: 5.340 local terms energy: -196.318724 where: bonds (distance) C4'-P energy: -38.899 bonds (distance) P-C4' energy: -47.943 flat angles C4'-P-C4' energy: -34.546 flat angles P-C4'-P energy: -32.922 tors. eta vs tors. theta energy: -42.009 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 188 Temperature: 1.350000 Total energy: -699.998583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.998583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.798583 (E_RNA) where: Base-Base interactions energy: -387.066 where: short stacking energy: -150.213 Base-Backbone interact. energy: 3.901 local terms energy: -192.633374 where: bonds (distance) C4'-P energy: -40.365 bonds (distance) P-C4' energy: -47.682 flat angles C4'-P-C4' energy: -33.063 flat angles P-C4'-P energy: -31.524 tors. eta vs tors. theta energy: -40.001 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 189 Temperature: 0.900000 Total energy: -719.367599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.367599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.167599 (E_RNA) where: Base-Base interactions energy: -400.576 where: short stacking energy: -144.849 Base-Backbone interact. energy: 5.199 local terms energy: -199.791390 where: bonds (distance) C4'-P energy: -40.063 bonds (distance) P-C4' energy: -47.921 flat angles C4'-P-C4' energy: -35.709 flat angles P-C4'-P energy: -34.901 tors. eta vs tors. theta energy: -41.198 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 189 Temperature: 0.950000 Total energy: -723.866019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.866019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.666019 (E_RNA) where: Base-Base interactions energy: -404.962 where: short stacking energy: -148.573 Base-Backbone interact. energy: 5.124 local terms energy: -199.827439 where: bonds (distance) C4'-P energy: -39.744 bonds (distance) P-C4' energy: -48.182 flat angles C4'-P-C4' energy: -35.935 flat angles P-C4'-P energy: -34.390 tors. eta vs tors. theta energy: -41.576 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 189 Temperature: 1.000000 Total energy: -717.147008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.147008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.947008 (E_RNA) where: Base-Base interactions energy: -399.639 where: short stacking energy: -153.208 Base-Backbone interact. energy: 5.280 local terms energy: -198.587953 where: bonds (distance) C4'-P energy: -39.885 bonds (distance) P-C4' energy: -47.660 flat angles C4'-P-C4' energy: -36.567 flat angles P-C4'-P energy: -32.408 tors. eta vs tors. theta energy: -42.068 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 189 Temperature: 1.050000 Total energy: -712.862304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.862304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.662304 (E_RNA) where: Base-Base interactions energy: -393.798 where: short stacking energy: -142.104 Base-Backbone interact. energy: 5.434 local terms energy: -200.298315 where: bonds (distance) C4'-P energy: -40.162 bonds (distance) P-C4' energy: -47.939 flat angles C4'-P-C4' energy: -35.380 flat angles P-C4'-P energy: -34.882 tors. eta vs tors. theta energy: -41.935 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 189 Temperature: 1.100000 Total energy: -710.119706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.119706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.919706 (E_RNA) where: Base-Base interactions energy: -393.137 where: short stacking energy: -149.072 Base-Backbone interact. energy: 5.031 local terms energy: -197.813110 where: bonds (distance) C4'-P energy: -38.697 bonds (distance) P-C4' energy: -47.449 flat angles C4'-P-C4' energy: -35.077 flat angles P-C4'-P energy: -33.830 tors. eta vs tors. theta energy: -42.760 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. 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: -714.662617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.662617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.462617 (E_RNA) where: Base-Base interactions energy: -396.886 where: short stacking energy: -154.722 Base-Backbone interact. energy: 5.225 local terms energy: -198.800741 where: bonds (distance) C4'-P energy: -39.794 bonds (distance) P-C4' energy: -47.397 flat angles C4'-P-C4' energy: -36.728 flat angles P-C4'-P energy: -33.083 tors. eta vs tors. theta energy: -41.800 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 189 Temperature: 1.200000 Total energy: -706.427124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.427124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.227124 (E_RNA) where: Base-Base interactions energy: -388.418 where: short stacking energy: -152.547 Base-Backbone interact. energy: 3.911 local terms energy: -197.720653 where: bonds (distance) C4'-P energy: -39.938 bonds (distance) P-C4' energy: -44.950 flat angles C4'-P-C4' energy: -34.782 flat angles P-C4'-P energy: -34.701 tors. eta vs tors. theta energy: -43.349 Dist. restrs. and SS energy: -124.200 (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: 189 Temperature: 1.250000 Total energy: -708.645917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.645917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.445917 (E_RNA) where: Base-Base interactions energy: -393.132 where: short stacking energy: -149.725 Base-Backbone interact. energy: 5.475 local terms energy: -196.788756 where: bonds (distance) C4'-P energy: -38.989 bonds (distance) P-C4' energy: -46.136 flat angles C4'-P-C4' energy: -35.226 flat angles P-C4'-P energy: -34.449 tors. eta vs tors. theta energy: -41.987 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 189 Temperature: 1.300000 Total energy: -703.366896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.366896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.166896 (E_RNA) where: Base-Base interactions energy: -387.256 where: short stacking energy: -148.047 Base-Backbone interact. energy: 5.018 local terms energy: -196.928375 where: bonds (distance) C4'-P energy: -37.806 bonds (distance) P-C4' energy: -47.921 flat angles C4'-P-C4' energy: -36.179 flat angles P-C4'-P energy: -31.567 tors. eta vs tors. theta energy: -43.455 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 189 Temperature: 1.350000 Total energy: -696.327507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.327507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.127507 (E_RNA) where: Base-Base interactions energy: -381.722 where: short stacking energy: -141.041 Base-Backbone interact. energy: 5.268 local terms energy: -195.673062 where: bonds (distance) C4'-P energy: -37.985 bonds (distance) P-C4' energy: -46.572 flat angles C4'-P-C4' energy: -36.717 flat angles P-C4'-P energy: -34.357 tors. eta vs tors. theta energy: -40.042 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 190 Temperature: 0.900000 Total energy: -726.373748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.373748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.173748 (E_RNA) where: Base-Base interactions energy: -409.328 where: short stacking energy: -147.550 Base-Backbone interact. energy: 4.831 local terms energy: -197.676439 where: bonds (distance) C4'-P energy: -38.738 bonds (distance) P-C4' energy: -47.266 flat angles C4'-P-C4' energy: -35.696 flat angles P-C4'-P energy: -34.320 tors. eta vs tors. theta energy: -41.656 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 190 Temperature: 0.950000 Total energy: -719.956555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.956555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.756555 (E_RNA) where: Base-Base interactions energy: -403.916 where: short stacking energy: -145.776 Base-Backbone interact. energy: 5.172 local terms energy: -197.011768 where: bonds (distance) C4'-P energy: -40.464 bonds (distance) P-C4' energy: -47.918 flat angles C4'-P-C4' energy: -35.018 flat angles P-C4'-P energy: -30.865 tors. eta vs tors. theta energy: -42.747 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 190 Temperature: 1.000000 Total energy: -713.112886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.112886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.912886 (E_RNA) where: Base-Base interactions energy: -397.194 where: short stacking energy: -153.610 Base-Backbone interact. energy: 5.339 local terms energy: -197.058169 where: bonds (distance) C4'-P energy: -40.071 bonds (distance) P-C4' energy: -47.428 flat angles C4'-P-C4' energy: -35.778 flat angles P-C4'-P energy: -32.419 tors. eta vs tors. theta energy: -41.363 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 190 Temperature: 1.050000 Total energy: -715.254184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.254184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.054184 (E_RNA) where: Base-Base interactions energy: -398.365 where: short stacking energy: -154.729 Base-Backbone interact. energy: 4.878 local terms energy: -197.567039 where: bonds (distance) C4'-P energy: -38.880 bonds (distance) P-C4' energy: -47.005 flat angles C4'-P-C4' energy: -36.551 flat angles P-C4'-P energy: -32.141 tors. eta vs tors. theta energy: -42.990 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 190 Temperature: 1.100000 Total energy: -712.031542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.031542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.831542 (E_RNA) where: Base-Base interactions energy: -392.108 where: short stacking energy: -146.089 Base-Backbone interact. energy: 5.387 local terms energy: -201.110874 where: bonds (distance) C4'-P energy: -40.365 bonds (distance) P-C4' energy: -47.027 flat angles C4'-P-C4' energy: -36.285 flat angles P-C4'-P energy: -34.940 tors. eta vs tors. theta energy: -42.495 Dist. restrs. and SS energy: -124.200 (S_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: 190 Temperature: 1.150000 Total energy: -708.076236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.076236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.876236 (E_RNA) where: Base-Base interactions energy: -392.527 where: short stacking energy: -153.022 Base-Backbone interact. energy: 6.311 local terms energy: -197.660404 where: bonds (distance) C4'-P energy: -37.243 bonds (distance) P-C4' energy: -47.492 flat angles C4'-P-C4' energy: -36.881 flat angles P-C4'-P energy: -34.474 tors. eta vs tors. theta energy: -41.570 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 190 Temperature: 1.200000 Total energy: -708.072521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.072521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.872521 (E_RNA) where: Base-Base interactions energy: -392.642 where: short stacking energy: -150.223 Base-Backbone interact. energy: 5.309 local terms energy: -196.539052 where: bonds (distance) C4'-P energy: -40.124 bonds (distance) P-C4' energy: -47.943 flat angles C4'-P-C4' energy: -35.562 flat angles P-C4'-P energy: -30.123 tors. eta vs tors. theta energy: -42.787 Dist. restrs. and SS energy: -124.200 (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: 6 ===================================== Write number: 190 Temperature: 1.250000 Total energy: -705.286820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.286820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.086820 (E_RNA) where: Base-Base interactions energy: -389.074 where: short stacking energy: -149.901 Base-Backbone interact. energy: 4.282 local terms energy: -196.295011 where: bonds (distance) C4'-P energy: -40.249 bonds (distance) P-C4' energy: -45.428 flat angles C4'-P-C4' energy: -34.355 flat angles P-C4'-P energy: -34.313 tors. eta vs tors. theta energy: -41.950 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 190 Temperature: 1.300000 Total energy: -708.956734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.956734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.756734 (E_RNA) where: Base-Base interactions energy: -392.527 where: short stacking energy: -151.997 Base-Backbone interact. energy: 5.335 local terms energy: -197.564552 where: bonds (distance) C4'-P energy: -40.240 bonds (distance) P-C4' energy: -46.973 flat angles C4'-P-C4' energy: -35.746 flat angles P-C4'-P energy: -33.970 tors. eta vs tors. theta energy: -40.634 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 190 Temperature: 1.350000 Total energy: -704.487746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.487746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.287746 (E_RNA) where: Base-Base interactions energy: -394.898 where: short stacking energy: -150.055 Base-Backbone interact. energy: 7.120 local terms energy: -192.510200 where: bonds (distance) C4'-P energy: -36.209 bonds (distance) P-C4' energy: -47.259 flat angles C4'-P-C4' energy: -35.743 flat angles P-C4'-P energy: -29.630 tors. eta vs tors. theta energy: -43.669 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 191 Temperature: 0.900000 Total energy: -724.695975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.695975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.495975 (E_RNA) where: Base-Base interactions energy: -408.313 where: short stacking energy: -150.290 Base-Backbone interact. energy: 5.263 local terms energy: -197.445318 where: bonds (distance) C4'-P energy: -40.054 bonds (distance) P-C4' energy: -46.903 flat angles C4'-P-C4' energy: -37.062 flat angles P-C4'-P energy: -32.679 tors. eta vs tors. theta energy: -40.747 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 191 Temperature: 0.950000 Total energy: -711.023162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.023162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.823162 (E_RNA) where: Base-Base interactions energy: -392.221 where: short stacking energy: -151.801 Base-Backbone interact. energy: 5.355 local terms energy: -199.957875 where: bonds (distance) C4'-P energy: -40.464 bonds (distance) P-C4' energy: -47.682 flat angles C4'-P-C4' energy: -36.622 flat angles P-C4'-P energy: -32.740 tors. eta vs tors. theta energy: -42.450 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 191 Temperature: 1.000000 Total energy: -717.156774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.156774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.956774 (E_RNA) where: Base-Base interactions energy: -402.288 where: short stacking energy: -149.585 Base-Backbone interact. energy: 5.194 local terms energy: -195.863262 where: bonds (distance) C4'-P energy: -39.777 bonds (distance) P-C4' energy: -46.790 flat angles C4'-P-C4' energy: -33.844 flat angles P-C4'-P energy: -33.999 tors. eta vs tors. theta energy: -41.452 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 191 Temperature: 1.050000 Total energy: -714.181611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.181611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.981611 (E_RNA) where: Base-Base interactions energy: -395.537 where: short stacking energy: -151.732 Base-Backbone interact. energy: 5.343 local terms energy: -199.788111 where: bonds (distance) C4'-P energy: -39.467 bonds (distance) P-C4' energy: -47.139 flat angles C4'-P-C4' energy: -35.946 flat angles P-C4'-P energy: -34.468 tors. eta vs tors. theta energy: -42.768 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 191 Temperature: 1.100000 Total energy: -710.370758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.370758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.170758 (E_RNA) where: Base-Base interactions energy: -393.347 where: short stacking energy: -151.326 Base-Backbone interact. energy: 5.111 local terms energy: -197.934310 where: bonds (distance) C4'-P energy: -40.240 bonds (distance) P-C4' energy: -47.431 flat angles C4'-P-C4' energy: -35.706 flat angles P-C4'-P energy: -34.467 tors. eta vs tors. theta energy: -40.090 Dist. restrs. and SS energy: -124.200 (S_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: -713.248912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.248912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.048912 (E_RNA) where: Base-Base interactions energy: -399.415 where: short stacking energy: -150.465 Base-Backbone interact. energy: 5.276 local terms energy: -194.909953 where: bonds (distance) C4'-P energy: -39.157 bonds (distance) P-C4' energy: -45.719 flat angles C4'-P-C4' energy: -35.790 flat angles P-C4'-P energy: -31.899 tors. eta vs tors. theta energy: -42.344 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 191 Temperature: 1.200000 Total energy: -704.661646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.661646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.461646 (E_RNA) where: Base-Base interactions energy: -383.621 where: short stacking energy: -148.458 Base-Backbone interact. energy: 5.269 local terms energy: -202.109702 where: bonds (distance) C4'-P energy: -40.696 bonds (distance) P-C4' energy: -47.406 flat angles C4'-P-C4' energy: -36.411 flat angles P-C4'-P energy: -35.279 tors. eta vs tors. theta energy: -42.318 Dist. restrs. and SS energy: -124.200 (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: 191 Temperature: 1.250000 Total energy: -704.971689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.971689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.771689 (E_RNA) where: Base-Base interactions energy: -393.321 where: short stacking energy: -144.631 Base-Backbone interact. energy: 5.700 local terms energy: -193.151223 where: bonds (distance) C4'-P energy: -39.281 bonds (distance) P-C4' energy: -47.685 flat angles C4'-P-C4' energy: -36.215 flat angles P-C4'-P energy: -31.446 tors. eta vs tors. theta energy: -38.524 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 191 Temperature: 1.300000 Total energy: -707.853369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.853369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.653369 (E_RNA) where: Base-Base interactions energy: -396.034 where: short stacking energy: -153.702 Base-Backbone interact. energy: 5.395 local terms energy: -193.014493 where: bonds (distance) C4'-P energy: -35.986 bonds (distance) P-C4' energy: -46.149 flat angles C4'-P-C4' energy: -34.676 flat angles P-C4'-P energy: -34.746 tors. eta vs tors. theta energy: -41.458 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 191 Temperature: 1.350000 Total energy: -701.109836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.109836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.909836 (E_RNA) where: Base-Base interactions energy: -389.971 where: short stacking energy: -143.968 Base-Backbone interact. energy: 5.380 local terms energy: -192.318862 where: bonds (distance) C4'-P energy: -39.876 bonds (distance) P-C4' energy: -47.259 flat angles C4'-P-C4' energy: -33.941 flat angles P-C4'-P energy: -31.679 tors. eta vs tors. theta energy: -39.563 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 192 Temperature: 0.900000 Total energy: -724.879048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.879048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.679048 (E_RNA) where: Base-Base interactions energy: -409.269 where: short stacking energy: -148.814 Base-Backbone interact. energy: 5.225 local terms energy: -196.635456 where: bonds (distance) C4'-P energy: -40.179 bonds (distance) P-C4' energy: -47.499 flat angles C4'-P-C4' energy: -35.479 flat angles P-C4'-P energy: -31.946 tors. eta vs tors. theta energy: -41.533 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 192 Temperature: 0.950000 Total energy: -717.946199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.946199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.746199 (E_RNA) where: Base-Base interactions energy: -399.526 where: short stacking energy: -153.835 Base-Backbone interact. energy: 3.841 local terms energy: -198.061448 where: bonds (distance) C4'-P energy: -39.823 bonds (distance) P-C4' energy: -47.489 flat angles C4'-P-C4' energy: -34.778 flat angles P-C4'-P energy: -33.192 tors. eta vs tors. theta energy: -42.781 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 192 Temperature: 1.000000 Total energy: -714.790254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.790254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.590254 (E_RNA) where: Base-Base interactions energy: -400.728 where: short stacking energy: -149.992 Base-Backbone interact. energy: 5.278 local terms energy: -195.139976 where: bonds (distance) C4'-P energy: -37.843 bonds (distance) P-C4' energy: -47.238 flat angles C4'-P-C4' energy: -32.248 flat angles P-C4'-P energy: -33.704 tors. eta vs tors. theta energy: -44.106 Dist. restrs. and SS energy: -124.200 (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: 4 ===================================== Write number: 192 Temperature: 1.050000 Total energy: -715.301537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.301537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.101537 (E_RNA) where: Base-Base interactions energy: -397.755 where: short stacking energy: -155.405 Base-Backbone interact. energy: 5.231 local terms energy: -198.577524 where: bonds (distance) C4'-P energy: -39.699 bonds (distance) P-C4' energy: -47.707 flat angles C4'-P-C4' energy: -36.990 flat angles P-C4'-P energy: -31.351 tors. eta vs tors. theta energy: -42.832 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 192 Temperature: 1.100000 Total energy: -711.945125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.945125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.745125 (E_RNA) where: Base-Base interactions energy: -392.794 where: short stacking energy: -151.433 Base-Backbone interact. energy: 4.142 local terms energy: -199.093193 where: bonds (distance) C4'-P energy: -39.371 bonds (distance) P-C4' energy: -47.946 flat angles C4'-P-C4' energy: -34.546 flat angles P-C4'-P energy: -34.258 tors. eta vs tors. theta energy: -42.973 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 192 Temperature: 1.150000 Total energy: -710.329171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.329171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.129171 (E_RNA) where: Base-Base interactions energy: -395.450 where: short stacking energy: -148.686 Base-Backbone interact. energy: 5.337 local terms energy: -196.016255 where: bonds (distance) C4'-P energy: -39.938 bonds (distance) P-C4' energy: -47.692 flat angles C4'-P-C4' energy: -36.480 flat angles P-C4'-P energy: -31.306 tors. eta vs tors. theta energy: -40.600 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 192 Temperature: 1.200000 Total energy: -698.974031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.974031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.774031 (E_RNA) where: Base-Base interactions energy: -386.651 where: short stacking energy: -144.627 Base-Backbone interact. energy: 5.305 local terms energy: -193.427611 where: bonds (distance) C4'-P energy: -40.063 bonds (distance) P-C4' energy: -48.179 flat angles C4'-P-C4' energy: -35.145 flat angles P-C4'-P energy: -30.298 tors. eta vs tors. theta energy: -39.743 Dist. restrs. and SS energy: -124.200 (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: 5 ===================================== Write number: 192 Temperature: 1.250000 Total energy: -706.144581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.144581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.944581 (E_RNA) where: Base-Base interactions energy: -389.319 where: short stacking energy: -149.503 Base-Backbone interact. energy: 5.352 local terms energy: -197.977332 where: bonds (distance) C4'-P energy: -38.472 bonds (distance) P-C4' energy: -46.980 flat angles C4'-P-C4' energy: -35.653 flat angles P-C4'-P energy: -33.854 tors. eta vs tors. theta energy: -43.018 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 192 Temperature: 1.300000 Total energy: -695.270884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.270884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.070884 (E_RNA) where: Base-Base interactions energy: -380.791 where: short stacking energy: -147.008 Base-Backbone interact. energy: 5.337 local terms energy: -195.616882 where: bonds (distance) C4'-P energy: -40.365 bonds (distance) P-C4' energy: -46.456 flat angles C4'-P-C4' energy: -36.502 flat angles P-C4'-P energy: -33.048 tors. eta vs tors. theta energy: -39.247 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 192 Temperature: 1.350000 Total energy: -697.719714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.719714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.519714 (E_RNA) where: Base-Base interactions energy: -381.786 where: short stacking energy: -146.790 Base-Backbone interact. energy: 5.321 local terms energy: -197.054377 where: bonds (distance) C4'-P energy: -40.116 bonds (distance) P-C4' energy: -47.925 flat angles C4'-P-C4' energy: -36.338 flat angles P-C4'-P energy: -31.850 tors. eta vs tors. theta energy: -40.825 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 193 Temperature: 0.900000 Total energy: -722.167371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.167371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.967371 (E_RNA) where: Base-Base interactions energy: -405.244 where: short stacking energy: -149.145 Base-Backbone interact. energy: 5.247 local terms energy: -197.970618 where: bonds (distance) C4'-P energy: -40.456 bonds (distance) P-C4' energy: -47.710 flat angles C4'-P-C4' energy: -35.650 flat angles P-C4'-P energy: -32.734 tors. eta vs tors. theta energy: -41.421 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 193 Temperature: 0.950000 Total energy: -710.901759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.901759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.701759 (E_RNA) where: Base-Base interactions energy: -401.171 where: short stacking energy: -148.680 Base-Backbone interact. energy: 5.362 local terms energy: -190.892654 where: bonds (distance) C4'-P energy: -36.974 bonds (distance) P-C4' energy: -47.027 flat angles C4'-P-C4' energy: -34.222 flat angles P-C4'-P energy: -28.485 tors. eta vs tors. theta energy: -44.185 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 193 Temperature: 1.000000 Total energy: -718.874119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.874119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.674119 (E_RNA) where: Base-Base interactions energy: -403.210 where: short stacking energy: -156.794 Base-Backbone interact. energy: 5.466 local terms energy: -196.929812 where: bonds (distance) C4'-P energy: -39.814 bonds (distance) P-C4' energy: -47.259 flat angles C4'-P-C4' energy: -35.050 flat angles P-C4'-P energy: -31.816 tors. eta vs tors. theta energy: -42.991 Dist. restrs. and SS energy: -124.200 (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: 193 Temperature: 1.050000 Total energy: -711.821219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.821219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.621219 (E_RNA) where: Base-Base interactions energy: -396.431 where: short stacking energy: -149.219 Base-Backbone interact. energy: 4.515 local terms energy: -195.705315 where: bonds (distance) C4'-P energy: -40.249 bonds (distance) P-C4' energy: -47.950 flat angles C4'-P-C4' energy: -34.218 flat angles P-C4'-P energy: -32.750 tors. eta vs tors. theta energy: -40.539 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 193 Temperature: 1.100000 Total energy: -713.588722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.588722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.388722 (E_RNA) where: Base-Base interactions energy: -396.321 where: short stacking energy: -155.022 Base-Backbone interact. energy: 3.342 local terms energy: -196.410128 where: bonds (distance) C4'-P energy: -38.672 bonds (distance) P-C4' energy: -48.182 flat angles C4'-P-C4' energy: -36.691 flat angles P-C4'-P energy: -30.682 tors. eta vs tors. theta energy: -42.183 Dist. restrs. and SS energy: -124.200 (S_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: 193 Temperature: 1.150000 Total energy: -711.084187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.084187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.884187 (E_RNA) where: Base-Base interactions energy: -398.660 where: short stacking energy: -144.186 Base-Backbone interact. energy: 5.223 local terms energy: -193.447430 where: bonds (distance) C4'-P energy: -38.290 bonds (distance) P-C4' energy: -47.657 flat angles C4'-P-C4' energy: -34.513 flat angles P-C4'-P energy: -31.820 tors. eta vs tors. theta energy: -41.168 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 193 Temperature: 1.200000 Total energy: -702.275103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.275103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.075103 (E_RNA) where: Base-Base interactions energy: -389.343 where: short stacking energy: -148.029 Base-Backbone interact. energy: 6.598 local terms energy: -195.330755 where: bonds (distance) C4'-P energy: -38.837 bonds (distance) P-C4' energy: -47.946 flat angles C4'-P-C4' energy: -34.165 flat angles P-C4'-P energy: -34.068 tors. eta vs tors. theta energy: -40.315 Dist. restrs. and SS energy: -124.200 (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: 3 ===================================== Write number: 193 Temperature: 1.250000 Total energy: -704.836467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.836467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.636467 (E_RNA) where: Base-Base interactions energy: -396.767 where: short stacking energy: -145.185 Base-Backbone interact. energy: 5.117 local terms energy: -188.985957 where: bonds (distance) C4'-P energy: -39.425 bonds (distance) P-C4' energy: -46.906 flat angles C4'-P-C4' energy: -33.361 flat angles P-C4'-P energy: -32.028 tors. eta vs tors. theta energy: -37.265 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 193 Temperature: 1.300000 Total energy: -704.208132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.208132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.008132 (E_RNA) where: Base-Base interactions energy: -393.241 where: short stacking energy: -149.042 Base-Backbone interact. energy: 7.474 local terms energy: -194.241092 where: bonds (distance) C4'-P energy: -37.426 bonds (distance) P-C4' energy: -46.378 flat angles C4'-P-C4' energy: -36.147 flat angles P-C4'-P energy: -34.275 tors. eta vs tors. theta energy: -40.016 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 193 Temperature: 1.350000 Total energy: -703.575401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.575401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.375401 (E_RNA) where: Base-Base interactions energy: -388.131 where: short stacking energy: -145.312 Base-Backbone interact. energy: 5.312 local terms energy: -196.555581 where: bonds (distance) C4'-P energy: -37.628 bonds (distance) P-C4' energy: -47.925 flat angles C4'-P-C4' energy: -35.144 flat angles P-C4'-P energy: -33.555 tors. eta vs tors. theta energy: -42.303 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 194 Temperature: 0.900000 Total energy: -723.900693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.900693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.700693 (E_RNA) where: Base-Base interactions energy: -405.713 where: short stacking energy: -147.587 Base-Backbone interact. energy: 5.192 local terms energy: -199.180612 where: bonds (distance) C4'-P energy: -40.240 bonds (distance) P-C4' energy: -47.216 flat angles C4'-P-C4' energy: -36.293 flat angles P-C4'-P energy: -33.818 tors. eta vs tors. theta energy: -41.613 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 194 Temperature: 0.950000 Total energy: -712.679549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.679549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.479549 (E_RNA) where: Base-Base interactions energy: -398.714 where: short stacking energy: -152.013 Base-Backbone interact. energy: 5.468 local terms energy: -195.233648 where: bonds (distance) C4'-P energy: -38.871 bonds (distance) P-C4' energy: -46.931 flat angles C4'-P-C4' energy: -35.493 flat angles P-C4'-P energy: -30.291 tors. eta vs tors. theta energy: -43.647 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 194 Temperature: 1.000000 Total energy: -711.274695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.274695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.074695 (E_RNA) where: Base-Base interactions energy: -392.352 where: short stacking energy: -143.302 Base-Backbone interact. energy: 4.920 local terms energy: -199.642976 where: bonds (distance) C4'-P energy: -40.224 bonds (distance) P-C4' energy: -47.943 flat angles C4'-P-C4' energy: -35.482 flat angles P-C4'-P energy: -32.990 tors. eta vs tors. theta energy: -43.004 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 194 Temperature: 1.050000 Total energy: -711.734788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.734788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.534788 (E_RNA) where: Base-Base interactions energy: -391.699 where: short stacking energy: -152.137 Base-Backbone interact. energy: 2.953 local terms energy: -198.788683 where: bonds (distance) C4'-P energy: -40.356 bonds (distance) P-C4' energy: -47.023 flat angles C4'-P-C4' energy: -35.332 flat angles P-C4'-P energy: -34.164 tors. eta vs tors. theta energy: -41.913 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 194 Temperature: 1.100000 Total energy: -719.249592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.249592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.049592 (E_RNA) where: Base-Base interactions energy: -404.716 where: short stacking energy: -148.393 Base-Backbone interact. energy: 5.510 local terms energy: -195.843486 where: bonds (distance) C4'-P energy: -38.999 bonds (distance) P-C4' energy: -47.685 flat angles C4'-P-C4' energy: -35.146 flat angles P-C4'-P energy: -33.163 tors. eta vs tors. theta energy: -40.851 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 194 Temperature: 1.150000 Total energy: -708.880294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.880294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.680294 (E_RNA) where: Base-Base interactions energy: -395.814 where: short stacking energy: -144.474 Base-Backbone interact. energy: 4.809 local terms energy: -193.675373 where: bonds (distance) C4'-P energy: -38.046 bonds (distance) P-C4' energy: -47.707 flat angles C4'-P-C4' energy: -34.839 flat angles P-C4'-P energy: -32.274 tors. eta vs tors. theta energy: -40.810 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 194 Temperature: 1.200000 Total energy: -705.687375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.687375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.487375 (E_RNA) where: Base-Base interactions energy: -392.501 where: short stacking energy: -144.734 Base-Backbone interact. energy: 5.363 local terms energy: -194.349533 where: bonds (distance) C4'-P energy: -39.877 bonds (distance) P-C4' energy: -47.660 flat angles C4'-P-C4' energy: -34.127 flat angles P-C4'-P energy: -32.915 tors. eta vs tors. theta energy: -39.770 Dist. restrs. and SS energy: -124.200 (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: 3 ===================================== Write number: 194 Temperature: 1.250000 Total energy: -702.446248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.446248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.246248 (E_RNA) where: Base-Base interactions energy: -385.937 where: short stacking energy: -148.565 Base-Backbone interact. energy: 4.818 local terms energy: -197.127114 where: bonds (distance) C4'-P energy: -39.397 bonds (distance) P-C4' energy: -46.226 flat angles C4'-P-C4' energy: -35.324 flat angles P-C4'-P energy: -35.081 tors. eta vs tors. theta energy: -41.099 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 194 Temperature: 1.300000 Total energy: -704.168223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.168223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.968223 (E_RNA) where: Base-Base interactions energy: -386.818 where: short stacking energy: -147.183 Base-Backbone interact. energy: 5.322 local terms energy: -198.471544 where: bonds (distance) C4'-P energy: -39.425 bonds (distance) P-C4' energy: -46.357 flat angles C4'-P-C4' energy: -36.097 flat angles P-C4'-P energy: -34.611 tors. eta vs tors. theta energy: -41.981 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 194 Temperature: 1.350000 Total energy: -704.900209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.900209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.700209 (E_RNA) where: Base-Base interactions energy: -391.986 where: short stacking energy: -140.077 Base-Backbone interact. energy: 5.295 local terms energy: -194.009678 where: bonds (distance) C4'-P energy: -37.447 bonds (distance) P-C4' energy: -47.918 flat angles C4'-P-C4' energy: -35.454 flat angles P-C4'-P energy: -34.569 tors. eta vs tors. theta energy: -38.622 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 195 Temperature: 0.900000 Total energy: -720.664072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.664072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.464072 (E_RNA) where: Base-Base interactions energy: -405.626 where: short stacking energy: -145.346 Base-Backbone interact. energy: 5.310 local terms energy: -196.148305 where: bonds (distance) C4'-P energy: -38.249 bonds (distance) P-C4' energy: -47.689 flat angles C4'-P-C4' energy: -34.450 flat angles P-C4'-P energy: -33.929 tors. eta vs tors. theta energy: -41.832 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 195 Temperature: 0.950000 Total energy: -715.399949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.399949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.199949 (E_RNA) where: Base-Base interactions energy: -401.636 where: short stacking energy: -152.272 Base-Backbone interact. energy: 5.447 local terms energy: -195.011181 where: bonds (distance) C4'-P energy: -37.422 bonds (distance) P-C4' energy: -47.939 flat angles C4'-P-C4' energy: -33.670 flat angles P-C4'-P energy: -31.218 tors. eta vs tors. theta energy: -44.761 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 195 Temperature: 1.000000 Total energy: -715.950064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.950064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.750064 (E_RNA) where: Base-Base interactions energy: -396.763 where: short stacking energy: -152.717 Base-Backbone interact. energy: 4.229 local terms energy: -199.216859 where: bonds (distance) C4'-P energy: -39.938 bonds (distance) P-C4' energy: -47.713 flat angles C4'-P-C4' energy: -34.761 flat angles P-C4'-P energy: -34.014 tors. eta vs tors. theta energy: -42.790 Dist. restrs. and SS energy: -124.200 (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: 7 ===================================== Write number: 195 Temperature: 1.050000 Total energy: -718.454277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.454277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.254277 (E_RNA) where: Base-Base interactions energy: -403.364 where: short stacking energy: -147.424 Base-Backbone interact. energy: 4.816 local terms energy: -195.706933 where: bonds (distance) C4'-P energy: -39.487 bonds (distance) P-C4' energy: -47.235 flat angles C4'-P-C4' energy: -34.861 flat angles P-C4'-P energy: -32.728 tors. eta vs tors. theta energy: -41.397 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 195 Temperature: 1.100000 Total energy: -709.382549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.382549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.182549 (E_RNA) where: Base-Base interactions energy: -395.713 where: short stacking energy: -153.964 Base-Backbone interact. energy: 4.868 local terms energy: -194.336960 where: bonds (distance) C4'-P energy: -40.340 bonds (distance) P-C4' energy: -46.973 flat angles C4'-P-C4' energy: -34.342 flat angles P-C4'-P energy: -30.212 tors. eta vs tors. theta energy: -42.470 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 195 Temperature: 1.150000 Total energy: -714.399898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.399898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.199898 (E_RNA) where: Base-Base interactions energy: -396.393 where: short stacking energy: -153.078 Base-Backbone interact. energy: 4.913 local terms energy: -198.720408 where: bonds (distance) C4'-P energy: -39.947 bonds (distance) P-C4' energy: -46.235 flat angles C4'-P-C4' energy: -35.412 flat angles P-C4'-P energy: -34.055 tors. eta vs tors. theta energy: -43.072 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 195 Temperature: 1.200000 Total energy: -708.161867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.161867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.961867 (E_RNA) where: Base-Base interactions energy: -395.720 where: short stacking energy: -149.318 Base-Backbone interact. energy: 5.030 local terms energy: -193.271462 where: bonds (distance) C4'-P energy: -38.664 bonds (distance) P-C4' energy: -48.172 flat angles C4'-P-C4' energy: -30.027 flat angles P-C4'-P energy: -33.947 tors. eta vs tors. theta energy: -42.462 Dist. restrs. and SS energy: -124.200 (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: 6 ===================================== Write number: 195 Temperature: 1.250000 Total energy: -708.334083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.334083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.134083 (E_RNA) where: Base-Base interactions energy: -397.828 where: short stacking energy: -145.981 Base-Backbone interact. energy: 4.927 local terms energy: -191.232326 where: bonds (distance) C4'-P energy: -37.384 bonds (distance) P-C4' energy: -43.160 flat angles C4'-P-C4' energy: -35.751 flat angles P-C4'-P energy: -33.810 tors. eta vs tors. theta energy: -41.126 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 195 Temperature: 1.300000 Total energy: -708.621810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.621810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.421810 (E_RNA) where: Base-Base interactions energy: -396.487 where: short stacking energy: -152.136 Base-Backbone interact. energy: 5.476 local terms energy: -193.410459 where: bonds (distance) C4'-P energy: -39.467 bonds (distance) P-C4' energy: -47.231 flat angles C4'-P-C4' energy: -34.519 flat angles P-C4'-P energy: -30.592 tors. eta vs tors. theta energy: -41.601 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 195 Temperature: 1.350000 Total energy: -701.757469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.757469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.557469 (E_RNA) where: Base-Base interactions energy: -390.255 where: short stacking energy: -142.348 Base-Backbone interact. energy: 5.399 local terms energy: -192.701390 where: bonds (distance) C4'-P energy: -35.538 bonds (distance) P-C4' energy: -46.576 flat angles C4'-P-C4' energy: -36.539 flat angles P-C4'-P energy: -32.344 tors. eta vs tors. theta energy: -41.705 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 196 Temperature: 0.900000 Total energy: -714.725539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.725539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.525539 (E_RNA) where: Base-Base interactions energy: -402.330 where: short stacking energy: -149.024 Base-Backbone interact. energy: 4.818 local terms energy: -193.014072 where: bonds (distance) C4'-P energy: -38.870 bonds (distance) P-C4' energy: -46.765 flat angles C4'-P-C4' energy: -35.458 flat angles P-C4'-P energy: -32.975 tors. eta vs tors. theta energy: -38.945 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 196 Temperature: 0.950000 Total energy: -711.373843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.373843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.173843 (E_RNA) where: Base-Base interactions energy: -394.991 where: short stacking energy: -147.801 Base-Backbone interact. energy: 5.302 local terms energy: -197.484275 where: bonds (distance) C4'-P energy: -39.280 bonds (distance) P-C4' energy: -47.259 flat angles C4'-P-C4' energy: -36.024 flat angles P-C4'-P energy: -33.844 tors. eta vs tors. theta energy: -41.078 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 196 Temperature: 1.000000 Total energy: -709.464188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.464188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.264188 (E_RNA) where: Base-Base interactions energy: -391.969 where: short stacking energy: -145.719 Base-Backbone interact. energy: 5.418 local terms energy: -198.713607 where: bonds (distance) C4'-P energy: -38.464 bonds (distance) P-C4' energy: -47.689 flat angles C4'-P-C4' energy: -36.681 flat angles P-C4'-P energy: -32.687 tors. eta vs tors. theta energy: -43.193 Dist. restrs. and SS energy: -124.200 (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: 7 ===================================== Write number: 196 Temperature: 1.050000 Total energy: -710.723434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.723434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.523434 (E_RNA) where: Base-Base interactions energy: -390.797 where: short stacking energy: -146.400 Base-Backbone interact. energy: 5.443 local terms energy: -201.169910 where: bonds (distance) C4'-P energy: -40.348 bonds (distance) P-C4' energy: -47.692 flat angles C4'-P-C4' energy: -36.283 flat angles P-C4'-P energy: -34.335 tors. eta vs tors. theta energy: -42.512 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 196 Temperature: 1.100000 Total energy: -712.892443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.892443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.692443 (E_RNA) where: Base-Base interactions energy: -395.412 where: short stacking energy: -151.926 Base-Backbone interact. energy: 5.321 local terms energy: -198.602091 where: bonds (distance) C4'-P energy: -39.752 bonds (distance) P-C4' energy: -47.256 flat angles C4'-P-C4' energy: -35.214 flat angles P-C4'-P energy: -32.604 tors. eta vs tors. theta energy: -43.776 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 196 Temperature: 1.150000 Total energy: -715.448780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.448780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.248780 (E_RNA) where: Base-Base interactions energy: -399.075 where: short stacking energy: -153.878 Base-Backbone interact. energy: 5.294 local terms energy: -197.467855 where: bonds (distance) C4'-P energy: -39.619 bonds (distance) P-C4' energy: -47.925 flat angles C4'-P-C4' energy: -36.112 flat angles P-C4'-P energy: -32.345 tors. eta vs tors. theta energy: -41.467 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 196 Temperature: 1.200000 Total energy: -703.391885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.391885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.191885 (E_RNA) where: Base-Base interactions energy: -392.037 where: short stacking energy: -146.851 Base-Backbone interact. energy: 5.412 local terms energy: -192.566404 where: bonds (distance) C4'-P energy: -37.860 bonds (distance) P-C4' energy: -45.443 flat angles C4'-P-C4' energy: -34.751 flat angles P-C4'-P energy: -31.461 tors. eta vs tors. theta energy: -43.051 Dist. restrs. and SS energy: -124.200 (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: 4 ===================================== Write number: 196 Temperature: 1.250000 Total energy: -703.148080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.148080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.948080 (E_RNA) where: Base-Base interactions energy: -391.659 where: short stacking energy: -144.828 Base-Backbone interact. energy: 7.354 local terms energy: -194.642966 where: bonds (distance) C4'-P energy: -39.868 bonds (distance) P-C4' energy: -48.176 flat angles C4'-P-C4' energy: -36.566 flat angles P-C4'-P energy: -28.248 tors. eta vs tors. theta energy: -41.785 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 196 Temperature: 1.300000 Total energy: -706.582397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.582397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.382397 (E_RNA) where: Base-Base interactions energy: -393.180 where: short stacking energy: -149.582 Base-Backbone interact. energy: 5.306 local terms energy: -194.508164 where: bonds (distance) C4'-P energy: -38.286 bonds (distance) P-C4' energy: -45.152 flat angles C4'-P-C4' energy: -35.581 flat angles P-C4'-P energy: -33.013 tors. eta vs tors. theta energy: -42.476 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 196 Temperature: 1.350000 Total energy: -706.721629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.721629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.521629 (E_RNA) where: Base-Base interactions energy: -395.711 where: short stacking energy: -142.866 Base-Backbone interact. energy: 5.974 local terms energy: -192.785106 where: bonds (distance) C4'-P energy: -37.658 bonds (distance) P-C4' energy: -47.424 flat angles C4'-P-C4' energy: -34.509 flat angles P-C4'-P energy: -32.634 tors. eta vs tors. theta energy: -40.561 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 197 Temperature: 0.900000 Total energy: -716.609292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.609292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.409292 (E_RNA) where: Base-Base interactions energy: -398.692 where: short stacking energy: -156.381 Base-Backbone interact. energy: 5.331 local terms energy: -199.048453 where: bonds (distance) C4'-P energy: -39.823 bonds (distance) P-C4' energy: -47.452 flat angles C4'-P-C4' energy: -36.567 flat angles P-C4'-P energy: -32.617 tors. eta vs tors. theta energy: -42.590 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 197 Temperature: 0.950000 Total energy: -715.098618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.098618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.898618 (E_RNA) where: Base-Base interactions energy: -400.710 where: short stacking energy: -147.243 Base-Backbone interact. energy: 5.291 local terms energy: -195.479105 where: bonds (distance) C4'-P energy: -39.619 bonds (distance) P-C4' energy: -47.921 flat angles C4'-P-C4' energy: -35.570 flat angles P-C4'-P energy: -31.903 tors. eta vs tors. theta energy: -40.465 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 197 Temperature: 1.000000 Total energy: -708.365680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.365680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.165680 (E_RNA) where: Base-Base interactions energy: -394.008 where: short stacking energy: -148.512 Base-Backbone interact. energy: 5.428 local terms energy: -195.585447 where: bonds (distance) C4'-P energy: -36.303 bonds (distance) P-C4' energy: -46.744 flat angles C4'-P-C4' energy: -36.645 flat angles P-C4'-P energy: -33.584 tors. eta vs tors. theta energy: -42.310 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 197 Temperature: 1.050000 Total energy: -716.379901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.379901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.179901 (E_RNA) where: Base-Base interactions energy: -396.060 where: short stacking energy: -154.313 Base-Backbone interact. energy: 5.173 local terms energy: -201.292104 where: bonds (distance) C4'-P energy: -39.583 bonds (distance) P-C4' energy: -47.393 flat angles C4'-P-C4' energy: -36.644 flat angles P-C4'-P energy: -34.311 tors. eta vs tors. theta energy: -43.361 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 197 Temperature: 1.100000 Total energy: -712.444164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.444164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.244164 (E_RNA) where: Base-Base interactions energy: -394.873 where: short stacking energy: -153.731 Base-Backbone interact. energy: 5.086 local terms energy: -198.457308 where: bonds (distance) C4'-P energy: -38.552 bonds (distance) P-C4' energy: -47.943 flat angles C4'-P-C4' energy: -35.290 flat angles P-C4'-P energy: -33.432 tors. eta vs tors. theta energy: -43.241 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 197 Temperature: 1.150000 Total energy: -714.383692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.383692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.183692 (E_RNA) where: Base-Base interactions energy: -399.844 where: short stacking energy: -153.304 Base-Backbone interact. energy: 4.952 local terms energy: -195.292194 where: bonds (distance) C4'-P energy: -37.835 bonds (distance) P-C4' energy: -47.400 flat angles C4'-P-C4' energy: -33.857 flat angles P-C4'-P energy: -31.234 tors. eta vs tors. theta energy: -44.966 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 197 Temperature: 1.200000 Total energy: -709.562380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.562380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.362380 (E_RNA) where: Base-Base interactions energy: -397.481 where: short stacking energy: -153.974 Base-Backbone interact. energy: 5.422 local terms energy: -193.303247 where: bonds (distance) C4'-P energy: -38.108 bonds (distance) P-C4' energy: -46.973 flat angles C4'-P-C4' energy: -33.205 flat angles P-C4'-P energy: -30.992 tors. eta vs tors. theta energy: -44.024 Dist. restrs. and SS energy: -124.200 (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: 5 ===================================== Write number: 197 Temperature: 1.250000 Total energy: -712.289613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.289613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.089613 (E_RNA) where: Base-Base interactions energy: -400.460 where: short stacking energy: -149.010 Base-Backbone interact. energy: 5.252 local terms energy: -192.881176 where: bonds (distance) C4'-P energy: -37.988 bonds (distance) P-C4' energy: -45.008 flat angles C4'-P-C4' energy: -33.683 flat angles P-C4'-P energy: -33.691 tors. eta vs tors. theta energy: -42.511 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 197 Temperature: 1.300000 Total energy: -705.380912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.380912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.180912 (E_RNA) where: Base-Base interactions energy: -397.110 where: short stacking energy: -140.701 Base-Backbone interact. energy: 6.392 local terms energy: -190.462744 where: bonds (distance) C4'-P energy: -38.341 bonds (distance) P-C4' energy: -46.639 flat angles C4'-P-C4' energy: -35.589 flat angles P-C4'-P energy: -32.162 tors. eta vs tors. theta energy: -37.731 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 197 Temperature: 1.350000 Total energy: -700.482943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.482943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.282943 (E_RNA) where: Base-Base interactions energy: -383.856 where: short stacking energy: -148.724 Base-Backbone interact. energy: 4.590 local terms energy: -197.016379 where: bonds (distance) C4'-P energy: -40.054 bonds (distance) P-C4' energy: -47.943 flat angles C4'-P-C4' energy: -35.137 flat angles P-C4'-P energy: -33.138 tors. eta vs tors. theta energy: -40.744 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 198 Temperature: 0.900000 Total energy: -719.551121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.551121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.351121 (E_RNA) where: Base-Base interactions energy: -398.314 where: short stacking energy: -153.082 Base-Backbone interact. energy: 2.472 local terms energy: -199.509209 where: bonds (distance) C4'-P energy: -37.773 bonds (distance) P-C4' energy: -47.939 flat angles C4'-P-C4' energy: -36.633 flat angles P-C4'-P energy: -34.613 tors. eta vs tors. theta energy: -42.551 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 198 Temperature: 0.950000 Total energy: -715.594414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.594414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.394414 (E_RNA) where: Base-Base interactions energy: -395.715 where: short stacking energy: -152.239 Base-Backbone interact. energy: 5.316 local terms energy: -200.995235 where: bonds (distance) C4'-P energy: -40.232 bonds (distance) P-C4' energy: -47.946 flat angles C4'-P-C4' energy: -36.027 flat angles P-C4'-P energy: -33.846 tors. eta vs tors. theta energy: -42.945 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 198 Temperature: 1.000000 Total energy: -705.707479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.707479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.507479 (E_RNA) where: Base-Base interactions energy: -385.183 where: short stacking energy: -146.459 Base-Backbone interact. energy: 5.348 local terms energy: -201.672221 where: bonds (distance) C4'-P energy: -39.619 bonds (distance) P-C4' energy: -48.176 flat angles C4'-P-C4' energy: -36.484 flat angles P-C4'-P energy: -35.089 tors. eta vs tors. theta energy: -42.304 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 198 Temperature: 1.050000 Total energy: -715.161508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.161508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.961508 (E_RNA) where: Base-Base interactions energy: -397.852 where: short stacking energy: -155.364 Base-Backbone interact. energy: 4.304 local terms energy: -197.413915 where: bonds (distance) C4'-P energy: -40.696 bonds (distance) P-C4' energy: -47.263 flat angles C4'-P-C4' energy: -35.078 flat angles P-C4'-P energy: -31.542 tors. eta vs tors. theta energy: -42.835 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 198 Temperature: 1.100000 Total energy: -700.929370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.929370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.729370 (E_RNA) where: Base-Base interactions energy: -390.563 where: short stacking energy: -151.017 Base-Backbone interact. energy: 6.211 local terms energy: -192.377814 where: bonds (distance) C4'-P energy: -37.293 bonds (distance) P-C4' energy: -47.431 flat angles C4'-P-C4' energy: -35.424 flat angles P-C4'-P energy: -33.703 tors. eta vs tors. theta energy: -38.526 Dist. restrs. and SS energy: -124.200 (S_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: 198 Temperature: 1.150000 Total energy: -716.720875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.720875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.520875 (E_RNA) where: Base-Base interactions energy: -399.737 where: short stacking energy: -156.905 Base-Backbone interact. energy: 5.456 local terms energy: -198.240311 where: bonds (distance) C4'-P energy: -39.814 bonds (distance) P-C4' energy: -47.713 flat angles C4'-P-C4' energy: -35.401 flat angles P-C4'-P energy: -33.485 tors. eta vs tors. theta energy: -41.826 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 198 Temperature: 1.200000 Total energy: -706.342007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.342007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.142007 (E_RNA) where: Base-Base interactions energy: -394.342 where: short stacking energy: -148.787 Base-Backbone interact. energy: 5.422 local terms energy: -193.222322 where: bonds (distance) C4'-P energy: -40.054 bonds (distance) P-C4' energy: -47.496 flat angles C4'-P-C4' energy: -32.921 flat angles P-C4'-P energy: -30.181 tors. eta vs tors. theta energy: -42.570 Dist. restrs. and SS energy: -124.200 (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: 6 ===================================== Write number: 198 Temperature: 1.250000 Total energy: -708.025322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.025322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.825322 (E_RNA) where: Base-Base interactions energy: -392.557 where: short stacking energy: -154.026 Base-Backbone interact. energy: 5.047 local terms energy: -196.314716 where: bonds (distance) C4'-P energy: -36.710 bonds (distance) P-C4' energy: -47.660 flat angles C4'-P-C4' energy: -36.000 flat angles P-C4'-P energy: -33.810 tors. eta vs tors. theta energy: -42.134 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 198 Temperature: 1.300000 Total energy: -691.761605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.761605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.561605 (E_RNA) where: Base-Base interactions energy: -383.446 where: short stacking energy: -139.927 Base-Backbone interact. energy: 5.258 local terms energy: -189.373376 where: bonds (distance) C4'-P energy: -39.475 bonds (distance) P-C4' energy: -47.685 flat angles C4'-P-C4' energy: -36.766 flat angles P-C4'-P energy: -28.934 tors. eta vs tors. theta energy: -36.513 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 198 Temperature: 1.350000 Total energy: -705.795844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.795844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.595844 (E_RNA) where: Base-Base interactions energy: -389.619 where: short stacking energy: -148.964 Base-Backbone interact. energy: 5.230 local terms energy: -197.206866 where: bonds (distance) C4'-P energy: -38.046 bonds (distance) P-C4' energy: -47.685 flat angles C4'-P-C4' energy: -35.577 flat angles P-C4'-P energy: -33.356 tors. eta vs tors. theta energy: -42.542 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 199 Temperature: 0.900000 Total energy: -717.396114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.396114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.196114 (E_RNA) where: Base-Base interactions energy: -397.480 where: short stacking energy: -154.475 Base-Backbone interact. energy: 5.355 local terms energy: -201.071088 where: bonds (distance) C4'-P energy: -39.814 bonds (distance) P-C4' energy: -47.915 flat angles C4'-P-C4' energy: -36.705 flat angles P-C4'-P energy: -33.921 tors. eta vs tors. theta energy: -42.716 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 199 Temperature: 0.950000 Total energy: -717.252065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.252065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.052065 (E_RNA) where: Base-Base interactions energy: -399.435 where: short stacking energy: -155.582 Base-Backbone interact. energy: 4.286 local terms energy: -197.902923 where: bonds (distance) C4'-P energy: -38.146 bonds (distance) P-C4' energy: -47.452 flat angles C4'-P-C4' energy: -36.145 flat angles P-C4'-P energy: -33.159 tors. eta vs tors. theta energy: -43.001 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 199 Temperature: 1.000000 Total energy: -715.789264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.789264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.589264 (E_RNA) where: Base-Base interactions energy: -397.023 where: short stacking energy: -153.353 Base-Backbone interact. energy: 5.294 local terms energy: -199.860316 where: bonds (distance) C4'-P energy: -39.645 bonds (distance) P-C4' energy: -46.670 flat angles C4'-P-C4' energy: -37.113 flat angles P-C4'-P energy: -33.618 tors. eta vs tors. theta energy: -42.815 Dist. restrs. and SS energy: -124.200 (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: 1 ===================================== Write number: 199 Temperature: 1.050000 Total energy: -708.853485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.853485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.653485 (E_RNA) where: Base-Base interactions energy: -394.625 where: short stacking energy: -153.548 Base-Backbone interact. energy: 5.383 local terms energy: -195.412264 where: bonds (distance) C4'-P energy: -38.642 bonds (distance) P-C4' energy: -47.660 flat angles C4'-P-C4' energy: -34.441 flat angles P-C4'-P energy: -33.206 tors. eta vs tors. theta energy: -41.463 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 199 Temperature: 1.100000 Total energy: -709.437764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.437764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.237764 (E_RNA) where: Base-Base interactions energy: -396.331 where: short stacking energy: -147.831 Base-Backbone interact. energy: 4.859 local terms energy: -193.765491 where: bonds (distance) C4'-P energy: -39.085 bonds (distance) P-C4' energy: -45.719 flat angles C4'-P-C4' energy: -34.280 flat angles P-C4'-P energy: -30.591 tors. eta vs tors. theta energy: -44.089 Dist. restrs. and SS energy: -124.200 (S_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: 199 Temperature: 1.150000 Total energy: -713.503495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.503495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.303495 (E_RNA) where: Base-Base interactions energy: -396.798 where: short stacking energy: -153.786 Base-Backbone interact. energy: 5.445 local terms energy: -197.949826 where: bonds (distance) C4'-P energy: -39.992 bonds (distance) P-C4' energy: -47.710 flat angles C4'-P-C4' energy: -34.280 flat angles P-C4'-P energy: -33.653 tors. eta vs tors. theta energy: -42.314 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 199 Temperature: 1.200000 Total energy: -711.186839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.186839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.986839 (E_RNA) where: Base-Base interactions energy: -394.877 where: short stacking energy: -153.122 Base-Backbone interact. energy: 5.127 local terms energy: -197.237229 where: bonds (distance) C4'-P energy: -39.209 bonds (distance) P-C4' energy: -47.238 flat angles C4'-P-C4' energy: -34.643 flat angles P-C4'-P energy: -32.498 tors. eta vs tors. theta energy: -43.649 Dist. restrs. and SS energy: -124.200 (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: 3 ===================================== Write number: 199 Temperature: 1.250000 Total energy: -696.072685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.072685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.872685 (E_RNA) where: Base-Base interactions energy: -384.311 where: short stacking energy: -148.556 Base-Backbone interact. energy: 5.387 local terms energy: -192.948015 where: bonds (distance) C4'-P energy: -40.348 bonds (distance) P-C4' energy: -47.918 flat angles C4'-P-C4' energy: -34.601 flat angles P-C4'-P energy: -31.158 tors. eta vs tors. theta energy: -38.923 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 199 Temperature: 1.300000 Total energy: -710.522132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.522132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.322132 (E_RNA) where: Base-Base interactions energy: -398.770 where: short stacking energy: -148.893 Base-Backbone interact. energy: 5.243 local terms energy: -192.794704 where: bonds (distance) C4'-P energy: -38.129 bonds (distance) P-C4' energy: -45.931 flat angles C4'-P-C4' energy: -34.172 flat angles P-C4'-P energy: -33.322 tors. eta vs tors. theta energy: -41.241 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 199 Temperature: 1.350000 Total energy: -709.053741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.053741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.853741 (E_RNA) where: Base-Base interactions energy: -394.684 where: short stacking energy: -144.278 Base-Backbone interact. energy: 5.253 local terms energy: -195.422845 where: bonds (distance) C4'-P energy: -39.503 bonds (distance) P-C4' energy: -46.403 flat angles C4'-P-C4' energy: -34.977 flat angles P-C4'-P energy: -33.398 tors. eta vs tors. theta energy: -41.142 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 200 Temperature: 0.900000 Total energy: -716.416666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.416666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.216666 (E_RNA) where: Base-Base interactions energy: -399.103 where: short stacking energy: -154.688 Base-Backbone interact. energy: 5.203 local terms energy: -198.316663 where: bonds (distance) C4'-P energy: -39.885 bonds (distance) P-C4' energy: -47.164 flat angles C4'-P-C4' energy: -36.095 flat angles P-C4'-P energy: -31.628 tors. eta vs tors. theta energy: -43.545 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 200 Temperature: 0.950000 Total energy: -720.590308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.590308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.390308 (E_RNA) where: Base-Base interactions energy: -401.452 where: short stacking energy: -155.997 Base-Backbone interact. energy: 3.024 local terms energy: -197.961940 where: bonds (distance) C4'-P energy: -39.992 bonds (distance) P-C4' energy: -47.263 flat angles C4'-P-C4' energy: -34.589 flat angles P-C4'-P energy: -32.889 tors. eta vs tors. theta energy: -43.229 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 200 Temperature: 1.000000 Total energy: -721.733839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.733839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.533839 (E_RNA) where: Base-Base interactions energy: -407.176 where: short stacking energy: -150.300 Base-Backbone interact. energy: 5.240 local terms energy: -195.597342 where: bonds (distance) C4'-P energy: -38.626 bonds (distance) P-C4' energy: -47.943 flat angles C4'-P-C4' energy: -33.695 flat angles P-C4'-P energy: -34.068 tors. eta vs tors. theta energy: -41.266 Dist. restrs. and SS energy: -124.200 (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: 1 ===================================== Write number: 200 Temperature: 1.050000 Total energy: -708.777394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.777394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.577394 (E_RNA) where: Base-Base interactions energy: -391.831 where: short stacking energy: -151.941 Base-Backbone interact. energy: 4.637 local terms energy: -197.382683 where: bonds (distance) C4'-P energy: -40.116 bonds (distance) P-C4' energy: -47.489 flat angles C4'-P-C4' energy: -35.806 flat angles P-C4'-P energy: -33.564 tors. eta vs tors. theta energy: -40.408 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 200 Temperature: 1.100000 Total energy: -716.517783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.517783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.317783 (E_RNA) where: Base-Base interactions energy: -397.866 where: short stacking energy: -153.752 Base-Backbone interact. energy: 5.297 local terms energy: -199.748414 where: bonds (distance) C4'-P energy: -39.103 bonds (distance) P-C4' energy: -46.614 flat angles C4'-P-C4' energy: -36.573 flat angles P-C4'-P energy: -34.489 tors. eta vs tors. theta energy: -42.969 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 200 Temperature: 1.150000 Total energy: -703.028801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.028801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.828801 (E_RNA) where: Base-Base interactions energy: -391.464 where: short stacking energy: -151.683 Base-Backbone interact. energy: 5.276 local terms energy: -192.641515 where: bonds (distance) C4'-P energy: -38.813 bonds (distance) P-C4' energy: -46.378 flat angles C4'-P-C4' energy: -34.313 flat angles P-C4'-P energy: -33.308 tors. eta vs tors. theta energy: -39.831 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 200 Temperature: 1.200000 Total energy: -710.677797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.677797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.477797 (E_RNA) where: Base-Base interactions energy: -397.343 where: short stacking energy: -154.544 Base-Backbone interact. energy: 5.441 local terms energy: -194.575735 where: bonds (distance) C4'-P energy: -38.758 bonds (distance) P-C4' energy: -46.872 flat angles C4'-P-C4' energy: -35.620 flat angles P-C4'-P energy: -31.660 tors. eta vs tors. theta energy: -41.666 Dist. restrs. and SS energy: -124.200 (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: 200 Temperature: 1.250000 Total energy: -703.487678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.487678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.287678 (E_RNA) where: Base-Base interactions energy: -393.667 where: short stacking energy: -148.140 Base-Backbone interact. energy: 5.626 local terms energy: -191.246842 where: bonds (distance) C4'-P energy: -39.868 bonds (distance) P-C4' energy: -47.164 flat angles C4'-P-C4' energy: -34.934 flat angles P-C4'-P energy: -29.296 tors. eta vs tors. theta energy: -39.985 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 200 Temperature: 1.300000 Total energy: -706.473422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.473422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.273422 (E_RNA) where: Base-Base interactions energy: -394.834 where: short stacking energy: -145.304 Base-Backbone interact. energy: 6.119 local terms energy: -193.558231 where: bonds (distance) C4'-P energy: -38.092 bonds (distance) P-C4' energy: -47.259 flat angles C4'-P-C4' energy: -33.451 flat angles P-C4'-P energy: -32.674 tors. eta vs tors. theta energy: -42.081 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 200 Temperature: 1.350000 Total energy: -714.838106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.838106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.638106 (E_RNA) where: Base-Base interactions energy: -396.591 where: short stacking energy: -155.242 Base-Backbone interact. energy: 4.970 local terms energy: -199.017506 where: bonds (distance) C4'-P energy: -39.433 bonds (distance) P-C4' energy: -47.685 flat angles C4'-P-C4' energy: -35.622 flat angles P-C4'-P energy: -32.910 tors. eta vs tors. theta energy: -43.368 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 201 Temperature: 0.900000 Total energy: -716.595512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.595512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.395512 (E_RNA) where: Base-Base interactions energy: -400.019 where: short stacking energy: -152.876 Base-Backbone interact. energy: 4.531 local terms energy: -196.907411 where: bonds (distance) C4'-P energy: -39.877 bonds (distance) P-C4' energy: -46.244 flat angles C4'-P-C4' energy: -34.977 flat angles P-C4'-P energy: -33.341 tors. eta vs tors. theta energy: -42.469 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 201 Temperature: 0.950000 Total energy: -721.737321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.737321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.537321 (E_RNA) where: Base-Base interactions energy: -407.028 where: short stacking energy: -148.956 Base-Backbone interact. energy: 5.289 local terms energy: -195.797693 where: bonds (distance) C4'-P energy: -39.823 bonds (distance) P-C4' energy: -47.707 flat angles C4'-P-C4' energy: -34.504 flat angles P-C4'-P energy: -33.120 tors. eta vs tors. theta energy: -40.644 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 201 Temperature: 1.000000 Total energy: -712.985476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.985476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.785476 (E_RNA) where: Base-Base interactions energy: -395.697 where: short stacking energy: -152.040 Base-Backbone interact. energy: 5.464 local terms energy: -198.552164 where: bonds (distance) C4'-P energy: -38.697 bonds (distance) P-C4' energy: -47.918 flat angles C4'-P-C4' energy: -35.490 flat angles P-C4'-P energy: -32.181 tors. eta vs tors. theta energy: -44.267 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 201 Temperature: 1.050000 Total energy: -713.503735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.503735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.303735 (E_RNA) where: Base-Base interactions energy: -401.426 where: short stacking energy: -145.558 Base-Backbone interact. energy: 5.857 local terms energy: -193.734254 where: bonds (distance) C4'-P energy: -39.143 bonds (distance) P-C4' energy: -46.536 flat angles C4'-P-C4' energy: -36.287 flat angles P-C4'-P energy: -30.427 tors. eta vs tors. theta energy: -41.341 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 201 Temperature: 1.100000 Total energy: -711.954137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.954137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.754137 (E_RNA) where: Base-Base interactions energy: -395.304 where: short stacking energy: -153.699 Base-Backbone interact. energy: 3.590 local terms energy: -196.039982 where: bonds (distance) C4'-P energy: -39.487 bonds (distance) P-C4' energy: -46.403 flat angles C4'-P-C4' energy: -33.386 flat angles P-C4'-P energy: -33.233 tors. eta vs tors. theta energy: -43.531 Dist. restrs. and SS energy: -124.200 (S_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: 201 Temperature: 1.150000 Total energy: -707.363076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.363076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.163076 (E_RNA) where: Base-Base interactions energy: -388.720 where: short stacking energy: -146.203 Base-Backbone interact. energy: 5.449 local terms energy: -199.891955 where: bonds (distance) C4'-P energy: -40.116 bonds (distance) P-C4' energy: -47.403 flat angles C4'-P-C4' energy: -33.947 flat angles P-C4'-P energy: -35.185 tors. eta vs tors. theta energy: -43.241 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 201 Temperature: 1.200000 Total energy: -715.028931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.028931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.828931 (E_RNA) where: Base-Base interactions energy: -404.491 where: short stacking energy: -147.828 Base-Backbone interact. energy: 4.740 local terms energy: -191.077953 where: bonds (distance) C4'-P energy: -39.094 bonds (distance) P-C4' energy: -45.148 flat angles C4'-P-C4' energy: -33.642 flat angles P-C4'-P energy: -32.529 tors. eta vs tors. theta energy: -40.666 Dist. restrs. and SS energy: -124.200 (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: 201 Temperature: 1.250000 Total energy: -697.397190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.397190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.197190 (E_RNA) where: Base-Base interactions energy: -388.026 where: short stacking energy: -143.230 Base-Backbone interact. energy: 5.396 local terms energy: -190.567097 where: bonds (distance) C4'-P energy: -36.876 bonds (distance) P-C4' energy: -46.698 flat angles C4'-P-C4' energy: -34.592 flat angles P-C4'-P energy: -33.678 tors. eta vs tors. theta energy: -38.723 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 201 Temperature: 1.300000 Total energy: -710.272545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.272545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.072545 (E_RNA) where: Base-Base interactions energy: -394.006 where: short stacking energy: -152.658 Base-Backbone interact. energy: 5.434 local terms energy: -197.500184 where: bonds (distance) C4'-P energy: -39.591 bonds (distance) P-C4' energy: -46.670 flat angles C4'-P-C4' energy: -34.795 flat angles P-C4'-P energy: -33.778 tors. eta vs tors. theta energy: -42.666 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 201 Temperature: 1.350000 Total energy: -701.726189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.726189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.526189 (E_RNA) where: Base-Base interactions energy: -385.035 where: short stacking energy: -147.906 Base-Backbone interact. energy: 5.175 local terms energy: -197.666307 where: bonds (distance) C4'-P energy: -39.102 bonds (distance) P-C4' energy: -48.172 flat angles C4'-P-C4' energy: -36.096 flat angles P-C4'-P energy: -34.568 tors. eta vs tors. theta energy: -39.728 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 202 Temperature: 0.900000 Total energy: -722.256467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.256467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.056467 (E_RNA) where: Base-Base interactions energy: -410.066 where: short stacking energy: -149.692 Base-Backbone interact. energy: 5.288 local terms energy: -193.278300 where: bonds (distance) C4'-P energy: -40.340 bonds (distance) P-C4' energy: -47.399 flat angles C4'-P-C4' energy: -32.466 flat angles P-C4'-P energy: -32.179 tors. eta vs tors. theta energy: -40.894 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 202 Temperature: 0.950000 Total energy: -718.577883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.577883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.377883 (E_RNA) where: Base-Base interactions energy: -402.010 where: short stacking energy: -157.393 Base-Backbone interact. energy: 5.476 local terms energy: -197.843555 where: bonds (distance) C4'-P energy: -40.240 bonds (distance) P-C4' energy: -47.002 flat angles C4'-P-C4' energy: -34.881 flat angles P-C4'-P energy: -32.346 tors. eta vs tors. theta energy: -43.375 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 202 Temperature: 1.000000 Total energy: -714.795604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.795604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.595604 (E_RNA) where: Base-Base interactions energy: -401.270 where: short stacking energy: -153.154 Base-Backbone interact. energy: 5.446 local terms energy: -194.771849 where: bonds (distance) C4'-P energy: -39.930 bonds (distance) P-C4' energy: -46.382 flat angles C4'-P-C4' energy: -32.467 flat angles P-C4'-P energy: -31.101 tors. eta vs tors. theta energy: -44.893 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 202 Temperature: 1.050000 Total energy: -716.420603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.420603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.220603 (E_RNA) where: Base-Base interactions energy: -397.302 where: short stacking energy: -153.479 Base-Backbone interact. energy: 4.724 local terms energy: -199.642091 where: bonds (distance) C4'-P energy: -40.472 bonds (distance) P-C4' energy: -46.744 flat angles C4'-P-C4' energy: -34.956 flat angles P-C4'-P energy: -33.856 tors. eta vs tors. theta energy: -43.614 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 202 Temperature: 1.100000 Total energy: -700.898460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.898460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.698460 (E_RNA) where: Base-Base interactions energy: -391.558 where: short stacking energy: -146.008 Base-Backbone interact. energy: 5.436 local terms energy: -190.576873 where: bonds (distance) C4'-P energy: -38.792 bonds (distance) P-C4' energy: -46.747 flat angles C4'-P-C4' energy: -36.304 flat angles P-C4'-P energy: -30.808 tors. eta vs tors. theta energy: -37.926 Dist. restrs. and SS energy: -124.200 (S_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: 202 Temperature: 1.150000 Total energy: -711.938499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.938499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.738499 (E_RNA) where: Base-Base interactions energy: -399.760 where: short stacking energy: -155.836 Base-Backbone interact. energy: 5.858 local terms energy: -193.835973 where: bonds (distance) C4'-P energy: -38.680 bonds (distance) P-C4' energy: -46.962 flat angles C4'-P-C4' energy: -35.371 flat angles P-C4'-P energy: -30.047 tors. eta vs tors. theta energy: -42.775 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 202 Temperature: 1.200000 Total energy: -707.434578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.434578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.234578 (E_RNA) where: Base-Base interactions energy: -393.972 where: short stacking energy: -139.984 Base-Backbone interact. energy: 5.274 local terms energy: -194.536930 where: bonds (distance) C4'-P energy: -38.581 bonds (distance) P-C4' energy: -47.492 flat angles C4'-P-C4' energy: -35.933 flat angles P-C4'-P energy: -32.546 tors. eta vs tors. theta energy: -39.986 Dist. restrs. and SS energy: -124.200 (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: 10 ===================================== Write number: 202 Temperature: 1.250000 Total energy: -702.744220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.744220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.544220 (E_RNA) where: Base-Base interactions energy: -390.228 where: short stacking energy: -142.644 Base-Backbone interact. energy: 5.256 local terms energy: -193.572046 where: bonds (distance) C4'-P energy: -38.871 bonds (distance) P-C4' energy: -47.657 flat angles C4'-P-C4' energy: -35.287 flat angles P-C4'-P energy: -32.318 tors. eta vs tors. theta energy: -39.440 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 202 Temperature: 1.300000 Total energy: -705.537429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.537429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.337429 (E_RNA) where: Base-Base interactions energy: -390.608 where: short stacking energy: -144.148 Base-Backbone interact. energy: 5.341 local terms energy: -196.069886 where: bonds (distance) C4'-P energy: -39.441 bonds (distance) P-C4' energy: -46.872 flat angles C4'-P-C4' energy: -36.262 flat angles P-C4'-P energy: -32.962 tors. eta vs tors. theta energy: -40.533 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 202 Temperature: 1.350000 Total energy: -700.512250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.512250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.312250 (E_RNA) where: Base-Base interactions energy: -387.677 where: short stacking energy: -146.377 Base-Backbone interact. energy: 4.387 local terms energy: -193.021832 where: bonds (distance) C4'-P energy: -36.816 bonds (distance) P-C4' energy: -47.943 flat angles C4'-P-C4' energy: -34.931 flat angles P-C4'-P energy: -31.940 tors. eta vs tors. theta energy: -41.392 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 203 Temperature: 0.900000 Total energy: -723.647466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.647466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.447466 (E_RNA) where: Base-Base interactions energy: -408.750 where: short stacking energy: -149.213 Base-Backbone interact. energy: 5.198 local terms energy: -195.896367 where: bonds (distance) C4'-P energy: -38.050 bonds (distance) P-C4' energy: -47.474 flat angles C4'-P-C4' energy: -35.446 flat angles P-C4'-P energy: -33.734 tors. eta vs tors. theta energy: -41.191 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 203 Temperature: 0.950000 Total energy: -717.662975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.662975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.462975 (E_RNA) where: Base-Base interactions energy: -397.255 where: short stacking energy: -154.242 Base-Backbone interact. energy: 5.210 local terms energy: -201.418088 where: bonds (distance) C4'-P energy: -40.079 bonds (distance) P-C4' energy: -48.182 flat angles C4'-P-C4' energy: -36.742 flat angles P-C4'-P energy: -33.137 tors. eta vs tors. theta energy: -43.277 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 203 Temperature: 1.000000 Total energy: -715.326644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.326644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.126644 (E_RNA) where: Base-Base interactions energy: -399.366 where: short stacking energy: -155.738 Base-Backbone interact. energy: 4.642 local terms energy: -196.402259 where: bonds (distance) C4'-P energy: -40.001 bonds (distance) P-C4' energy: -47.397 flat angles C4'-P-C4' energy: -33.559 flat angles P-C4'-P energy: -32.979 tors. eta vs tors. theta energy: -42.467 Dist. restrs. and SS energy: -124.200 (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: 1 ===================================== Write number: 203 Temperature: 1.050000 Total energy: -711.894962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.894962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.694962 (E_RNA) where: Base-Base interactions energy: -394.111 where: short stacking energy: -148.168 Base-Backbone interact. energy: 5.313 local terms energy: -198.897171 where: bonds (distance) C4'-P energy: -40.063 bonds (distance) P-C4' energy: -47.685 flat angles C4'-P-C4' energy: -34.290 flat angles P-C4'-P energy: -34.246 tors. eta vs tors. theta energy: -42.614 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 203 Temperature: 1.100000 Total energy: -716.887288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.887288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.687288 (E_RNA) where: Base-Base interactions energy: -398.168 where: short stacking energy: -154.588 Base-Backbone interact. energy: 5.181 local terms energy: -199.699635 where: bonds (distance) C4'-P energy: -40.232 bonds (distance) P-C4' energy: -47.682 flat angles C4'-P-C4' energy: -35.139 flat angles P-C4'-P energy: -33.342 tors. eta vs tors. theta energy: -43.305 Dist. restrs. and SS energy: -124.200 (S_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: 203 Temperature: 1.150000 Total energy: -707.641259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.641259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.441259 (E_RNA) where: Base-Base interactions energy: -391.909 where: short stacking energy: -144.238 Base-Backbone interact. energy: 5.356 local terms energy: -196.887811 where: bonds (distance) C4'-P energy: -38.154 bonds (distance) P-C4' energy: -47.921 flat angles C4'-P-C4' energy: -36.092 flat angles P-C4'-P energy: -34.412 tors. eta vs tors. theta energy: -40.308 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 203 Temperature: 1.200000 Total energy: -711.799578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.799578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.599578 (E_RNA) where: Base-Base interactions energy: -393.842 where: short stacking energy: -154.643 Base-Backbone interact. energy: 4.989 local terms energy: -198.746724 where: bonds (distance) C4'-P energy: -40.356 bonds (distance) P-C4' energy: -47.707 flat angles C4'-P-C4' energy: -35.574 flat angles P-C4'-P energy: -31.503 tors. eta vs tors. theta energy: -43.607 Dist. restrs. and SS energy: -124.200 (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: 6 ===================================== Write number: 203 Temperature: 1.250000 Total energy: -709.058470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.058470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.858470 (E_RNA) where: Base-Base interactions energy: -393.588 where: short stacking energy: -153.170 Base-Backbone interact. energy: 5.318 local terms energy: -196.588008 where: bonds (distance) C4'-P energy: -39.031 bonds (distance) P-C4' energy: -46.872 flat angles C4'-P-C4' energy: -35.684 flat angles P-C4'-P energy: -31.392 tors. eta vs tors. theta energy: -43.608 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 203 Temperature: 1.300000 Total energy: -706.468717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.468717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.268717 (E_RNA) where: Base-Base interactions energy: -396.512 where: short stacking energy: -149.623 Base-Backbone interact. energy: 5.423 local terms energy: -191.179467 where: bonds (distance) C4'-P energy: -36.341 bonds (distance) P-C4' energy: -47.499 flat angles C4'-P-C4' energy: -34.785 flat angles P-C4'-P energy: -32.649 tors. eta vs tors. theta energy: -39.906 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 203 Temperature: 1.350000 Total energy: -700.883171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.883171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.683171 (E_RNA) where: Base-Base interactions energy: -381.904 where: short stacking energy: -147.104 Base-Backbone interact. energy: 5.268 local terms energy: -200.047561 where: bonds (distance) C4'-P energy: -39.085 bonds (distance) P-C4' energy: -47.918 flat angles C4'-P-C4' energy: -36.978 flat angles P-C4'-P energy: -34.462 tors. eta vs tors. theta energy: -41.604 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 204 Temperature: 0.900000 Total energy: -717.841424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.841424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.641424 (E_RNA) where: Base-Base interactions energy: -405.663 where: short stacking energy: -145.378 Base-Backbone interact. energy: 4.681 local terms energy: -192.660048 where: bonds (distance) C4'-P energy: -38.999 bonds (distance) P-C4' energy: -47.943 flat angles C4'-P-C4' energy: -33.694 flat angles P-C4'-P energy: -33.082 tors. eta vs tors. theta energy: -38.943 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 204 Temperature: 0.950000 Total energy: -723.442399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.442399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.242399 (E_RNA) where: Base-Base interactions energy: -409.220 where: short stacking energy: -148.634 Base-Backbone interact. energy: 4.851 local terms energy: -194.873884 where: bonds (distance) C4'-P energy: -38.418 bonds (distance) P-C4' energy: -47.259 flat angles C4'-P-C4' energy: -34.957 flat angles P-C4'-P energy: -33.149 tors. eta vs tors. theta energy: -41.090 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 204 Temperature: 1.000000 Total energy: -714.478049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.478049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.278049 (E_RNA) where: Base-Base interactions energy: -396.707 where: short stacking energy: -153.630 Base-Backbone interact. energy: 5.302 local terms energy: -198.873269 where: bonds (distance) C4'-P energy: -38.751 bonds (distance) P-C4' energy: -47.231 flat angles C4'-P-C4' energy: -36.636 flat angles P-C4'-P energy: -33.357 tors. eta vs tors. theta energy: -42.899 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 204 Temperature: 1.050000 Total energy: -713.265049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.265049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.065049 (E_RNA) where: Base-Base interactions energy: -395.843 where: short stacking energy: -150.224 Base-Backbone interact. energy: 5.305 local terms energy: -198.526966 where: bonds (distance) C4'-P energy: -39.467 bonds (distance) P-C4' energy: -47.707 flat angles C4'-P-C4' energy: -36.889 flat angles P-C4'-P energy: -32.855 tors. eta vs tors. theta energy: -41.609 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 204 Temperature: 1.100000 Total energy: -707.684064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.684064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.484064 (E_RNA) where: Base-Base interactions energy: -389.967 where: short stacking energy: -151.844 Base-Backbone interact. energy: 5.352 local terms energy: -198.868536 where: bonds (distance) C4'-P energy: -39.023 bonds (distance) P-C4' energy: -47.689 flat angles C4'-P-C4' energy: -35.795 flat angles P-C4'-P energy: -33.958 tors. eta vs tors. theta energy: -42.404 Dist. restrs. and SS energy: -124.200 (S_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: 204 Temperature: 1.150000 Total energy: -712.391905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.391905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.191905 (E_RNA) where: Base-Base interactions energy: -394.011 where: short stacking energy: -153.901 Base-Backbone interact. energy: 5.665 local terms energy: -199.846452 where: bonds (distance) C4'-P energy: -39.309 bonds (distance) P-C4' energy: -47.707 flat angles C4'-P-C4' energy: -35.033 flat angles P-C4'-P energy: -35.042 tors. eta vs tors. theta energy: -42.756 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 204 Temperature: 1.200000 Total energy: -709.701113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.701113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.501113 (E_RNA) where: Base-Base interactions energy: -397.056 where: short stacking energy: -154.065 Base-Backbone interact. energy: 5.428 local terms energy: -193.872954 where: bonds (distance) C4'-P energy: -38.873 bonds (distance) P-C4' energy: -47.925 flat angles C4'-P-C4' energy: -33.916 flat angles P-C4'-P energy: -31.870 tors. eta vs tors. theta energy: -41.289 Dist. restrs. and SS energy: -124.200 (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: 3 ===================================== Write number: 204 Temperature: 1.250000 Total energy: -701.594789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.594789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.394789 (E_RNA) where: Base-Base interactions energy: -388.278 where: short stacking energy: -145.664 Base-Backbone interact. energy: 5.302 local terms energy: -194.418480 where: bonds (distance) C4'-P energy: -39.289 bonds (distance) P-C4' energy: -46.002 flat angles C4'-P-C4' energy: -34.671 flat angles P-C4'-P energy: -31.093 tors. eta vs tors. theta energy: -43.363 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 204 Temperature: 1.300000 Total energy: -711.883510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.883510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.683510 (E_RNA) where: Base-Base interactions energy: -399.370 where: short stacking energy: -155.484 Base-Backbone interact. energy: 5.441 local terms energy: -193.753703 where: bonds (distance) C4'-P energy: -37.607 bonds (distance) P-C4' energy: -46.747 flat angles C4'-P-C4' energy: -35.190 flat angles P-C4'-P energy: -32.076 tors. eta vs tors. theta energy: -42.133 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 204 Temperature: 1.350000 Total energy: -706.396754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.396754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.196754 (E_RNA) where: Base-Base interactions energy: -393.987 where: short stacking energy: -148.921 Base-Backbone interact. energy: 5.168 local terms energy: -193.378185 where: bonds (distance) C4'-P energy: -38.908 bonds (distance) P-C4' energy: -45.008 flat angles C4'-P-C4' energy: -34.506 flat angles P-C4'-P energy: -32.430 tors. eta vs tors. theta energy: -42.526 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 205 Temperature: 0.900000 Total energy: -709.980008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.980008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.780008 (E_RNA) where: Base-Base interactions energy: -392.576 where: short stacking energy: -144.690 Base-Backbone interact. energy: 4.953 local terms energy: -198.156505 where: bonds (distance) C4'-P energy: -39.513 bonds (distance) P-C4' energy: -47.918 flat angles C4'-P-C4' energy: -36.479 flat angles P-C4'-P energy: -32.590 tors. eta vs tors. theta energy: -41.656 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 205 Temperature: 0.950000 Total energy: -725.012316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.012316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.812316 (E_RNA) where: Base-Base interactions energy: -407.149 where: short stacking energy: -149.796 Base-Backbone interact. energy: 5.365 local terms energy: -199.027712 where: bonds (distance) C4'-P energy: -39.823 bonds (distance) P-C4' energy: -47.235 flat angles C4'-P-C4' energy: -36.423 flat angles P-C4'-P energy: -34.112 tors. eta vs tors. theta energy: -41.435 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 205 Temperature: 1.000000 Total energy: -716.048241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.048241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.848241 (E_RNA) where: Base-Base interactions energy: -401.887 where: short stacking energy: -158.526 Base-Backbone interact. energy: 5.474 local terms energy: -195.435893 where: bonds (distance) C4'-P energy: -39.085 bonds (distance) P-C4' energy: -46.717 flat angles C4'-P-C4' energy: -36.335 flat angles P-C4'-P energy: -29.878 tors. eta vs tors. theta energy: -43.420 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 205 Temperature: 1.050000 Total energy: -720.186503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.186503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.986503 (E_RNA) where: Base-Base interactions energy: -401.627 where: short stacking energy: -155.070 Base-Backbone interact. energy: 5.296 local terms energy: -199.655352 where: bonds (distance) C4'-P energy: -39.495 bonds (distance) P-C4' energy: -47.918 flat angles C4'-P-C4' energy: -35.680 flat angles P-C4'-P energy: -33.274 tors. eta vs tors. theta energy: -43.288 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 205 Temperature: 1.100000 Total energy: -709.868418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.868418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.668418 (E_RNA) where: Base-Base interactions energy: -392.757 where: short stacking energy: -145.384 Base-Backbone interact. energy: 4.926 local terms energy: -197.837788 where: bonds (distance) C4'-P energy: -38.356 bonds (distance) P-C4' energy: -47.943 flat angles C4'-P-C4' energy: -35.747 flat angles P-C4'-P energy: -32.489 tors. eta vs tors. theta energy: -43.303 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 205 Temperature: 1.150000 Total energy: -708.263437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.263437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.063437 (E_RNA) where: Base-Base interactions energy: -390.122 where: short stacking energy: -148.865 Base-Backbone interact. energy: 5.245 local terms energy: -199.186901 where: bonds (distance) C4'-P energy: -40.249 bonds (distance) P-C4' energy: -47.492 flat angles C4'-P-C4' energy: -34.864 flat angles P-C4'-P energy: -34.715 tors. eta vs tors. theta energy: -41.867 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 205 Temperature: 1.200000 Total energy: -710.329092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.329092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.129092 (E_RNA) where: Base-Base interactions energy: -396.165 where: short stacking energy: -154.209 Base-Backbone interact. energy: 5.328 local terms energy: -195.292076 where: bonds (distance) C4'-P energy: -39.244 bonds (distance) P-C4' energy: -47.235 flat angles C4'-P-C4' energy: -36.232 flat angles P-C4'-P energy: -32.184 tors. eta vs tors. theta energy: -40.397 Dist. restrs. and SS energy: -124.200 (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: 4 ===================================== Write number: 205 Temperature: 1.250000 Total energy: -707.560097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.560097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.360097 (E_RNA) where: Base-Base interactions energy: -393.400 where: short stacking energy: -145.246 Base-Backbone interact. energy: 5.183 local terms energy: -195.143399 where: bonds (distance) C4'-P energy: -39.085 bonds (distance) P-C4' energy: -46.998 flat angles C4'-P-C4' energy: -35.319 flat angles P-C4'-P energy: -32.957 tors. eta vs tors. theta energy: -40.784 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 205 Temperature: 1.300000 Total energy: -702.975091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.975091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.775091 (E_RNA) where: Base-Base interactions energy: -389.284 where: short stacking energy: -153.092 Base-Backbone interact. energy: 5.257 local terms energy: -194.748555 where: bonds (distance) C4'-P energy: -38.957 bonds (distance) P-C4' energy: -46.809 flat angles C4'-P-C4' energy: -34.809 flat angles P-C4'-P energy: -30.807 tors. eta vs tors. theta energy: -43.367 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 205 Temperature: 1.350000 Total energy: -701.503582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.503582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.303582 (E_RNA) where: Base-Base interactions energy: -389.909 where: short stacking energy: -148.108 Base-Backbone interact. energy: 5.033 local terms energy: -192.428224 where: bonds (distance) C4'-P energy: -37.781 bonds (distance) P-C4' energy: -48.172 flat angles C4'-P-C4' energy: -33.244 flat angles P-C4'-P energy: -33.057 tors. eta vs tors. theta energy: -40.175 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 206 Temperature: 0.900000 Total energy: -721.557138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.557138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.357138 (E_RNA) where: Base-Base interactions energy: -405.286 where: short stacking energy: -149.982 Base-Backbone interact. energy: 5.272 local terms energy: -197.343064 where: bonds (distance) C4'-P energy: -38.854 bonds (distance) P-C4' energy: -46.376 flat angles C4'-P-C4' energy: -37.008 flat angles P-C4'-P energy: -33.067 tors. eta vs tors. theta energy: -42.039 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 206 Temperature: 0.950000 Total energy: -713.550460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.550460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.350460 (E_RNA) where: Base-Base interactions energy: -396.847 where: short stacking energy: -150.540 Base-Backbone interact. energy: 5.425 local terms energy: -197.928840 where: bonds (distance) C4'-P energy: -39.147 bonds (distance) P-C4' energy: -47.915 flat angles C4'-P-C4' energy: -34.144 flat angles P-C4'-P energy: -33.671 tors. eta vs tors. theta energy: -43.052 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 206 Temperature: 1.000000 Total energy: -717.398202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.398202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.198202 (E_RNA) where: Base-Base interactions energy: -396.938 where: short stacking energy: -154.888 Base-Backbone interact. energy: 4.921 local terms energy: -201.181116 where: bonds (distance) C4'-P energy: -40.348 bonds (distance) P-C4' energy: -47.685 flat angles C4'-P-C4' energy: -36.037 flat angles P-C4'-P energy: -33.819 tors. eta vs tors. theta energy: -43.291 Dist. restrs. and SS energy: -124.200 (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: 1 ===================================== Write number: 206 Temperature: 1.050000 Total energy: -709.378262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.378262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.178262 (E_RNA) where: Base-Base interactions energy: -394.783 where: short stacking energy: -148.448 Base-Backbone interact. energy: 5.077 local terms energy: -195.472491 where: bonds (distance) C4'-P energy: -39.147 bonds (distance) P-C4' energy: -47.235 flat angles C4'-P-C4' energy: -36.086 flat angles P-C4'-P energy: -32.976 tors. eta vs tors. theta energy: -40.029 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 206 Temperature: 1.100000 Total energy: -712.023548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.023548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.823548 (E_RNA) where: Base-Base interactions energy: -397.541 where: short stacking energy: -151.346 Base-Backbone interact. energy: 5.326 local terms energy: -195.608816 where: bonds (distance) C4'-P energy: -39.190 bonds (distance) P-C4' energy: -46.605 flat angles C4'-P-C4' energy: -37.008 flat angles P-C4'-P energy: -30.310 tors. eta vs tors. theta energy: -42.496 Dist. restrs. and SS energy: -124.200 (S_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: 206 Temperature: 1.150000 Total energy: -719.378897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.378897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.178897 (E_RNA) where: Base-Base interactions energy: -403.857 where: short stacking energy: -146.922 Base-Backbone interact. energy: 4.855 local terms energy: -196.177506 where: bonds (distance) C4'-P energy: -39.193 bonds (distance) P-C4' energy: -47.664 flat angles C4'-P-C4' energy: -34.786 flat angles P-C4'-P energy: -31.787 tors. eta vs tors. theta energy: -42.749 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 206 Temperature: 1.200000 Total energy: -709.720731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.720731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.520731 (E_RNA) where: Base-Base interactions energy: -398.997 where: short stacking energy: -153.090 Base-Backbone interact. energy: 5.674 local terms energy: -192.197944 where: bonds (distance) C4'-P energy: -37.611 bonds (distance) P-C4' energy: -47.244 flat angles C4'-P-C4' energy: -36.370 flat angles P-C4'-P energy: -28.924 tors. eta vs tors. theta energy: -42.049 Dist. restrs. and SS energy: -124.200 (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: 5 ===================================== Write number: 206 Temperature: 1.250000 Total energy: -716.428197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.428197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.228197 (E_RNA) where: Base-Base interactions energy: -401.607 where: short stacking energy: -146.676 Base-Backbone interact. energy: 5.352 local terms energy: -195.973155 where: bonds (distance) C4'-P energy: -38.271 bonds (distance) P-C4' energy: -46.809 flat angles C4'-P-C4' energy: -35.238 flat angles P-C4'-P energy: -34.657 tors. eta vs tors. theta energy: -40.999 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 206 Temperature: 1.300000 Total energy: -704.175005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.175005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.975005 (E_RNA) where: Base-Base interactions energy: -388.186 where: short stacking energy: -151.100 Base-Backbone interact. energy: 5.307 local terms energy: -197.096282 where: bonds (distance) C4'-P energy: -38.742 bonds (distance) P-C4' energy: -47.231 flat angles C4'-P-C4' energy: -35.515 flat angles P-C4'-P energy: -32.375 tors. eta vs tors. theta energy: -43.234 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 206 Temperature: 1.350000 Total energy: -709.294616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.294616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.094616 (E_RNA) where: Base-Base interactions energy: -400.329 where: short stacking energy: -148.731 Base-Backbone interact. energy: 5.303 local terms energy: -190.068921 where: bonds (distance) C4'-P energy: -37.293 bonds (distance) P-C4' energy: -47.946 flat angles C4'-P-C4' energy: -35.756 flat angles P-C4'-P energy: -29.281 tors. eta vs tors. theta energy: -39.792 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 207 Temperature: 0.900000 Total energy: -720.942481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.942481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.742481 (E_RNA) where: Base-Base interactions energy: -406.458 where: short stacking energy: -145.906 Base-Backbone interact. energy: 5.045 local terms energy: -195.329314 where: bonds (distance) C4'-P energy: -39.193 bonds (distance) P-C4' energy: -47.915 flat angles C4'-P-C4' energy: -35.011 flat angles P-C4'-P energy: -33.965 tors. eta vs tors. theta energy: -39.246 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 207 Temperature: 0.950000 Total energy: -708.347414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.347414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.147414 (E_RNA) where: Base-Base interactions energy: -389.779 where: short stacking energy: -152.753 Base-Backbone interact. energy: 4.750 local terms energy: -199.118629 where: bonds (distance) C4'-P energy: -38.348 bonds (distance) P-C4' energy: -47.925 flat angles C4'-P-C4' energy: -35.580 flat angles P-C4'-P energy: -34.075 tors. eta vs tors. theta energy: -43.191 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 207 Temperature: 1.000000 Total energy: -696.885766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.885766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.685766 (E_RNA) where: Base-Base interactions energy: -385.152 where: short stacking energy: -147.037 Base-Backbone interact. energy: 5.419 local terms energy: -192.953160 where: bonds (distance) C4'-P energy: -38.233 bonds (distance) P-C4' energy: -47.244 flat angles C4'-P-C4' energy: -36.068 flat angles P-C4'-P energy: -32.595 tors. eta vs tors. theta energy: -38.814 Dist. restrs. and SS energy: -124.200 (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: 6 ===================================== Write number: 207 Temperature: 1.050000 Total energy: -716.077174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.077174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.877174 (E_RNA) where: Base-Base interactions energy: -400.652 where: short stacking energy: -149.279 Base-Backbone interact. energy: 6.286 local terms energy: -197.511760 where: bonds (distance) C4'-P energy: -39.619 bonds (distance) P-C4' energy: -47.946 flat angles C4'-P-C4' energy: -36.093 flat angles P-C4'-P energy: -32.401 tors. eta vs tors. theta energy: -41.453 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 207 Temperature: 1.100000 Total energy: -708.886479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.886479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.686479 (E_RNA) where: Base-Base interactions energy: -393.696 where: short stacking energy: -143.441 Base-Backbone interact. energy: 4.991 local terms energy: -195.981219 where: bonds (distance) C4'-P energy: -39.397 bonds (distance) P-C4' energy: -46.998 flat angles C4'-P-C4' energy: -36.356 flat angles P-C4'-P energy: -30.958 tors. eta vs tors. theta energy: -42.271 Dist. restrs. and SS energy: -124.200 (S_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: 207 Temperature: 1.150000 Total energy: -708.733194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.733194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.533194 (E_RNA) where: Base-Base interactions energy: -392.914 where: short stacking energy: -152.324 Base-Backbone interact. energy: 5.366 local terms energy: -196.985423 where: bonds (distance) C4'-P energy: -40.063 bonds (distance) P-C4' energy: -47.146 flat angles C4'-P-C4' energy: -35.368 flat angles P-C4'-P energy: -33.267 tors. eta vs tors. theta energy: -41.142 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 207 Temperature: 1.200000 Total energy: -697.278840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.278840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.078840 (E_RNA) where: Base-Base interactions energy: -387.332 where: short stacking energy: -145.478 Base-Backbone interact. energy: 5.579 local terms energy: -191.326247 where: bonds (distance) C4'-P energy: -36.643 bonds (distance) P-C4' energy: -47.915 flat angles C4'-P-C4' energy: -35.456 flat angles P-C4'-P energy: -33.109 tors. eta vs tors. theta energy: -38.204 Dist. restrs. and SS energy: -124.200 (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: 10 ===================================== Write number: 207 Temperature: 1.250000 Total energy: -687.078411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.078411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.878411 (E_RNA) where: Base-Base interactions energy: -374.980 where: short stacking energy: -142.059 Base-Backbone interact. energy: 5.289 local terms energy: -193.187170 where: bonds (distance) C4'-P energy: -39.834 bonds (distance) P-C4' energy: -46.805 flat angles C4'-P-C4' energy: -34.516 flat angles P-C4'-P energy: -34.519 tors. eta vs tors. theta energy: -37.512 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 207 Temperature: 1.300000 Total energy: -692.316725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.316725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.116725 (E_RNA) where: Base-Base interactions energy: -377.461 where: short stacking energy: -141.396 Base-Backbone interact. energy: 5.149 local terms energy: -195.804720 where: bonds (distance) C4'-P energy: -40.356 bonds (distance) P-C4' energy: -47.492 flat angles C4'-P-C4' energy: -35.235 flat angles P-C4'-P energy: -34.177 tors. eta vs tors. theta energy: -38.544 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 207 Temperature: 1.350000 Total energy: -690.480917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.480917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.280917 (E_RNA) where: Base-Base interactions energy: -379.925 where: short stacking energy: -142.859 Base-Backbone interact. energy: 5.241 local terms energy: -191.597668 where: bonds (distance) C4'-P energy: -38.261 bonds (distance) P-C4' energy: -45.896 flat angles C4'-P-C4' energy: -34.598 flat angles P-C4'-P energy: -32.563 tors. eta vs tors. theta energy: -40.280 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 208 Temperature: 0.900000 Total energy: -714.570398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.570398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.370398 (E_RNA) where: Base-Base interactions energy: -397.697 where: short stacking energy: -151.209 Base-Backbone interact. energy: 4.742 local terms energy: -197.414812 where: bonds (distance) C4'-P energy: -39.503 bonds (distance) P-C4' energy: -47.496 flat angles C4'-P-C4' energy: -36.164 flat angles P-C4'-P energy: -29.821 tors. eta vs tors. theta energy: -44.432 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 208 Temperature: 0.950000 Total energy: -713.307874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.307874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.107874 (E_RNA) where: Base-Base interactions energy: -398.817 where: short stacking energy: -148.471 Base-Backbone interact. energy: 5.329 local terms energy: -195.620426 where: bonds (distance) C4'-P energy: -39.761 bonds (distance) P-C4' energy: -46.713 flat angles C4'-P-C4' energy: -35.967 flat angles P-C4'-P energy: -33.457 tors. eta vs tors. theta energy: -39.722 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 208 Temperature: 1.000000 Total energy: -709.249851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.249851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.049851 (E_RNA) where: Base-Base interactions energy: -394.826 where: short stacking energy: -155.483 Base-Backbone interact. energy: 5.303 local terms energy: -195.526215 where: bonds (distance) C4'-P energy: -37.127 bonds (distance) P-C4' energy: -47.689 flat angles C4'-P-C4' energy: -35.632 flat angles P-C4'-P energy: -33.196 tors. eta vs tors. theta energy: -41.882 Dist. restrs. and SS energy: -124.200 (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: 208 Temperature: 1.050000 Total energy: -710.007095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.007095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.807095 (E_RNA) where: Base-Base interactions energy: -390.117 where: short stacking energy: -147.888 Base-Backbone interact. energy: 5.306 local terms energy: -200.996600 where: bonds (distance) C4'-P energy: -39.495 bonds (distance) P-C4' energy: -47.689 flat angles C4'-P-C4' energy: -36.095 flat angles P-C4'-P energy: -34.988 tors. eta vs tors. theta energy: -42.731 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 208 Temperature: 1.100000 Total energy: -704.112453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.112453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.912453 (E_RNA) where: Base-Base interactions energy: -394.667 where: short stacking energy: -149.068 Base-Backbone interact. energy: 5.430 local terms energy: -190.675258 where: bonds (distance) C4'-P energy: -39.955 bonds (distance) P-C4' energy: -46.115 flat angles C4'-P-C4' energy: -33.372 flat angles P-C4'-P energy: -31.005 tors. eta vs tors. theta energy: -40.228 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 208 Temperature: 1.150000 Total energy: -708.425413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.425413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.225413 (E_RNA) where: Base-Base interactions energy: -391.897 where: short stacking energy: -152.764 Base-Backbone interact. energy: 4.982 local terms energy: -197.309850 where: bonds (distance) C4'-P energy: -40.046 bonds (distance) P-C4' energy: -47.939 flat angles C4'-P-C4' energy: -33.818 flat angles P-C4'-P energy: -33.843 tors. eta vs tors. theta energy: -41.664 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 208 Temperature: 1.200000 Total energy: -702.290049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.290049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.090049 (E_RNA) where: Base-Base interactions energy: -390.793 where: short stacking energy: -145.954 Base-Backbone interact. energy: 5.044 local terms energy: -192.341011 where: bonds (distance) C4'-P energy: -36.990 bonds (distance) P-C4' energy: -46.344 flat angles C4'-P-C4' energy: -35.639 flat angles P-C4'-P energy: -33.250 tors. eta vs tors. theta energy: -40.117 Dist. restrs. and SS energy: -124.200 (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: 4 ===================================== Write number: 208 Temperature: 1.250000 Total energy: -706.874074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.874074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.674074 (E_RNA) where: Base-Base interactions energy: -389.653 where: short stacking energy: -143.450 Base-Backbone interact. energy: 5.736 local terms energy: -198.756669 where: bonds (distance) C4'-P energy: -39.727 bonds (distance) P-C4' energy: -47.266 flat angles C4'-P-C4' energy: -35.319 flat angles P-C4'-P energy: -32.559 tors. eta vs tors. theta energy: -43.886 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 208 Temperature: 1.300000 Total energy: -706.722753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.722753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.522753 (E_RNA) where: Base-Base interactions energy: -389.403 where: short stacking energy: -150.560 Base-Backbone interact. energy: 5.445 local terms energy: -198.564453 where: bonds (distance) C4'-P energy: -39.459 bonds (distance) P-C4' energy: -47.915 flat angles C4'-P-C4' energy: -33.544 flat angles P-C4'-P energy: -32.674 tors. eta vs tors. theta energy: -44.974 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 208 Temperature: 1.350000 Total energy: -707.213907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.213907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.013907 (E_RNA) where: Base-Base interactions energy: -396.642 where: short stacking energy: -146.806 Base-Backbone interact. energy: 4.828 local terms energy: -191.199894 where: bonds (distance) C4'-P energy: -36.403 bonds (distance) P-C4' energy: -47.238 flat angles C4'-P-C4' energy: -36.694 flat angles P-C4'-P energy: -30.178 tors. eta vs tors. theta energy: -40.687 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 209 Temperature: 0.900000 Total energy: -717.808589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.808589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.608589 (E_RNA) where: Base-Base interactions energy: -402.467 where: short stacking energy: -151.625 Base-Backbone interact. energy: 5.396 local terms energy: -196.537974 where: bonds (distance) C4'-P energy: -40.249 bonds (distance) P-C4' energy: -47.449 flat angles C4'-P-C4' energy: -33.456 flat angles P-C4'-P energy: -31.335 tors. eta vs tors. theta energy: -44.050 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 209 Temperature: 0.950000 Total energy: -715.837665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.837665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.637665 (E_RNA) where: Base-Base interactions energy: -398.817 where: short stacking energy: -153.991 Base-Backbone interact. energy: 5.222 local terms energy: -198.042929 where: bonds (distance) C4'-P energy: -39.761 bonds (distance) P-C4' energy: -46.378 flat angles C4'-P-C4' energy: -36.024 flat angles P-C4'-P energy: -32.766 tors. eta vs tors. theta energy: -43.115 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 209 Temperature: 1.000000 Total energy: -713.672049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.672049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.472049 (E_RNA) where: Base-Base interactions energy: -396.849 where: short stacking energy: -150.264 Base-Backbone interact. energy: 5.317 local terms energy: -197.939793 where: bonds (distance) C4'-P energy: -39.467 bonds (distance) P-C4' energy: -48.179 flat angles C4'-P-C4' energy: -34.685 flat angles P-C4'-P energy: -32.697 tors. eta vs tors. theta energy: -42.912 Dist. restrs. and SS energy: -124.200 (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: 209 Temperature: 1.050000 Total energy: -713.009904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.009904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.809904 (E_RNA) where: Base-Base interactions energy: -393.710 where: short stacking energy: -150.842 Base-Backbone interact. energy: 5.230 local terms energy: -200.329100 where: bonds (distance) C4'-P energy: -39.467 bonds (distance) P-C4' energy: -47.424 flat angles C4'-P-C4' energy: -37.289 flat angles P-C4'-P energy: -33.389 tors. eta vs tors. theta energy: -42.761 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 209 Temperature: 1.100000 Total energy: -707.069574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.069574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.869574 (E_RNA) where: Base-Base interactions energy: -390.777 where: short stacking energy: -150.966 Base-Backbone interact. energy: 5.422 local terms energy: -197.514477 where: bonds (distance) C4'-P energy: -39.503 bonds (distance) P-C4' energy: -47.263 flat angles C4'-P-C4' energy: -35.401 flat angles P-C4'-P energy: -34.595 tors. eta vs tors. theta energy: -40.752 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 209 Temperature: 1.150000 Total energy: -710.140774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.140774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.940774 (E_RNA) where: Base-Base interactions energy: -395.902 where: short stacking energy: -153.864 Base-Backbone interact. energy: 5.392 local terms energy: -195.431705 where: bonds (distance) C4'-P energy: -37.061 bonds (distance) P-C4' energy: -48.176 flat angles C4'-P-C4' energy: -35.668 flat angles P-C4'-P energy: -31.947 tors. eta vs tors. theta energy: -42.581 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 209 Temperature: 1.200000 Total energy: -705.216664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.216664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.016664 (E_RNA) where: Base-Base interactions energy: -391.045 where: short stacking energy: -143.473 Base-Backbone interact. energy: 5.338 local terms energy: -195.309404 where: bonds (distance) C4'-P energy: -37.496 bonds (distance) P-C4' energy: -47.492 flat angles C4'-P-C4' energy: -35.260 flat angles P-C4'-P energy: -33.266 tors. eta vs tors. theta energy: -41.795 Dist. restrs. and SS energy: -124.200 (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: 4 ===================================== Write number: 209 Temperature: 1.250000 Total energy: -701.445518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.445518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.245518 (E_RNA) where: Base-Base interactions energy: -394.760 where: short stacking energy: -144.048 Base-Backbone interact. energy: 5.431 local terms energy: -187.916925 where: bonds (distance) C4'-P energy: -39.343 bonds (distance) P-C4' energy: -47.167 flat angles C4'-P-C4' energy: -33.088 flat angles P-C4'-P energy: -30.860 tors. eta vs tors. theta energy: -37.460 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 209 Temperature: 1.300000 Total energy: -701.663156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.663156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.463156 (E_RNA) where: Base-Base interactions energy: -385.090 where: short stacking energy: -149.732 Base-Backbone interact. energy: 4.745 local terms energy: -197.118434 where: bonds (distance) C4'-P energy: -39.611 bonds (distance) P-C4' energy: -47.238 flat angles C4'-P-C4' energy: -36.608 flat angles P-C4'-P energy: -33.333 tors. eta vs tors. theta energy: -40.330 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 209 Temperature: 1.350000 Total energy: -711.558059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.558059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.358059 (E_RNA) where: Base-Base interactions energy: -394.024 where: short stacking energy: -145.218 Base-Backbone interact. energy: 4.903 local terms energy: -198.237237 where: bonds (distance) C4'-P energy: -39.181 bonds (distance) P-C4' energy: -46.382 flat angles C4'-P-C4' energy: -36.705 flat angles P-C4'-P energy: -34.492 tors. eta vs tors. theta energy: -41.477 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 210 Temperature: 0.900000 Total energy: -712.802835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.802835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.602835 (E_RNA) where: Base-Base interactions energy: -399.943 where: short stacking energy: -152.483 Base-Backbone interact. energy: 5.266 local terms energy: -193.925788 where: bonds (distance) C4'-P energy: -38.626 bonds (distance) P-C4' energy: -46.611 flat angles C4'-P-C4' energy: -35.052 flat angles P-C4'-P energy: -30.997 tors. eta vs tors. theta energy: -42.639 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 210 Temperature: 0.950000 Total energy: -714.468375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.468375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.268375 (E_RNA) where: Base-Base interactions energy: -396.740 where: short stacking energy: -145.341 Base-Backbone interact. energy: 5.160 local terms energy: -198.688038 where: bonds (distance) C4'-P energy: -39.876 bonds (distance) P-C4' energy: -47.685 flat angles C4'-P-C4' energy: -35.493 flat angles P-C4'-P energy: -33.590 tors. eta vs tors. theta energy: -42.044 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 210 Temperature: 1.000000 Total energy: -711.097547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.097547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.897547 (E_RNA) where: Base-Base interactions energy: -394.870 where: short stacking energy: -153.586 Base-Backbone interact. energy: 4.254 local terms energy: -196.281660 where: bonds (distance) C4'-P energy: -40.249 bonds (distance) P-C4' energy: -46.698 flat angles C4'-P-C4' energy: -34.393 flat angles P-C4'-P energy: -33.087 tors. eta vs tors. theta energy: -41.854 Dist. restrs. and SS energy: -124.200 (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: 9 ===================================== Write number: 210 Temperature: 1.050000 Total energy: -708.538809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.538809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.338809 (E_RNA) where: Base-Base interactions energy: -393.234 where: short stacking energy: -148.279 Base-Backbone interact. energy: 5.432 local terms energy: -196.536338 where: bonds (distance) C4'-P energy: -36.568 bonds (distance) P-C4' energy: -47.481 flat angles C4'-P-C4' energy: -36.414 flat angles P-C4'-P energy: -33.528 tors. eta vs tors. theta energy: -42.546 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 210 Temperature: 1.100000 Total energy: -708.735801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.735801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.535801 (E_RNA) where: Base-Base interactions energy: -390.926 where: short stacking energy: -150.395 Base-Backbone interact. energy: 5.032 local terms energy: -198.641674 where: bonds (distance) C4'-P energy: -38.908 bonds (distance) P-C4' energy: -47.256 flat angles C4'-P-C4' energy: -35.479 flat angles P-C4'-P energy: -33.666 tors. eta vs tors. theta energy: -43.333 Dist. restrs. and SS energy: -124.200 (S_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: 210 Temperature: 1.150000 Total energy: -704.510424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.510424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.310424 (E_RNA) where: Base-Base interactions energy: -389.318 where: short stacking energy: -144.518 Base-Backbone interact. energy: 5.615 local terms energy: -196.606859 where: bonds (distance) C4'-P energy: -39.690 bonds (distance) P-C4' energy: -47.943 flat angles C4'-P-C4' energy: -36.533 flat angles P-C4'-P energy: -32.945 tors. eta vs tors. theta energy: -39.496 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 210 Temperature: 1.200000 Total energy: -698.735231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.735231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.535231 (E_RNA) where: Base-Base interactions energy: -383.639 where: short stacking energy: -149.295 Base-Backbone interact. energy: 5.030 local terms energy: -195.926336 where: bonds (distance) C4'-P energy: -39.077 bonds (distance) P-C4' energy: -47.915 flat angles C4'-P-C4' energy: -34.378 flat angles P-C4'-P energy: -34.018 tors. eta vs tors. theta energy: -40.539 Dist. restrs. and SS energy: -124.200 (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: 4 ===================================== Write number: 210 Temperature: 1.250000 Total energy: -701.693762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.693762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.493762 (E_RNA) where: Base-Base interactions energy: -390.855 where: short stacking energy: -140.759 Base-Backbone interact. energy: 5.306 local terms energy: -191.945099 where: bonds (distance) C4'-P energy: -39.139 bonds (distance) P-C4' energy: -47.456 flat angles C4'-P-C4' energy: -34.928 flat angles P-C4'-P energy: -30.075 tors. eta vs tors. theta energy: -40.347 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 210 Temperature: 1.300000 Total energy: -703.340264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.340264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.140264 (E_RNA) where: Base-Base interactions energy: -392.568 where: short stacking energy: -150.973 Base-Backbone interact. energy: 5.407 local terms energy: -191.978862 where: bonds (distance) C4'-P energy: -32.879 bonds (distance) P-C4' energy: -47.692 flat angles C4'-P-C4' energy: -36.107 flat angles P-C4'-P energy: -31.886 tors. eta vs tors. theta energy: -43.415 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 210 Temperature: 1.350000 Total energy: -704.564454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.564454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.364454 (E_RNA) where: Base-Base interactions energy: -391.015 where: short stacking energy: -147.192 Base-Backbone interact. energy: 5.303 local terms energy: -194.652882 where: bonds (distance) C4'-P energy: -37.546 bonds (distance) P-C4' energy: -45.204 flat angles C4'-P-C4' energy: -36.111 flat angles P-C4'-P energy: -33.292 tors. eta vs tors. theta energy: -42.500 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 211 Temperature: 0.900000 Total energy: -714.908029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.908029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.708029 (E_RNA) where: Base-Base interactions energy: -403.417 where: short stacking energy: -141.215 Base-Backbone interact. energy: 5.417 local terms energy: -192.708363 where: bonds (distance) C4'-P energy: -38.899 bonds (distance) P-C4' energy: -47.682 flat angles C4'-P-C4' energy: -34.989 flat angles P-C4'-P energy: -32.571 tors. eta vs tors. theta energy: -38.567 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 211 Temperature: 0.950000 Total energy: -714.492195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.492195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.292195 (E_RNA) where: Base-Base interactions energy: -397.999 where: short stacking energy: -149.708 Base-Backbone interact. energy: 6.447 local terms energy: -198.740017 where: bonds (distance) C4'-P energy: -40.001 bonds (distance) P-C4' energy: -47.710 flat angles C4'-P-C4' energy: -35.989 flat angles P-C4'-P energy: -32.473 tors. eta vs tors. theta energy: -42.567 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 211 Temperature: 1.000000 Total energy: -710.403458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.403458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.203458 (E_RNA) where: Base-Base interactions energy: -397.787 where: short stacking energy: -147.450 Base-Backbone interact. energy: 5.422 local terms energy: -193.838404 where: bonds (distance) C4'-P energy: -36.589 bonds (distance) P-C4' energy: -47.002 flat angles C4'-P-C4' energy: -34.663 flat angles P-C4'-P energy: -31.052 tors. eta vs tors. theta energy: -44.533 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 211 Temperature: 1.050000 Total energy: -713.862821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.862821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.662821 (E_RNA) where: Base-Base interactions energy: -395.152 where: short stacking energy: -153.150 Base-Backbone interact. energy: 5.408 local terms energy: -199.918970 where: bonds (distance) C4'-P energy: -39.495 bonds (distance) P-C4' energy: -47.918 flat angles C4'-P-C4' energy: -36.197 flat angles P-C4'-P energy: -32.676 tors. eta vs tors. theta energy: -43.634 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 211 Temperature: 1.100000 Total energy: -710.773691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.773691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.573691 (E_RNA) where: Base-Base interactions energy: -394.125 where: short stacking energy: -148.062 Base-Backbone interact. energy: 6.797 local terms energy: -199.245870 where: bonds (distance) C4'-P energy: -40.688 bonds (distance) P-C4' energy: -47.496 flat angles C4'-P-C4' energy: -35.765 flat angles P-C4'-P energy: -31.113 tors. eta vs tors. theta energy: -44.184 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 211 Temperature: 1.150000 Total energy: -713.647363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.647363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.447363 (E_RNA) where: Base-Base interactions energy: -396.466 where: short stacking energy: -155.366 Base-Backbone interact. energy: 5.315 local terms energy: -198.295933 where: bonds (distance) C4'-P energy: -39.198 bonds (distance) P-C4' energy: -47.939 flat angles C4'-P-C4' energy: -36.180 flat angles P-C4'-P energy: -31.823 tors. eta vs tors. theta energy: -43.155 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 211 Temperature: 1.200000 Total energy: -693.390388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.390388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.190388 (E_RNA) where: Base-Base interactions energy: -383.903 where: short stacking energy: -142.015 Base-Backbone interact. energy: 5.279 local terms energy: -190.566268 where: bonds (distance) C4'-P energy: -38.058 bonds (distance) P-C4' energy: -46.872 flat angles C4'-P-C4' energy: -36.074 flat angles P-C4'-P energy: -33.095 tors. eta vs tors. theta energy: -36.467 Dist. restrs. and SS energy: -124.200 (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: 4 ===================================== Write number: 211 Temperature: 1.250000 Total energy: -701.369089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.369089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.169089 (E_RNA) where: Base-Base interactions energy: -385.589 where: short stacking energy: -150.439 Base-Backbone interact. energy: 5.319 local terms energy: -196.899409 where: bonds (distance) C4'-P energy: -40.286 bonds (distance) P-C4' energy: -48.179 flat angles C4'-P-C4' energy: -36.620 flat angles P-C4'-P energy: -30.532 tors. eta vs tors. theta energy: -41.283 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 211 Temperature: 1.300000 Total energy: -707.355906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.355906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.155906 (E_RNA) where: Base-Base interactions energy: -394.139 where: short stacking energy: -145.397 Base-Backbone interact. energy: 5.369 local terms energy: -194.385669 where: bonds (distance) C4'-P energy: -37.994 bonds (distance) P-C4' energy: -47.492 flat angles C4'-P-C4' energy: -33.307 flat angles P-C4'-P energy: -33.216 tors. eta vs tors. theta energy: -42.377 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 211 Temperature: 1.350000 Total energy: -704.615027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.615027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.415027 (E_RNA) where: Base-Base interactions energy: -392.618 where: short stacking energy: -152.193 Base-Backbone interact. energy: 5.414 local terms energy: -193.210515 where: bonds (distance) C4'-P energy: -39.806 bonds (distance) P-C4' energy: -46.977 flat angles C4'-P-C4' energy: -33.986 flat angles P-C4'-P energy: -29.246 tors. eta vs tors. theta energy: -43.195 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 212 Temperature: 0.900000 Total energy: -715.878932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.878932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.678932 (E_RNA) where: Base-Base interactions energy: -400.380 where: short stacking energy: -153.670 Base-Backbone interact. energy: 5.454 local terms energy: -196.753639 where: bonds (distance) C4'-P energy: -39.611 bonds (distance) P-C4' energy: -47.235 flat angles C4'-P-C4' energy: -36.287 flat angles P-C4'-P energy: -32.725 tors. eta vs tors. theta energy: -40.896 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 212 Temperature: 0.950000 Total energy: -711.160885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.160885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.960885 (E_RNA) where: Base-Base interactions energy: -395.995 where: short stacking energy: -147.078 Base-Backbone interact. energy: 5.978 local terms energy: -196.944121 where: bonds (distance) C4'-P energy: -39.777 bonds (distance) P-C4' energy: -47.033 flat angles C4'-P-C4' energy: -35.454 flat angles P-C4'-P energy: -32.375 tors. eta vs tors. theta energy: -42.305 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 212 Temperature: 1.000000 Total energy: -715.209871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.209871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.009871 (E_RNA) where: Base-Base interactions energy: -399.754 where: short stacking energy: -156.218 Base-Backbone interact. energy: 5.281 local terms energy: -196.536992 where: bonds (distance) C4'-P energy: -35.820 bonds (distance) P-C4' energy: -47.238 flat angles C4'-P-C4' energy: -36.954 flat angles P-C4'-P energy: -33.151 tors. eta vs tors. theta energy: -43.374 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 212 Temperature: 1.050000 Total energy: -705.671782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.671782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.471782 (E_RNA) where: Base-Base interactions energy: -390.492 where: short stacking energy: -151.600 Base-Backbone interact. energy: 5.575 local terms energy: -196.555229 where: bonds (distance) C4'-P energy: -39.992 bonds (distance) P-C4' energy: -47.689 flat angles C4'-P-C4' energy: -36.061 flat angles P-C4'-P energy: -31.200 tors. eta vs tors. theta energy: -41.613 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 212 Temperature: 1.100000 Total energy: -706.754327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.754327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.554327 (E_RNA) where: Base-Base interactions energy: -389.588 where: short stacking energy: -151.486 Base-Backbone interact. energy: 5.421 local terms energy: -198.387275 where: bonds (distance) C4'-P energy: -38.953 bonds (distance) P-C4' energy: -47.939 flat angles C4'-P-C4' energy: -34.799 flat angles P-C4'-P energy: -34.187 tors. eta vs tors. theta energy: -42.509 Dist. restrs. and SS energy: -124.200 (S_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: 212 Temperature: 1.150000 Total energy: -709.540767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.540767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.340767 (E_RNA) where: Base-Base interactions energy: -394.767 where: short stacking energy: -145.993 Base-Backbone interact. energy: 5.176 local terms energy: -195.749241 where: bonds (distance) C4'-P energy: -39.201 bonds (distance) P-C4' energy: -46.906 flat angles C4'-P-C4' energy: -36.503 flat angles P-C4'-P energy: -32.082 tors. eta vs tors. theta energy: -41.057 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 212 Temperature: 1.200000 Total energy: -706.976674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.976674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.776674 (E_RNA) where: Base-Base interactions energy: -391.482 where: short stacking energy: -149.218 Base-Backbone interact. energy: 5.072 local terms energy: -196.366562 where: bonds (distance) C4'-P energy: -38.534 bonds (distance) P-C4' energy: -47.002 flat angles C4'-P-C4' energy: -36.666 flat angles P-C4'-P energy: -31.408 tors. eta vs tors. theta energy: -42.757 Dist. restrs. and SS energy: -124.200 (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: 212 Temperature: 1.250000 Total energy: -705.298503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.298503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.098503 (E_RNA) where: Base-Base interactions energy: -391.746 where: short stacking energy: -148.789 Base-Backbone interact. energy: 5.373 local terms energy: -194.725345 where: bonds (distance) C4'-P energy: -40.124 bonds (distance) P-C4' energy: -46.357 flat angles C4'-P-C4' energy: -36.429 flat angles P-C4'-P energy: -29.708 tors. eta vs tors. theta energy: -42.107 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 212 Temperature: 1.300000 Total energy: -699.248842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.248842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.048842 (E_RNA) where: Base-Base interactions energy: -391.060 where: short stacking energy: -146.054 Base-Backbone interact. energy: 5.377 local terms energy: -189.365756 where: bonds (distance) C4'-P energy: -39.036 bonds (distance) P-C4' energy: -41.813 flat angles C4'-P-C4' energy: -36.444 flat angles P-C4'-P energy: -32.781 tors. eta vs tors. theta energy: -39.291 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 212 Temperature: 1.350000 Total energy: -697.968309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.968309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.768309 (E_RNA) where: Base-Base interactions energy: -380.647 where: short stacking energy: -144.227 Base-Backbone interact. energy: 4.083 local terms energy: -197.204124 where: bonds (distance) C4'-P energy: -40.348 bonds (distance) P-C4' energy: -47.657 flat angles C4'-P-C4' energy: -34.971 flat angles P-C4'-P energy: -34.645 tors. eta vs tors. theta energy: -39.583 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 213 Temperature: 0.900000 Total energy: -706.222995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.222995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.022995 (E_RNA) where: Base-Base interactions energy: -388.596 where: short stacking energy: -152.214 Base-Backbone interact. energy: 5.324 local terms energy: -198.751429 where: bonds (distance) C4'-P energy: -39.193 bonds (distance) P-C4' energy: -48.186 flat angles C4'-P-C4' energy: -37.009 flat angles P-C4'-P energy: -33.056 tors. eta vs tors. theta energy: -41.308 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 213 Temperature: 0.950000 Total energy: -709.417825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.417825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.217825 (E_RNA) where: Base-Base interactions energy: -393.194 where: short stacking energy: -149.332 Base-Backbone interact. energy: 5.309 local terms energy: -197.332409 where: bonds (distance) C4'-P energy: -39.351 bonds (distance) P-C4' energy: -46.477 flat angles C4'-P-C4' energy: -35.141 flat angles P-C4'-P energy: -32.404 tors. eta vs tors. theta energy: -43.959 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 213 Temperature: 1.000000 Total energy: -715.777795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.777795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.577795 (E_RNA) where: Base-Base interactions energy: -404.021 where: short stacking energy: -143.598 Base-Backbone interact. energy: 5.248 local terms energy: -192.804869 where: bonds (distance) C4'-P energy: -40.240 bonds (distance) P-C4' energy: -47.424 flat angles C4'-P-C4' energy: -33.444 flat angles P-C4'-P energy: -31.953 tors. eta vs tors. theta energy: -39.743 Dist. restrs. and SS energy: -124.200 (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: 1 ===================================== Write number: 213 Temperature: 1.050000 Total energy: -716.469782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.469782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.269782 (E_RNA) where: Base-Base interactions energy: -400.764 where: short stacking energy: -157.732 Base-Backbone interact. energy: 4.536 local terms energy: -196.041564 where: bonds (distance) C4'-P energy: -38.428 bonds (distance) P-C4' energy: -47.424 flat angles C4'-P-C4' energy: -34.768 flat angles P-C4'-P energy: -32.460 tors. eta vs tors. theta energy: -42.962 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 213 Temperature: 1.100000 Total energy: -708.879652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.879652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.679652 (E_RNA) where: Base-Base interactions energy: -397.298 where: short stacking energy: -147.226 Base-Backbone interact. energy: 5.434 local terms energy: -192.815606 where: bonds (distance) C4'-P energy: -36.858 bonds (distance) P-C4' energy: -48.182 flat angles C4'-P-C4' energy: -34.441 flat angles P-C4'-P energy: -32.759 tors. eta vs tors. theta energy: -40.575 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 213 Temperature: 1.150000 Total energy: -716.591121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.591121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.391121 (E_RNA) where: Base-Base interactions energy: -398.762 where: short stacking energy: -155.100 Base-Backbone interact. energy: 5.453 local terms energy: -199.081823 where: bonds (distance) C4'-P energy: -39.645 bonds (distance) P-C4' energy: -47.682 flat angles C4'-P-C4' energy: -36.091 flat angles P-C4'-P energy: -33.458 tors. eta vs tors. theta energy: -42.207 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 213 Temperature: 1.200000 Total energy: -709.991072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.991072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.791072 (E_RNA) where: Base-Base interactions energy: -395.173 where: short stacking energy: -152.265 Base-Backbone interact. energy: 5.304 local terms energy: -195.921821 where: bonds (distance) C4'-P energy: -39.467 bonds (distance) P-C4' energy: -47.713 flat angles C4'-P-C4' energy: -36.202 flat angles P-C4'-P energy: -29.639 tors. eta vs tors. theta energy: -42.901 Dist. restrs. and SS energy: -124.200 (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: 5 ===================================== Write number: 213 Temperature: 1.250000 Total energy: -707.003830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.003830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.803830 (E_RNA) where: Base-Base interactions energy: -389.651 where: short stacking energy: -153.437 Base-Backbone interact. energy: 5.865 local terms energy: -199.018022 where: bonds (distance) C4'-P energy: -40.108 bonds (distance) P-C4' energy: -46.869 flat angles C4'-P-C4' energy: -34.952 flat angles P-C4'-P energy: -33.527 tors. eta vs tors. theta energy: -43.562 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 213 Temperature: 1.300000 Total energy: -705.182425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.182425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.982425 (E_RNA) where: Base-Base interactions energy: -389.766 where: short stacking energy: -144.860 Base-Backbone interact. energy: 5.337 local terms energy: -196.553629 where: bonds (distance) C4'-P energy: -39.885 bonds (distance) P-C4' energy: -47.713 flat angles C4'-P-C4' energy: -34.920 flat angles P-C4'-P energy: -33.395 tors. eta vs tors. theta energy: -40.641 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 213 Temperature: 1.350000 Total energy: -701.203602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.203602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.003602 (E_RNA) where: Base-Base interactions energy: -388.790 where: short stacking energy: -151.815 Base-Backbone interact. energy: 5.476 local terms energy: -193.689968 where: bonds (distance) C4'-P energy: -39.769 bonds (distance) P-C4' energy: -45.272 flat angles C4'-P-C4' energy: -32.314 flat angles P-C4'-P energy: -34.071 tors. eta vs tors. theta energy: -42.264 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 214 Temperature: 0.900000 Total energy: -712.902565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.902565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.702565 (E_RNA) where: Base-Base interactions energy: -395.179 where: short stacking energy: -152.929 Base-Backbone interact. energy: 6.005 local terms energy: -199.528654 where: bonds (distance) C4'-P energy: -39.247 bonds (distance) P-C4' energy: -48.176 flat angles C4'-P-C4' energy: -35.032 flat angles P-C4'-P energy: -34.527 tors. eta vs tors. theta energy: -42.547 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 214 Temperature: 0.950000 Total energy: -705.628066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.628066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.428066 (E_RNA) where: Base-Base interactions energy: -389.151 where: short stacking energy: -149.862 Base-Backbone interact. energy: 5.359 local terms energy: -197.636396 where: bonds (distance) C4'-P energy: -39.727 bonds (distance) P-C4' energy: -47.428 flat angles C4'-P-C4' energy: -36.358 flat angles P-C4'-P energy: -34.838 tors. eta vs tors. theta energy: -39.286 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 214 Temperature: 1.000000 Total energy: -713.099323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.099323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.899323 (E_RNA) where: Base-Base interactions energy: -395.899 where: short stacking energy: -152.081 Base-Backbone interact. energy: 5.337 local terms energy: -198.337236 where: bonds (distance) C4'-P energy: -39.637 bonds (distance) P-C4' energy: -47.238 flat angles C4'-P-C4' energy: -36.441 flat angles P-C4'-P energy: -33.817 tors. eta vs tors. theta energy: -41.204 Dist. restrs. and SS energy: -124.200 (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: 214 Temperature: 1.050000 Total energy: -712.535264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.535264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.335264 (E_RNA) where: Base-Base interactions energy: -394.457 where: short stacking energy: -154.901 Base-Backbone interact. energy: 4.814 local terms energy: -198.692224 where: bonds (distance) C4'-P energy: -39.885 bonds (distance) P-C4' energy: -46.717 flat angles C4'-P-C4' energy: -35.297 flat angles P-C4'-P energy: -32.924 tors. eta vs tors. theta energy: -43.870 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 214 Temperature: 1.100000 Total energy: -710.372390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.372390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.172390 (E_RNA) where: Base-Base interactions energy: -394.984 where: short stacking energy: -152.521 Base-Backbone interact. energy: 5.366 local terms energy: -196.553686 where: bonds (distance) C4'-P energy: -37.869 bonds (distance) P-C4' energy: -47.424 flat angles C4'-P-C4' energy: -35.988 flat angles P-C4'-P energy: -32.764 tors. eta vs tors. theta energy: -42.509 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 214 Temperature: 1.150000 Total energy: -719.133660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.133660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.933660 (E_RNA) where: Base-Base interactions energy: -401.732 where: short stacking energy: -148.639 Base-Backbone interact. energy: 4.599 local terms energy: -197.801047 where: bonds (distance) C4'-P energy: -38.426 bonds (distance) P-C4' energy: -47.685 flat angles C4'-P-C4' energy: -35.795 flat angles P-C4'-P energy: -33.511 tors. eta vs tors. theta energy: -42.383 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 214 Temperature: 1.200000 Total energy: -705.174851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.174851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.974851 (E_RNA) where: Base-Base interactions energy: -391.047 where: short stacking energy: -148.584 Base-Backbone interact. energy: 5.294 local terms energy: -195.221534 where: bonds (distance) C4'-P energy: -38.498 bonds (distance) P-C4' energy: -47.263 flat angles C4'-P-C4' energy: -35.467 flat angles P-C4'-P energy: -32.678 tors. eta vs tors. theta energy: -41.316 Dist. restrs. and SS energy: -124.200 (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: 9 ===================================== Write number: 214 Temperature: 1.250000 Total energy: -709.029958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.029958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.829958 (E_RNA) where: Base-Base interactions energy: -393.047 where: short stacking energy: -148.259 Base-Backbone interact. energy: 4.400 local terms energy: -196.183236 where: bonds (distance) C4'-P energy: -39.201 bonds (distance) P-C4' energy: -48.176 flat angles C4'-P-C4' energy: -34.952 flat angles P-C4'-P energy: -32.074 tors. eta vs tors. theta energy: -41.780 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 214 Temperature: 1.300000 Total energy: -709.139508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.139508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.939508 (E_RNA) where: Base-Base interactions energy: -394.910 where: short stacking energy: -152.852 Base-Backbone interact. energy: 5.300 local terms energy: -195.329169 where: bonds (distance) C4'-P energy: -39.619 bonds (distance) P-C4' energy: -45.928 flat angles C4'-P-C4' energy: -36.177 flat angles P-C4'-P energy: -30.630 tors. eta vs tors. theta energy: -42.976 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 214 Temperature: 1.350000 Total energy: -710.380375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.380375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.180375 (E_RNA) where: Base-Base interactions energy: -392.760 where: short stacking energy: -151.211 Base-Backbone interact. energy: 3.438 local terms energy: -196.858597 where: bonds (distance) C4'-P energy: -39.503 bonds (distance) P-C4' energy: -47.397 flat angles C4'-P-C4' energy: -35.617 flat angles P-C4'-P energy: -32.850 tors. eta vs tors. theta energy: -41.492 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 215 Temperature: 0.900000 Total energy: -720.530465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.530465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.330465 (E_RNA) where: Base-Base interactions energy: -404.303 where: short stacking energy: -149.721 Base-Backbone interact. energy: 5.264 local terms energy: -197.291957 where: bonds (distance) C4'-P energy: -40.240 bonds (distance) P-C4' energy: -47.424 flat angles C4'-P-C4' energy: -36.534 flat angles P-C4'-P energy: -31.376 tors. eta vs tors. theta energy: -41.717 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 215 Temperature: 0.950000 Total energy: -712.262184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.262184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.062184 (E_RNA) where: Base-Base interactions energy: -394.257 where: short stacking energy: -151.916 Base-Backbone interact. energy: 5.331 local terms energy: -199.135631 where: bonds (distance) C4'-P energy: -39.309 bonds (distance) P-C4' energy: -47.424 flat angles C4'-P-C4' energy: -35.895 flat angles P-C4'-P energy: -35.131 tors. eta vs tors. theta energy: -41.377 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 215 Temperature: 1.000000 Total energy: -715.273307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.273307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.073307 (E_RNA) where: Base-Base interactions energy: -396.111 where: short stacking energy: -154.554 Base-Backbone interact. energy: 4.475 local terms energy: -199.436996 where: bonds (distance) C4'-P energy: -40.240 bonds (distance) P-C4' energy: -47.660 flat angles C4'-P-C4' energy: -35.886 flat angles P-C4'-P energy: -32.902 tors. eta vs tors. theta energy: -42.749 Dist. restrs. and SS energy: -124.200 (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: 4 ===================================== Write number: 215 Temperature: 1.050000 Total energy: -710.479917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.479917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.279917 (E_RNA) where: Base-Base interactions energy: -393.489 where: short stacking energy: -145.112 Base-Backbone interact. energy: 5.110 local terms energy: -197.900813 where: bonds (distance) C4'-P energy: -40.054 bonds (distance) P-C4' energy: -48.176 flat angles C4'-P-C4' energy: -36.345 flat angles P-C4'-P energy: -31.199 tors. eta vs tors. theta energy: -42.127 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 215 Temperature: 1.100000 Total energy: -717.358768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.358768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.158768 (E_RNA) where: Base-Base interactions energy: -403.766 where: short stacking energy: -148.035 Base-Backbone interact. energy: 5.241 local terms energy: -194.633272 where: bonds (distance) C4'-P energy: -39.227 bonds (distance) P-C4' energy: -47.685 flat angles C4'-P-C4' energy: -33.683 flat angles P-C4'-P energy: -32.246 tors. eta vs tors. theta energy: -41.791 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 215 Temperature: 1.150000 Total energy: -709.595272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.595272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.395272 (E_RNA) where: Base-Base interactions energy: -395.313 where: short stacking energy: -144.729 Base-Backbone interact. energy: 5.153 local terms energy: -195.235739 where: bonds (distance) C4'-P energy: -39.272 bonds (distance) P-C4' energy: -47.685 flat angles C4'-P-C4' energy: -34.658 flat angles P-C4'-P energy: -32.706 tors. eta vs tors. theta energy: -40.915 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 215 Temperature: 1.200000 Total energy: -701.391108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.391108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.191108 (E_RNA) where: Base-Base interactions energy: -390.542 where: short stacking energy: -148.772 Base-Backbone interact. energy: 5.441 local terms energy: -192.090252 where: bonds (distance) C4'-P energy: -38.742 bonds (distance) P-C4' energy: -48.179 flat angles C4'-P-C4' energy: -33.937 flat angles P-C4'-P energy: -29.817 tors. eta vs tors. theta energy: -41.415 Dist. restrs. and SS energy: -124.200 (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: 3 ===================================== Write number: 215 Temperature: 1.250000 Total energy: -704.525437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.525437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.325437 (E_RNA) where: Base-Base interactions energy: -393.037 where: short stacking energy: -145.687 Base-Backbone interact. energy: 5.638 local terms energy: -192.926141 where: bonds (distance) C4'-P energy: -39.938 bonds (distance) P-C4' energy: -47.685 flat angles C4'-P-C4' energy: -34.776 flat angles P-C4'-P energy: -33.676 tors. eta vs tors. theta energy: -36.851 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 215 Temperature: 1.300000 Total energy: -696.626611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.626611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.426611 (E_RNA) where: Base-Base interactions energy: -381.944 where: short stacking energy: -147.111 Base-Backbone interact. energy: 5.365 local terms energy: -195.847332 where: bonds (distance) C4'-P energy: -40.162 bonds (distance) P-C4' energy: -47.449 flat angles C4'-P-C4' energy: -35.075 flat angles P-C4'-P energy: -34.311 tors. eta vs tors. theta energy: -38.850 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 215 Temperature: 1.350000 Total energy: -701.277308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.277308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.077308 (E_RNA) where: Base-Base interactions energy: -387.743 where: short stacking energy: -148.424 Base-Backbone interact. energy: 5.274 local terms energy: -194.608467 where: bonds (distance) C4'-P energy: -39.147 bonds (distance) P-C4' energy: -46.809 flat angles C4'-P-C4' energy: -32.619 flat angles P-C4'-P energy: -34.558 tors. eta vs tors. theta energy: -41.476 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 216 Temperature: 0.900000 Total energy: -716.793961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.793961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.593961 (E_RNA) where: Base-Base interactions energy: -400.721 where: short stacking energy: -146.647 Base-Backbone interact. energy: 5.446 local terms energy: -197.318220 where: bonds (distance) C4'-P energy: -40.170 bonds (distance) P-C4' energy: -47.713 flat angles C4'-P-C4' energy: -35.313 flat angles P-C4'-P energy: -31.788 tors. eta vs tors. theta energy: -42.333 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 216 Temperature: 0.950000 Total energy: -716.904825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.904825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.704825 (E_RNA) where: Base-Base interactions energy: -398.888 where: short stacking energy: -154.350 Base-Backbone interact. energy: 5.302 local terms energy: -199.118620 where: bonds (distance) C4'-P energy: -39.451 bonds (distance) P-C4' energy: -47.689 flat angles C4'-P-C4' energy: -36.654 flat angles P-C4'-P energy: -32.612 tors. eta vs tors. theta energy: -42.713 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 216 Temperature: 1.000000 Total energy: -714.812028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.812028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.612028 (E_RNA) where: Base-Base interactions energy: -396.128 where: short stacking energy: -151.593 Base-Backbone interact. energy: 4.056 local terms energy: -198.539311 where: bonds (distance) C4'-P energy: -39.885 bonds (distance) P-C4' energy: -47.456 flat angles C4'-P-C4' energy: -34.622 flat angles P-C4'-P energy: -33.609 tors. eta vs tors. theta energy: -42.967 Dist. restrs. and SS energy: -124.200 (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: 6 ===================================== Write number: 216 Temperature: 1.050000 Total energy: -716.647437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.647437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.447437 (E_RNA) where: Base-Base interactions energy: -399.863 where: short stacking energy: -156.086 Base-Backbone interact. energy: 4.753 local terms energy: -197.338101 where: bonds (distance) C4'-P energy: -38.510 bonds (distance) P-C4' energy: -47.689 flat angles C4'-P-C4' energy: -36.809 flat angles P-C4'-P energy: -31.610 tors. eta vs tors. theta energy: -42.721 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 216 Temperature: 1.100000 Total energy: -712.433150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.433150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.233150 (E_RNA) where: Base-Base interactions energy: -394.624 where: short stacking energy: -150.408 Base-Backbone interact. energy: 5.279 local terms energy: -198.888366 where: bonds (distance) C4'-P energy: -38.510 bonds (distance) P-C4' energy: -46.639 flat angles C4'-P-C4' energy: -35.790 flat angles P-C4'-P energy: -35.204 tors. eta vs tors. theta energy: -42.746 Dist. restrs. and SS energy: -124.200 (S_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: -711.842809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.842809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.642809 (E_RNA) where: Base-Base interactions energy: -395.785 where: short stacking energy: -145.815 Base-Backbone interact. energy: 5.372 local terms energy: -197.229584 where: bonds (distance) C4'-P energy: -38.758 bonds (distance) P-C4' energy: -47.943 flat angles C4'-P-C4' energy: -35.571 flat angles P-C4'-P energy: -33.180 tors. eta vs tors. theta energy: -41.778 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 216 Temperature: 1.200000 Total energy: -714.205984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.205984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.005984 (E_RNA) where: Base-Base interactions energy: -395.145 where: short stacking energy: -151.656 Base-Backbone interact. energy: 4.428 local terms energy: -199.288741 where: bonds (distance) C4'-P energy: -39.893 bonds (distance) P-C4' energy: -47.259 flat angles C4'-P-C4' energy: -34.451 flat angles P-C4'-P energy: -34.456 tors. eta vs tors. theta energy: -43.229 Dist. restrs. and SS energy: -124.200 (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: 5 ===================================== Write number: 216 Temperature: 1.250000 Total energy: -700.587571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.587571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.387571 (E_RNA) where: Base-Base interactions energy: -384.922 where: short stacking energy: -148.403 Base-Backbone interact. energy: 5.182 local terms energy: -196.647565 where: bonds (distance) C4'-P energy: -40.063 bonds (distance) P-C4' energy: -47.943 flat angles C4'-P-C4' energy: -35.334 flat angles P-C4'-P energy: -32.840 tors. eta vs tors. theta energy: -40.469 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 216 Temperature: 1.300000 Total energy: -706.826342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.826342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.626342 (E_RNA) where: Base-Base interactions energy: -393.551 where: short stacking energy: -149.294 Base-Backbone interact. energy: 5.375 local terms energy: -194.450436 where: bonds (distance) C4'-P energy: -38.643 bonds (distance) P-C4' energy: -47.492 flat angles C4'-P-C4' energy: -31.258 flat angles P-C4'-P energy: -35.303 tors. eta vs tors. theta energy: -41.754 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 216 Temperature: 1.350000 Total energy: -695.656345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.656345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.456345 (E_RNA) where: Base-Base interactions energy: -382.604 where: short stacking energy: -148.062 Base-Backbone interact. energy: 5.380 local terms energy: -194.232010 where: bonds (distance) C4'-P energy: -39.947 bonds (distance) P-C4' energy: -45.924 flat angles C4'-P-C4' energy: -36.545 flat angles P-C4'-P energy: -34.052 tors. eta vs tors. theta energy: -37.765 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 217 Temperature: 0.900000 Total energy: -717.615610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.615610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.415610 (E_RNA) where: Base-Base interactions energy: -400.799 where: short stacking energy: -150.971 Base-Backbone interact. energy: 5.412 local terms energy: -198.027805 where: bonds (distance) C4'-P energy: -37.044 bonds (distance) P-C4' energy: -47.489 flat angles C4'-P-C4' energy: -36.499 flat angles P-C4'-P energy: -33.810 tors. eta vs tors. theta energy: -43.187 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 217 Temperature: 0.950000 Total energy: -713.871443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.871443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.671443 (E_RNA) where: Base-Base interactions energy: -398.036 where: short stacking energy: -154.128 Base-Backbone interact. energy: 5.338 local terms energy: -196.973369 where: bonds (distance) C4'-P energy: -37.496 bonds (distance) P-C4' energy: -46.977 flat angles C4'-P-C4' energy: -36.388 flat angles P-C4'-P energy: -32.967 tors. eta vs tors. theta energy: -43.145 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 217 Temperature: 1.000000 Total energy: -717.469585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.469585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.269585 (E_RNA) where: Base-Base interactions energy: -397.309 where: short stacking energy: -153.844 Base-Backbone interact. energy: 5.344 local terms energy: -201.304512 where: bonds (distance) C4'-P energy: -40.365 bonds (distance) P-C4' energy: -47.939 flat angles C4'-P-C4' energy: -36.225 flat angles P-C4'-P energy: -34.218 tors. eta vs tors. theta energy: -42.558 Dist. restrs. and SS energy: -124.200 (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: 217 Temperature: 1.050000 Total energy: -714.323274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.323274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.123274 (E_RNA) where: Base-Base interactions energy: -402.297 where: short stacking energy: -140.197 Base-Backbone interact. energy: 5.434 local terms energy: -193.260582 where: bonds (distance) C4'-P energy: -38.348 bonds (distance) P-C4' energy: -47.950 flat angles C4'-P-C4' energy: -34.018 flat angles P-C4'-P energy: -32.605 tors. eta vs tors. theta energy: -40.339 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 217 Temperature: 1.100000 Total energy: -711.375126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.375126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.175126 (E_RNA) where: Base-Base interactions energy: -392.452 where: short stacking energy: -152.357 Base-Backbone interact. energy: 5.363 local terms energy: -200.086519 where: bonds (distance) C4'-P energy: -39.661 bonds (distance) P-C4' energy: -47.943 flat angles C4'-P-C4' energy: -37.007 flat angles P-C4'-P energy: -32.539 tors. eta vs tors. theta energy: -42.936 Dist. restrs. and SS energy: -124.200 (S_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: -711.249450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.249450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.049450 (E_RNA) where: Base-Base interactions energy: -394.880 where: short stacking energy: -146.138 Base-Backbone interact. energy: 5.863 local terms energy: -198.032701 where: bonds (distance) C4'-P energy: -38.626 bonds (distance) P-C4' energy: -48.182 flat angles C4'-P-C4' energy: -35.270 flat angles P-C4'-P energy: -32.219 tors. eta vs tors. theta energy: -43.735 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 217 Temperature: 1.200000 Total energy: -709.905190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.905190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.705190 (E_RNA) where: Base-Base interactions energy: -398.439 where: short stacking energy: -155.221 Base-Backbone interact. energy: 5.442 local terms energy: -192.708851 where: bonds (distance) C4'-P energy: -38.290 bonds (distance) P-C4' energy: -46.609 flat angles C4'-P-C4' energy: -33.569 flat angles P-C4'-P energy: -31.395 tors. eta vs tors. theta energy: -42.846 Dist. restrs. and SS energy: -124.200 (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: 217 Temperature: 1.250000 Total energy: -699.492851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.492851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.292851 (E_RNA) where: Base-Base interactions energy: -384.646 where: short stacking energy: -148.427 Base-Backbone interact. energy: 5.392 local terms energy: -196.039116 where: bonds (distance) C4'-P energy: -40.348 bonds (distance) P-C4' energy: -46.103 flat angles C4'-P-C4' energy: -35.034 flat angles P-C4'-P energy: -33.263 tors. eta vs tors. theta energy: -41.291 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 217 Temperature: 1.300000 Total energy: -700.359776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.359776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.159776 (E_RNA) where: Base-Base interactions energy: -383.445 where: short stacking energy: -148.826 Base-Backbone interact. energy: 5.419 local terms energy: -198.134242 where: bonds (distance) C4'-P energy: -39.433 bonds (distance) P-C4' energy: -46.879 flat angles C4'-P-C4' energy: -35.680 flat angles P-C4'-P energy: -32.239 tors. eta vs tors. theta energy: -43.903 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 217 Temperature: 1.350000 Total energy: -701.199976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.199976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.999976 (E_RNA) where: Base-Base interactions energy: -390.417 where: short stacking energy: -151.165 Base-Backbone interact. energy: 5.462 local terms energy: -192.044462 where: bonds (distance) C4'-P energy: -37.691 bonds (distance) P-C4' energy: -45.455 flat angles C4'-P-C4' energy: -35.487 flat angles P-C4'-P energy: -34.014 tors. eta vs tors. theta energy: -39.397 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 218 Temperature: 0.900000 Total energy: -717.293297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.293297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.093297 (E_RNA) where: Base-Base interactions energy: -397.535 where: short stacking energy: -153.719 Base-Backbone interact. energy: 3.937 local terms energy: -199.495919 where: bonds (distance) C4'-P energy: -39.611 bonds (distance) P-C4' energy: -47.950 flat angles C4'-P-C4' energy: -36.852 flat angles P-C4'-P energy: -32.186 tors. eta vs tors. theta energy: -42.897 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 218 Temperature: 0.950000 Total energy: -718.717168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.717168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.517168 (E_RNA) where: Base-Base interactions energy: -400.830 where: short stacking energy: -149.783 Base-Backbone interact. energy: 5.269 local terms energy: -198.956735 where: bonds (distance) C4'-P energy: -39.106 bonds (distance) P-C4' energy: -47.685 flat angles C4'-P-C4' energy: -35.473 flat angles P-C4'-P energy: -34.918 tors. eta vs tors. theta energy: -41.775 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 218 Temperature: 1.000000 Total energy: -721.974347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.974347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.774347 (E_RNA) where: Base-Base interactions energy: -406.350 where: short stacking energy: -148.473 Base-Backbone interact. energy: 5.320 local terms energy: -196.744418 where: bonds (distance) C4'-P energy: -39.611 bonds (distance) P-C4' energy: -46.906 flat angles C4'-P-C4' energy: -35.247 flat angles P-C4'-P energy: -33.196 tors. eta vs tors. theta energy: -41.785 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 218 Temperature: 1.050000 Total energy: -716.645938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.645938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.445938 (E_RNA) where: Base-Base interactions energy: -397.810 where: short stacking energy: -152.125 Base-Backbone interact. energy: 5.324 local terms energy: -199.960062 where: bonds (distance) C4'-P energy: -39.947 bonds (distance) P-C4' energy: -46.744 flat angles C4'-P-C4' energy: -35.916 flat angles P-C4'-P energy: -34.104 tors. eta vs tors. theta energy: -43.250 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 218 Temperature: 1.100000 Total energy: -714.895179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.895179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.695179 (E_RNA) where: Base-Base interactions energy: -398.137 where: short stacking energy: -154.114 Base-Backbone interact. energy: 5.283 local terms energy: -197.841382 where: bonds (distance) C4'-P energy: -38.075 bonds (distance) P-C4' energy: -47.492 flat angles C4'-P-C4' energy: -36.643 flat angles P-C4'-P energy: -31.741 tors. eta vs tors. theta energy: -43.891 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 218 Temperature: 1.150000 Total energy: -712.532207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.532207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.332207 (E_RNA) where: Base-Base interactions energy: -392.405 where: short stacking energy: -150.748 Base-Backbone interact. energy: 2.598 local terms energy: -198.525666 where: bonds (distance) C4'-P energy: -40.116 bonds (distance) P-C4' energy: -47.921 flat angles C4'-P-C4' energy: -35.407 flat angles P-C4'-P energy: -33.191 tors. eta vs tors. theta energy: -41.890 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 218 Temperature: 1.200000 Total energy: -707.094395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.094395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.894395 (E_RNA) where: Base-Base interactions energy: -395.883 where: short stacking energy: -147.843 Base-Backbone interact. energy: 5.278 local terms energy: -192.289138 where: bonds (distance) C4'-P energy: -39.165 bonds (distance) P-C4' energy: -46.881 flat angles C4'-P-C4' energy: -33.508 flat angles P-C4'-P energy: -32.486 tors. eta vs tors. theta energy: -40.249 Dist. restrs. and SS energy: -124.200 (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: 3 ===================================== Write number: 218 Temperature: 1.250000 Total energy: -704.408599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.408599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.208599 (E_RNA) where: Base-Base interactions energy: -391.708 where: short stacking energy: -149.316 Base-Backbone interact. energy: 5.378 local terms energy: -193.878138 where: bonds (distance) C4'-P energy: -37.951 bonds (distance) P-C4' energy: -45.505 flat angles C4'-P-C4' energy: -35.845 flat angles P-C4'-P energy: -32.939 tors. eta vs tors. theta energy: -41.637 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 218 Temperature: 1.300000 Total energy: -707.775267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.775267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.575267 (E_RNA) where: Base-Base interactions energy: -394.673 where: short stacking energy: -153.218 Base-Backbone interact. energy: 6.291 local terms energy: -195.193171 where: bonds (distance) C4'-P energy: -38.340 bonds (distance) P-C4' energy: -46.579 flat angles C4'-P-C4' energy: -35.775 flat angles P-C4'-P energy: -31.626 tors. eta vs tors. theta energy: -42.873 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 218 Temperature: 1.350000 Total energy: -703.926319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.926319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.726319 (E_RNA) where: Base-Base interactions energy: -392.914 where: short stacking energy: -145.936 Base-Backbone interact. energy: 5.167 local terms energy: -191.979218 where: bonds (distance) C4'-P energy: -39.343 bonds (distance) P-C4' energy: -46.548 flat angles C4'-P-C4' energy: -34.072 flat angles P-C4'-P energy: -30.552 tors. eta vs tors. theta energy: -41.465 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 219 Temperature: 0.900000 Total energy: -716.021871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.021871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.821871 (E_RNA) where: Base-Base interactions energy: -400.686 where: short stacking energy: -155.913 Base-Backbone interact. energy: 5.368 local terms energy: -196.504106 where: bonds (distance) C4'-P energy: -39.222 bonds (distance) P-C4' energy: -47.671 flat angles C4'-P-C4' energy: -34.719 flat angles P-C4'-P energy: -31.799 tors. eta vs tors. theta energy: -43.094 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 219 Temperature: 0.950000 Total energy: -724.125557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.125557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.925557 (E_RNA) where: Base-Base interactions energy: -409.636 where: short stacking energy: -150.588 Base-Backbone interact. energy: 5.270 local terms energy: -195.559699 where: bonds (distance) C4'-P energy: -37.897 bonds (distance) P-C4' energy: -47.164 flat angles C4'-P-C4' energy: -35.440 flat angles P-C4'-P energy: -33.672 tors. eta vs tors. theta energy: -41.386 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 219 Temperature: 1.000000 Total energy: -715.573093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.573093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.373093 (E_RNA) where: Base-Base interactions energy: -398.450 where: short stacking energy: -151.816 Base-Backbone interact. energy: 5.464 local terms energy: -198.387755 where: bonds (distance) C4'-P energy: -39.611 bonds (distance) P-C4' energy: -47.492 flat angles C4'-P-C4' energy: -35.685 flat angles P-C4'-P energy: -33.529 tors. eta vs tors. theta energy: -42.071 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 219 Temperature: 1.050000 Total energy: -708.489681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.489681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.289681 (E_RNA) where: Base-Base interactions energy: -388.690 where: short stacking energy: -139.951 Base-Backbone interact. energy: 5.376 local terms energy: -200.975689 where: bonds (distance) C4'-P energy: -37.861 bonds (distance) P-C4' energy: -48.182 flat angles C4'-P-C4' energy: -37.097 flat angles P-C4'-P energy: -34.064 tors. eta vs tors. theta energy: -43.771 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 219 Temperature: 1.100000 Total energy: -711.302515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.302515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.102515 (E_RNA) where: Base-Base interactions energy: -404.251 where: short stacking energy: -142.116 Base-Backbone interact. energy: 5.428 local terms energy: -188.280416 where: bonds (distance) C4'-P energy: -39.495 bonds (distance) P-C4' energy: -46.189 flat angles C4'-P-C4' energy: -32.936 flat angles P-C4'-P energy: -30.504 tors. eta vs tors. theta energy: -39.157 Dist. restrs. and SS energy: -124.200 (S_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: 219 Temperature: 1.150000 Total energy: -712.401298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.401298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.201298 (E_RNA) where: Base-Base interactions energy: -400.077 where: short stacking energy: -144.172 Base-Backbone interact. energy: 5.243 local terms energy: -193.367831 where: bonds (distance) C4'-P energy: -39.219 bonds (distance) P-C4' energy: -46.192 flat angles C4'-P-C4' energy: -34.001 flat angles P-C4'-P energy: -32.629 tors. eta vs tors. theta energy: -41.328 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 219 Temperature: 1.200000 Total energy: -707.539983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.539983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.339983 (E_RNA) where: Base-Base interactions energy: -389.102 where: short stacking energy: -147.348 Base-Backbone interact. energy: 5.883 local terms energy: -200.120527 where: bonds (distance) C4'-P energy: -39.777 bonds (distance) P-C4' energy: -47.943 flat angles C4'-P-C4' energy: -35.932 flat angles P-C4'-P energy: -32.459 tors. eta vs tors. theta energy: -44.010 Dist. restrs. and SS energy: -124.200 (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: 9 ===================================== Write number: 219 Temperature: 1.250000 Total energy: -704.216501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.216501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.016501 (E_RNA) where: Base-Base interactions energy: -387.441 where: short stacking energy: -142.791 Base-Backbone interact. energy: 5.013 local terms energy: -197.588131 where: bonds (distance) C4'-P energy: -40.240 bonds (distance) P-C4' energy: -47.689 flat angles C4'-P-C4' energy: -34.653 flat angles P-C4'-P energy: -32.912 tors. eta vs tors. theta energy: -42.095 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 219 Temperature: 1.300000 Total energy: -698.083344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.083344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.883344 (E_RNA) where: Base-Base interactions energy: -387.086 where: short stacking energy: -149.335 Base-Backbone interact. energy: 5.425 local terms energy: -192.221891 where: bonds (distance) C4'-P energy: -40.348 bonds (distance) P-C4' energy: -46.614 flat angles C4'-P-C4' energy: -33.912 flat angles P-C4'-P energy: -31.630 tors. eta vs tors. theta energy: -39.717 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 219 Temperature: 1.350000 Total energy: -700.335579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.335579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.135579 (E_RNA) where: Base-Base interactions energy: -386.367 where: short stacking energy: -147.804 Base-Backbone interact. energy: 5.082 local terms energy: -194.850620 where: bonds (distance) C4'-P energy: -39.201 bonds (distance) P-C4' energy: -47.489 flat angles C4'-P-C4' energy: -35.229 flat angles P-C4'-P energy: -29.355 tors. eta vs tors. theta energy: -43.577 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 220 Temperature: 0.900000 Total energy: -723.447779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.447779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.247779 (E_RNA) where: Base-Base interactions energy: -406.747 where: short stacking energy: -150.497 Base-Backbone interact. energy: 5.292 local terms energy: -197.792802 where: bonds (distance) C4'-P energy: -39.947 bonds (distance) P-C4' energy: -47.027 flat angles C4'-P-C4' energy: -34.658 flat angles P-C4'-P energy: -35.272 tors. eta vs tors. theta energy: -40.889 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 220 Temperature: 0.950000 Total energy: -715.664682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.664682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.464682 (E_RNA) where: Base-Base interactions energy: -399.117 where: short stacking energy: -152.467 Base-Backbone interact. energy: 5.447 local terms energy: -197.794807 where: bonds (distance) C4'-P energy: -39.007 bonds (distance) P-C4' energy: -47.946 flat angles C4'-P-C4' energy: -35.390 flat angles P-C4'-P energy: -30.821 tors. eta vs tors. theta energy: -44.630 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 220 Temperature: 1.000000 Total energy: -707.876623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.876623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.676623 (E_RNA) where: Base-Base interactions energy: -392.526 where: short stacking energy: -145.659 Base-Backbone interact. energy: 4.352 local terms energy: -195.501964 where: bonds (distance) C4'-P energy: -38.552 bonds (distance) P-C4' energy: -47.943 flat angles C4'-P-C4' energy: -35.275 flat angles P-C4'-P energy: -32.388 tors. eta vs tors. theta energy: -41.344 Dist. restrs. and SS energy: -124.200 (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: 1 ===================================== Write number: 220 Temperature: 1.050000 Total energy: -714.151809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.151809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.951809 (E_RNA) where: Base-Base interactions energy: -396.806 where: short stacking energy: -148.821 Base-Backbone interact. energy: 5.209 local terms energy: -198.354955 where: bonds (distance) C4'-P energy: -37.578 bonds (distance) P-C4' energy: -48.179 flat angles C4'-P-C4' energy: -36.541 flat angles P-C4'-P energy: -32.512 tors. eta vs tors. theta energy: -43.545 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 220 Temperature: 1.100000 Total energy: -712.301528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.301528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.101528 (E_RNA) where: Base-Base interactions energy: -396.157 where: short stacking energy: -152.607 Base-Backbone interact. energy: 5.422 local terms energy: -197.366780 where: bonds (distance) C4'-P energy: -39.885 bonds (distance) P-C4' energy: -47.449 flat angles C4'-P-C4' energy: -32.923 flat angles P-C4'-P energy: -33.219 tors. eta vs tors. theta energy: -43.892 Dist. restrs. and SS energy: -124.200 (S_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: 220 Temperature: 1.150000 Total energy: -706.972804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.972804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.772804 (E_RNA) where: Base-Base interactions energy: -388.401 where: short stacking energy: -145.875 Base-Backbone interact. energy: 4.900 local terms energy: -199.271829 where: bonds (distance) C4'-P energy: -38.999 bonds (distance) P-C4' energy: -47.689 flat angles C4'-P-C4' energy: -36.192 flat angles P-C4'-P energy: -33.857 tors. eta vs tors. theta energy: -42.536 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 220 Temperature: 1.200000 Total energy: -701.672641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.672641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.472641 (E_RNA) where: Base-Base interactions energy: -387.613 where: short stacking energy: -151.790 Base-Backbone interact. energy: 5.287 local terms energy: -195.146876 where: bonds (distance) C4'-P energy: -37.765 bonds (distance) P-C4' energy: -44.852 flat angles C4'-P-C4' energy: -36.542 flat angles P-C4'-P energy: -34.417 tors. eta vs tors. theta energy: -41.572 Dist. restrs. and SS energy: -124.200 (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: 6 ===================================== Write number: 220 Temperature: 1.250000 Total energy: -698.873236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.873236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.673236 (E_RNA) where: Base-Base interactions energy: -384.072 where: short stacking energy: -143.127 Base-Backbone interact. energy: 5.278 local terms energy: -195.879003 where: bonds (distance) C4'-P energy: -38.658 bonds (distance) P-C4' energy: -47.950 flat angles C4'-P-C4' energy: -34.720 flat angles P-C4'-P energy: -33.328 tors. eta vs tors. theta energy: -41.223 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 220 Temperature: 1.300000 Total energy: -703.720908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.720908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.520908 (E_RNA) where: Base-Base interactions energy: -388.437 where: short stacking energy: -145.317 Base-Backbone interact. energy: 5.368 local terms energy: -196.451903 where: bonds (distance) C4'-P energy: -38.970 bonds (distance) P-C4' energy: -47.682 flat angles C4'-P-C4' energy: -34.145 flat angles P-C4'-P energy: -32.631 tors. eta vs tors. theta energy: -43.024 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 220 Temperature: 1.350000 Total energy: -700.526257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.526257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.326257 (E_RNA) where: Base-Base interactions energy: -389.548 where: short stacking energy: -148.972 Base-Backbone interact. energy: 4.856 local terms energy: -191.633948 where: bonds (distance) C4'-P energy: -38.697 bonds (distance) P-C4' energy: -48.179 flat angles C4'-P-C4' energy: -33.526 flat angles P-C4'-P energy: -29.860 tors. eta vs tors. theta energy: -41.372 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 221 Temperature: 0.900000 Total energy: -725.004622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.004622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.804622 (E_RNA) where: Base-Base interactions energy: -407.847 where: short stacking energy: -148.539 Base-Backbone interact. energy: 5.202 local terms energy: -198.160375 where: bonds (distance) C4'-P energy: -38.837 bonds (distance) P-C4' energy: -47.713 flat angles C4'-P-C4' energy: -35.628 flat angles P-C4'-P energy: -33.645 tors. eta vs tors. theta energy: -42.337 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 221 Temperature: 0.950000 Total energy: -717.688807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.688807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.488807 (E_RNA) where: Base-Base interactions energy: -399.448 where: short stacking energy: -144.923 Base-Backbone interact. energy: 3.121 local terms energy: -197.161553 where: bonds (distance) C4'-P energy: -39.831 bonds (distance) P-C4' energy: -47.489 flat angles C4'-P-C4' energy: -35.516 flat angles P-C4'-P energy: -35.100 tors. eta vs tors. theta energy: -39.225 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 221 Temperature: 1.000000 Total energy: -713.326134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.326134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.126134 (E_RNA) where: Base-Base interactions energy: -397.443 where: short stacking energy: -149.453 Base-Backbone interact. energy: 4.947 local terms energy: -196.629554 where: bonds (distance) C4'-P energy: -38.377 bonds (distance) P-C4' energy: -47.660 flat angles C4'-P-C4' energy: -33.692 flat angles P-C4'-P energy: -32.403 tors. eta vs tors. theta energy: -44.496 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 221 Temperature: 1.050000 Total energy: -717.912041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.912041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.712041 (E_RNA) where: Base-Base interactions energy: -401.463 where: short stacking energy: -145.109 Base-Backbone interact. energy: 4.443 local terms energy: -196.691694 where: bonds (distance) C4'-P energy: -40.356 bonds (distance) P-C4' energy: -47.449 flat angles C4'-P-C4' energy: -36.669 flat angles P-C4'-P energy: -32.290 tors. eta vs tors. theta energy: -39.928 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 221 Temperature: 1.100000 Total energy: -706.633675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.633675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.433675 (E_RNA) where: Base-Base interactions energy: -391.150 where: short stacking energy: -147.654 Base-Backbone interact. energy: 5.328 local terms energy: -196.612292 where: bonds (distance) C4'-P energy: -38.084 bonds (distance) P-C4' energy: -47.943 flat angles C4'-P-C4' energy: -36.563 flat angles P-C4'-P energy: -33.675 tors. eta vs tors. theta energy: -40.346 Dist. restrs. and SS energy: -124.200 (S_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: 221 Temperature: 1.150000 Total energy: -692.897617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.897617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.697617 (E_RNA) where: Base-Base interactions energy: -378.762 where: short stacking energy: -145.841 Base-Backbone interact. energy: 5.065 local terms energy: -195.000647 where: bonds (distance) C4'-P energy: -39.831 bonds (distance) P-C4' energy: -47.689 flat angles C4'-P-C4' energy: -36.371 flat angles P-C4'-P energy: -32.779 tors. eta vs tors. theta energy: -38.331 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 221 Temperature: 1.200000 Total energy: -713.456758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.456758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.256758 (E_RNA) where: Base-Base interactions energy: -395.450 where: short stacking energy: -152.691 Base-Backbone interact. energy: 5.250 local terms energy: -199.056119 where: bonds (distance) C4'-P energy: -39.653 bonds (distance) P-C4' energy: -47.428 flat angles C4'-P-C4' energy: -36.865 flat angles P-C4'-P energy: -33.318 tors. eta vs tors. theta energy: -41.793 Dist. restrs. and SS energy: -124.200 (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: 5 ===================================== Write number: 221 Temperature: 1.250000 Total energy: -702.294535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.294535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.094535 (E_RNA) where: Base-Base interactions energy: -386.436 where: short stacking energy: -151.071 Base-Backbone interact. energy: 5.398 local terms energy: -197.056936 where: bonds (distance) C4'-P energy: -39.317 bonds (distance) P-C4' energy: -47.664 flat angles C4'-P-C4' energy: -34.953 flat angles P-C4'-P energy: -31.828 tors. eta vs tors. theta energy: -43.295 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 221 Temperature: 1.300000 Total energy: -708.997919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.997919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.797919 (E_RNA) where: Base-Base interactions energy: -398.087 where: short stacking energy: -153.429 Base-Backbone interact. energy: 5.307 local terms energy: -192.017557 where: bonds (distance) C4'-P energy: -35.666 bonds (distance) P-C4' energy: -47.170 flat angles C4'-P-C4' energy: -34.665 flat angles P-C4'-P energy: -31.645 tors. eta vs tors. theta energy: -42.872 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 221 Temperature: 1.350000 Total energy: -702.159571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.159571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.959571 (E_RNA) where: Base-Base interactions energy: -387.683 where: short stacking energy: -146.930 Base-Backbone interact. energy: 5.370 local terms energy: -195.646547 where: bonds (distance) C4'-P energy: -39.222 bonds (distance) P-C4' energy: -46.934 flat angles C4'-P-C4' energy: -36.090 flat angles P-C4'-P energy: -32.343 tors. eta vs tors. theta energy: -41.057 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 222 Temperature: 0.900000 Total energy: -716.723389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.723389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.523389 (E_RNA) where: Base-Base interactions energy: -395.854 where: short stacking energy: -153.330 Base-Backbone interact. energy: 4.495 local terms energy: -201.163769 where: bonds (distance) C4'-P energy: -40.141 bonds (distance) P-C4' energy: -46.772 flat angles C4'-P-C4' energy: -36.485 flat angles P-C4'-P energy: -34.789 tors. eta vs tors. theta energy: -42.977 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 222 Temperature: 0.950000 Total energy: -725.580588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.580588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.380588 (E_RNA) where: Base-Base interactions energy: -408.090 where: short stacking energy: -148.318 Base-Backbone interact. energy: 5.240 local terms energy: -198.530726 where: bonds (distance) C4'-P energy: -39.487 bonds (distance) P-C4' energy: -48.182 flat angles C4'-P-C4' energy: -35.306 flat angles P-C4'-P energy: -33.993 tors. eta vs tors. theta energy: -41.563 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 222 Temperature: 1.000000 Total energy: -725.792679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.792679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.592679 (E_RNA) where: Base-Base interactions energy: -407.889 where: short stacking energy: -150.153 Base-Backbone interact. energy: 5.241 local terms energy: -198.944642 where: bonds (distance) C4'-P energy: -38.961 bonds (distance) P-C4' energy: -47.943 flat angles C4'-P-C4' energy: -36.446 flat angles P-C4'-P energy: -34.039 tors. eta vs tors. theta energy: -41.556 Dist. restrs. and SS energy: -124.200 (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: 4 ===================================== Write number: 222 Temperature: 1.050000 Total energy: -706.897028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.897028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.697028 (E_RNA) where: Base-Base interactions energy: -390.964 where: short stacking energy: -152.597 Base-Backbone interact. energy: 5.432 local terms energy: -197.164536 where: bonds (distance) C4'-P energy: -38.866 bonds (distance) P-C4' energy: -48.176 flat angles C4'-P-C4' energy: -33.947 flat angles P-C4'-P energy: -32.866 tors. eta vs tors. theta energy: -43.310 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 222 Temperature: 1.100000 Total energy: -711.692089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.692089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.492089 (E_RNA) where: Base-Base interactions energy: -394.860 where: short stacking energy: -149.861 Base-Backbone interact. energy: 5.405 local terms energy: -198.036827 where: bonds (distance) C4'-P energy: -39.371 bonds (distance) P-C4' energy: -47.660 flat angles C4'-P-C4' energy: -33.576 flat angles P-C4'-P energy: -33.238 tors. eta vs tors. theta energy: -44.192 Dist. restrs. and SS energy: -124.200 (S_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: 222 Temperature: 1.150000 Total energy: -706.234333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.234333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.034333 (E_RNA) where: Base-Base interactions energy: -392.225 where: short stacking energy: -149.240 Base-Backbone interact. energy: 6.010 local terms energy: -195.818931 where: bonds (distance) C4'-P energy: -39.653 bonds (distance) P-C4' energy: -47.238 flat angles C4'-P-C4' energy: -34.751 flat angles P-C4'-P energy: -31.492 tors. eta vs tors. theta energy: -42.685 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 222 Temperature: 1.200000 Total energy: -709.268997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.268997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.068997 (E_RNA) where: Base-Base interactions energy: -396.534 where: short stacking energy: -146.509 Base-Backbone interact. energy: 5.253 local terms energy: -193.787232 where: bonds (distance) C4'-P energy: -39.147 bonds (distance) P-C4' energy: -47.027 flat angles C4'-P-C4' energy: -35.491 flat angles P-C4'-P energy: -31.367 tors. eta vs tors. theta energy: -40.755 Dist. restrs. and SS energy: -124.200 (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: 222 Temperature: 1.250000 Total energy: -699.265194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.265194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.065194 (E_RNA) where: Base-Base interactions energy: -385.095 where: short stacking energy: -146.511 Base-Backbone interact. energy: 5.280 local terms energy: -195.250806 where: bonds (distance) C4'-P energy: -38.171 bonds (distance) P-C4' energy: -47.943 flat angles C4'-P-C4' energy: -32.995 flat angles P-C4'-P energy: -34.160 tors. eta vs tors. theta energy: -41.982 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 222 Temperature: 1.300000 Total energy: -712.496300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.496300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.296300 (E_RNA) where: Base-Base interactions energy: -394.413 where: short stacking energy: -147.269 Base-Backbone interact. energy: 5.297 local terms energy: -199.180534 where: bonds (distance) C4'-P energy: -40.054 bonds (distance) P-C4' energy: -47.489 flat angles C4'-P-C4' energy: -35.846 flat angles P-C4'-P energy: -34.595 tors. eta vs tors. theta energy: -41.196 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 222 Temperature: 1.350000 Total energy: -702.927588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.927588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.727588 (E_RNA) where: Base-Base interactions energy: -389.620 where: short stacking energy: -151.131 Base-Backbone interact. energy: 5.038 local terms energy: -194.145929 where: bonds (distance) C4'-P energy: -33.471 bonds (distance) P-C4' energy: -47.943 flat angles C4'-P-C4' energy: -36.690 flat angles P-C4'-P energy: -33.110 tors. eta vs tors. theta energy: -42.932 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 223 Temperature: 0.900000 Total energy: -716.784842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.784842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.584842 (E_RNA) where: Base-Base interactions energy: -399.431 where: short stacking energy: -153.866 Base-Backbone interact. energy: 5.312 local terms energy: -198.466167 where: bonds (distance) C4'-P energy: -40.141 bonds (distance) P-C4' energy: -48.172 flat angles C4'-P-C4' energy: -36.546 flat angles P-C4'-P energy: -31.503 tors. eta vs tors. theta energy: -42.104 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 223 Temperature: 0.950000 Total energy: -712.463379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.463379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.263379 (E_RNA) where: Base-Base interactions energy: -400.270 where: short stacking energy: -143.408 Base-Backbone interact. energy: 5.235 local terms energy: -193.228122 where: bonds (distance) C4'-P energy: -39.699 bonds (distance) P-C4' energy: -47.244 flat angles C4'-P-C4' energy: -36.088 flat angles P-C4'-P energy: -29.313 tors. eta vs tors. theta energy: -40.884 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 223 Temperature: 1.000000 Total energy: -720.935197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.935197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.735197 (E_RNA) where: Base-Base interactions energy: -407.753 where: short stacking energy: -148.120 Base-Backbone interact. energy: 4.590 local terms energy: -193.572345 where: bonds (distance) C4'-P energy: -37.612 bonds (distance) P-C4' energy: -48.176 flat angles C4'-P-C4' energy: -35.083 flat angles P-C4'-P energy: -31.427 tors. eta vs tors. theta energy: -41.274 Dist. restrs. and SS energy: -124.200 (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: 1 ===================================== Write number: 223 Temperature: 1.050000 Total energy: -716.999422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.999422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.799422 (E_RNA) where: Base-Base interactions energy: -398.068 where: short stacking energy: -147.131 Base-Backbone interact. energy: 5.837 local terms energy: -200.568268 where: bonds (distance) C4'-P energy: -40.394 bonds (distance) P-C4' energy: -47.030 flat angles C4'-P-C4' energy: -36.772 flat angles P-C4'-P energy: -32.183 tors. eta vs tors. theta energy: -44.190 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 223 Temperature: 1.100000 Total energy: -703.516300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.516300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.316300 (E_RNA) where: Base-Base interactions energy: -388.868 where: short stacking energy: -151.567 Base-Backbone interact. energy: 5.466 local terms energy: -195.913956 where: bonds (distance) C4'-P energy: -39.760 bonds (distance) P-C4' energy: -47.492 flat angles C4'-P-C4' energy: -34.821 flat angles P-C4'-P energy: -32.162 tors. eta vs tors. theta energy: -41.678 Dist. restrs. and SS energy: -124.200 (S_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: 223 Temperature: 1.150000 Total energy: -716.005124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.005124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.805124 (E_RNA) where: Base-Base interactions energy: -399.333 where: short stacking energy: -151.747 Base-Backbone interact. energy: 5.310 local terms energy: -197.781453 where: bonds (distance) C4'-P energy: -39.591 bonds (distance) P-C4' energy: -46.903 flat angles C4'-P-C4' energy: -36.230 flat angles P-C4'-P energy: -31.988 tors. eta vs tors. theta energy: -43.070 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 223 Temperature: 1.200000 Total energy: -707.652467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.652467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.452467 (E_RNA) where: Base-Base interactions energy: -393.547 where: short stacking energy: -145.400 Base-Backbone interact. energy: 5.130 local terms energy: -195.035396 where: bonds (distance) C4'-P energy: -36.369 bonds (distance) P-C4' energy: -47.918 flat angles C4'-P-C4' energy: -35.838 flat angles P-C4'-P energy: -34.452 tors. eta vs tors. theta energy: -40.459 Dist. restrs. and SS energy: -124.200 (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: 3 ===================================== Write number: 223 Temperature: 1.250000 Total energy: -712.438243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.438243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.238243 (E_RNA) where: Base-Base interactions energy: -396.465 where: short stacking energy: -155.013 Base-Backbone interact. energy: 5.361 local terms energy: -197.134079 where: bonds (distance) C4'-P energy: -40.348 bonds (distance) P-C4' energy: -47.918 flat angles C4'-P-C4' energy: -33.785 flat angles P-C4'-P energy: -32.297 tors. eta vs tors. theta energy: -42.786 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 223 Temperature: 1.300000 Total energy: -706.284913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.284913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.084913 (E_RNA) where: Base-Base interactions energy: -391.767 where: short stacking energy: -154.442 Base-Backbone interact. energy: 4.937 local terms energy: -195.255748 where: bonds (distance) C4'-P energy: -38.374 bonds (distance) P-C4' energy: -47.921 flat angles C4'-P-C4' energy: -36.230 flat angles P-C4'-P energy: -30.086 tors. eta vs tors. theta energy: -42.644 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 223 Temperature: 1.350000 Total energy: -698.418070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.418070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.218070 (E_RNA) where: Base-Base interactions energy: -386.518 where: short stacking energy: -150.071 Base-Backbone interact. energy: 7.343 local terms energy: -195.043420 where: bonds (distance) C4'-P energy: -38.633 bonds (distance) P-C4' energy: -45.195 flat angles C4'-P-C4' energy: -35.666 flat angles P-C4'-P energy: -32.666 tors. eta vs tors. theta energy: -42.883 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 224 Temperature: 0.900000 Total energy: -720.671627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.671627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.471627 (E_RNA) where: Base-Base interactions energy: -400.648 where: short stacking energy: -157.253 Base-Backbone interact. energy: 2.617 local terms energy: -198.441071 where: bonds (distance) C4'-P energy: -40.356 bonds (distance) P-C4' energy: -47.950 flat angles C4'-P-C4' energy: -35.215 flat angles P-C4'-P energy: -31.247 tors. eta vs tors. theta energy: -43.673 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 224 Temperature: 0.950000 Total energy: -716.618993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.618993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.418993 (E_RNA) where: Base-Base interactions energy: -400.561 where: short stacking energy: -156.111 Base-Backbone interact. energy: 5.384 local terms energy: -197.241611 where: bonds (distance) C4'-P energy: -38.518 bonds (distance) P-C4' energy: -47.139 flat angles C4'-P-C4' energy: -35.463 flat angles P-C4'-P energy: -34.114 tors. eta vs tors. theta energy: -42.008 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 224 Temperature: 1.000000 Total energy: -715.028175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.028175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.828175 (E_RNA) where: Base-Base interactions energy: -394.606 where: short stacking energy: -155.727 Base-Backbone interact. energy: 3.198 local terms energy: -199.419449 where: bonds (distance) C4'-P energy: -38.634 bonds (distance) P-C4' energy: -47.456 flat angles C4'-P-C4' energy: -36.200 flat angles P-C4'-P energy: -34.474 tors. eta vs tors. theta energy: -42.656 Dist. restrs. and SS energy: -124.200 (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: 224 Temperature: 1.050000 Total energy: -722.347167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.347167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.147167 (E_RNA) where: Base-Base interactions energy: -406.295 where: short stacking energy: -149.367 Base-Backbone interact. energy: 5.278 local terms energy: -197.130271 where: bonds (distance) C4'-P energy: -38.526 bonds (distance) P-C4' energy: -47.005 flat angles C4'-P-C4' energy: -36.214 flat angles P-C4'-P energy: -33.798 tors. eta vs tors. theta energy: -41.588 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 224 Temperature: 1.100000 Total energy: -714.692003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.692003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.492003 (E_RNA) where: Base-Base interactions energy: -392.817 where: short stacking energy: -151.753 Base-Backbone interact. energy: 2.387 local terms energy: -200.062811 where: bonds (distance) C4'-P energy: -40.278 bonds (distance) P-C4' energy: -47.263 flat angles C4'-P-C4' energy: -35.715 flat angles P-C4'-P energy: -33.605 tors. eta vs tors. theta energy: -43.202 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. 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: -710.793154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.793154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.593154 (E_RNA) where: Base-Base interactions energy: -394.000 where: short stacking energy: -149.456 Base-Backbone interact. energy: 5.251 local terms energy: -197.844925 where: bonds (distance) C4'-P energy: -39.591 bonds (distance) P-C4' energy: -47.266 flat angles C4'-P-C4' energy: -36.580 flat angles P-C4'-P energy: -32.686 tors. eta vs tors. theta energy: -41.722 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 224 Temperature: 1.200000 Total energy: -710.593245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.593245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.393245 (E_RNA) where: Base-Base interactions energy: -397.979 where: short stacking energy: -152.324 Base-Backbone interact. energy: 5.286 local terms energy: -193.700214 where: bonds (distance) C4'-P energy: -36.928 bonds (distance) P-C4' energy: -47.164 flat angles C4'-P-C4' energy: -34.789 flat angles P-C4'-P energy: -33.478 tors. eta vs tors. theta energy: -41.341 Dist. restrs. and SS energy: -124.200 (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: 9 ===================================== Write number: 224 Temperature: 1.250000 Total energy: -710.645960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.645960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.445960 (E_RNA) where: Base-Base interactions energy: -392.556 where: short stacking energy: -144.799 Base-Backbone interact. energy: 4.605 local terms energy: -198.495291 where: bonds (distance) C4'-P energy: -39.583 bonds (distance) P-C4' energy: -47.707 flat angles C4'-P-C4' energy: -36.355 flat angles P-C4'-P energy: -33.505 tors. eta vs tors. theta energy: -41.347 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 224 Temperature: 1.300000 Total energy: -710.886228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.886228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.686228 (E_RNA) where: Base-Base interactions energy: -394.738 where: short stacking energy: -155.423 Base-Backbone interact. energy: 5.344 local terms energy: -197.292172 where: bonds (distance) C4'-P energy: -38.506 bonds (distance) P-C4' energy: -47.943 flat angles C4'-P-C4' energy: -36.425 flat angles P-C4'-P energy: -33.216 tors. eta vs tors. theta energy: -41.201 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 224 Temperature: 1.350000 Total energy: -702.282017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.282017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.082017 (E_RNA) where: Base-Base interactions energy: -389.540 where: short stacking energy: -147.640 Base-Backbone interact. energy: 5.443 local terms energy: -193.984980 where: bonds (distance) C4'-P energy: -38.009 bonds (distance) P-C4' energy: -47.660 flat angles C4'-P-C4' energy: -34.558 flat angles P-C4'-P energy: -34.199 tors. eta vs tors. theta energy: -39.559 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 225 Temperature: 0.900000 Total energy: -710.743525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.743525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.543525 (E_RNA) where: Base-Base interactions energy: -392.208 where: short stacking energy: -148.556 Base-Backbone interact. energy: 4.934 local terms energy: -199.269593 where: bonds (distance) C4'-P energy: -39.007 bonds (distance) P-C4' energy: -47.139 flat angles C4'-P-C4' energy: -35.410 flat angles P-C4'-P energy: -34.462 tors. eta vs tors. theta energy: -43.252 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 225 Temperature: 0.950000 Total energy: -719.459119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.459119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.259119 (E_RNA) where: Base-Base interactions energy: -400.650 where: short stacking energy: -155.891 Base-Backbone interact. energy: 2.786 local terms energy: -197.395812 where: bonds (distance) C4'-P energy: -38.808 bonds (distance) P-C4' energy: -47.943 flat angles C4'-P-C4' energy: -34.714 flat angles P-C4'-P energy: -32.882 tors. eta vs tors. theta energy: -43.049 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 225 Temperature: 1.000000 Total energy: -717.391094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.391094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.191094 (E_RNA) where: Base-Base interactions energy: -395.344 where: short stacking energy: -153.480 Base-Backbone interact. energy: 2.941 local terms energy: -200.788120 where: bonds (distance) C4'-P energy: -40.232 bonds (distance) P-C4' energy: -48.176 flat angles C4'-P-C4' energy: -36.655 flat angles P-C4'-P energy: -32.789 tors. eta vs tors. theta energy: -42.936 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 225 Temperature: 1.050000 Total energy: -713.723910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.723910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.523910 (E_RNA) where: Base-Base interactions energy: -396.509 where: short stacking energy: -152.728 Base-Backbone interact. energy: 4.515 local terms energy: -197.530241 where: bonds (distance) C4'-P energy: -39.583 bonds (distance) P-C4' energy: -47.403 flat angles C4'-P-C4' energy: -35.738 flat angles P-C4'-P energy: -31.709 tors. eta vs tors. theta energy: -43.097 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 225 Temperature: 1.100000 Total energy: -709.967336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.967336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.767336 (E_RNA) where: Base-Base interactions energy: -395.449 where: short stacking energy: -148.251 Base-Backbone interact. energy: 4.956 local terms energy: -195.274737 where: bonds (distance) C4'-P energy: -38.758 bonds (distance) P-C4' energy: -47.428 flat angles C4'-P-C4' energy: -35.383 flat angles P-C4'-P energy: -32.558 tors. eta vs tors. theta energy: -41.148 Dist. restrs. and SS energy: -124.200 (S_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: 225 Temperature: 1.150000 Total energy: -705.398165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.398165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.198165 (E_RNA) where: Base-Base interactions energy: -388.333 where: short stacking energy: -153.870 Base-Backbone interact. energy: 3.911 local terms energy: -196.776451 where: bonds (distance) C4'-P energy: -37.988 bonds (distance) P-C4' energy: -47.023 flat angles C4'-P-C4' energy: -34.311 flat angles P-C4'-P energy: -33.840 tors. eta vs tors. theta energy: -43.614 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 225 Temperature: 1.200000 Total energy: -706.707381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.707381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.507381 (E_RNA) where: Base-Base interactions energy: -390.608 where: short stacking energy: -152.415 Base-Backbone interact. energy: 4.688 local terms energy: -196.587491 where: bonds (distance) C4'-P energy: -38.659 bonds (distance) P-C4' energy: -44.853 flat angles C4'-P-C4' energy: -36.957 flat angles P-C4'-P energy: -33.936 tors. eta vs tors. theta energy: -42.182 Dist. restrs. and SS energy: -124.200 (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: 6 ===================================== Write number: 225 Temperature: 1.250000 Total energy: -713.952201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.952201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.752201 (E_RNA) where: Base-Base interactions energy: -395.657 where: short stacking energy: -144.255 Base-Backbone interact. energy: 5.080 local terms energy: -199.175141 where: bonds (distance) C4'-P energy: -40.100 bonds (distance) P-C4' energy: -47.710 flat angles C4'-P-C4' energy: -36.065 flat angles P-C4'-P energy: -34.274 tors. eta vs tors. theta energy: -41.027 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 225 Temperature: 1.300000 Total energy: -700.840458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.840458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.640458 (E_RNA) where: Base-Base interactions energy: -390.529 where: short stacking energy: -142.280 Base-Backbone interact. energy: 5.915 local terms energy: -192.026316 where: bonds (distance) C4'-P energy: -34.034 bonds (distance) P-C4' energy: -47.139 flat angles C4'-P-C4' energy: -36.673 flat angles P-C4'-P energy: -33.327 tors. eta vs tors. theta energy: -40.854 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 225 Temperature: 1.350000 Total energy: -700.511731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.511731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.311731 (E_RNA) where: Base-Base interactions energy: -386.271 where: short stacking energy: -147.874 Base-Backbone interact. energy: 2.737 local terms energy: -192.777825 where: bonds (distance) C4'-P energy: -38.742 bonds (distance) P-C4' energy: -47.005 flat angles C4'-P-C4' energy: -35.695 flat angles P-C4'-P energy: -30.995 tors. eta vs tors. theta energy: -40.340 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 226 Temperature: 0.900000 Total energy: -719.685667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.685667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.485667 (E_RNA) where: Base-Base interactions energy: -401.305 where: short stacking energy: -156.530 Base-Backbone interact. energy: 4.196 local terms energy: -198.377411 where: bonds (distance) C4'-P energy: -39.214 bonds (distance) P-C4' energy: -47.692 flat angles C4'-P-C4' energy: -36.162 flat angles P-C4'-P energy: -32.796 tors. eta vs tors. theta energy: -42.514 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 226 Temperature: 0.950000 Total energy: -715.563542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.563542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.363542 (E_RNA) where: Base-Base interactions energy: -399.161 where: short stacking energy: -149.607 Base-Backbone interact. energy: 5.923 local terms energy: -198.124920 where: bonds (distance) C4'-P energy: -39.244 bonds (distance) P-C4' energy: -47.496 flat angles C4'-P-C4' energy: -34.857 flat angles P-C4'-P energy: -31.720 tors. eta vs tors. theta energy: -44.809 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 226 Temperature: 1.000000 Total energy: -714.613875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.613875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.413875 (E_RNA) where: Base-Base interactions energy: -394.497 where: short stacking energy: -153.048 Base-Backbone interact. energy: 1.929 local terms energy: -197.846131 where: bonds (distance) C4'-P energy: -39.317 bonds (distance) P-C4' energy: -47.685 flat angles C4'-P-C4' energy: -35.599 flat angles P-C4'-P energy: -32.350 tors. eta vs tors. theta energy: -42.895 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 226 Temperature: 1.050000 Total energy: -710.399576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.399576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.199576 (E_RNA) where: Base-Base interactions energy: -398.164 where: short stacking energy: -152.982 Base-Backbone interact. energy: 5.305 local terms energy: -193.340688 where: bonds (distance) C4'-P energy: -39.876 bonds (distance) P-C4' energy: -44.086 flat angles C4'-P-C4' energy: -36.074 flat angles P-C4'-P energy: -33.791 tors. eta vs tors. theta energy: -39.513 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 226 Temperature: 1.100000 Total energy: -704.596667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.596667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.396667 (E_RNA) where: Base-Base interactions energy: -389.480 where: short stacking energy: -151.524 Base-Backbone interact. energy: 5.105 local terms energy: -196.022449 where: bonds (distance) C4'-P energy: -39.317 bonds (distance) P-C4' energy: -47.139 flat angles C4'-P-C4' energy: -34.813 flat angles P-C4'-P energy: -31.871 tors. eta vs tors. theta energy: -42.882 Dist. restrs. and SS energy: -124.200 (S_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: 226 Temperature: 1.150000 Total energy: -709.547621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.547621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.347621 (E_RNA) where: Base-Base interactions energy: -396.309 where: short stacking energy: -152.032 Base-Backbone interact. energy: 5.994 local terms energy: -195.032613 where: bonds (distance) C4'-P energy: -37.976 bonds (distance) P-C4' energy: -47.918 flat angles C4'-P-C4' energy: -34.272 flat angles P-C4'-P energy: -31.001 tors. eta vs tors. theta energy: -43.865 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 226 Temperature: 1.200000 Total energy: -709.577903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.577903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.377903 (E_RNA) where: Base-Base interactions energy: -396.696 where: short stacking energy: -148.174 Base-Backbone interact. energy: 5.654 local terms energy: -194.335932 where: bonds (distance) C4'-P energy: -36.369 bonds (distance) P-C4' energy: -47.915 flat angles C4'-P-C4' energy: -33.830 flat angles P-C4'-P energy: -32.046 tors. eta vs tors. theta energy: -44.176 Dist. restrs. and SS energy: -124.200 (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: 4 ===================================== Write number: 226 Temperature: 1.250000 Total energy: -699.241036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.241036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.041036 (E_RNA) where: Base-Base interactions energy: -384.347 where: short stacking energy: -146.356 Base-Backbone interact. energy: 5.215 local terms energy: -195.909015 where: bonds (distance) C4'-P energy: -40.133 bonds (distance) P-C4' energy: -47.685 flat angles C4'-P-C4' energy: -33.278 flat angles P-C4'-P energy: -32.360 tors. eta vs tors. theta energy: -42.453 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 226 Temperature: 1.300000 Total energy: -708.090147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.090147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.890147 (E_RNA) where: Base-Base interactions energy: -396.311 where: short stacking energy: -144.463 Base-Backbone interact. energy: 5.958 local terms energy: -193.536856 where: bonds (distance) C4'-P energy: -40.348 bonds (distance) P-C4' energy: -45.927 flat angles C4'-P-C4' energy: -34.083 flat angles P-C4'-P energy: -34.351 tors. eta vs tors. theta energy: -38.828 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 226 Temperature: 1.350000 Total energy: -704.152605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.152605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.952605 (E_RNA) where: Base-Base interactions energy: -385.246 where: short stacking energy: -146.098 Base-Backbone interact. energy: 4.541 local terms energy: -199.246878 where: bonds (distance) C4'-P energy: -39.831 bonds (distance) P-C4' energy: -45.882 flat angles C4'-P-C4' energy: -36.033 flat angles P-C4'-P energy: -32.829 tors. eta vs tors. theta energy: -44.672 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 227 Temperature: 0.900000 Total energy: -719.815654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.815654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.615654 (E_RNA) where: Base-Base interactions energy: -403.825 where: short stacking energy: -156.494 Base-Backbone interact. energy: 5.455 local terms energy: -197.245845 where: bonds (distance) C4'-P energy: -39.947 bonds (distance) P-C4' energy: -48.176 flat angles C4'-P-C4' energy: -34.902 flat angles P-C4'-P energy: -31.368 tors. eta vs tors. theta energy: -42.853 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 227 Temperature: 0.950000 Total energy: -716.868114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.868114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.668114 (E_RNA) where: Base-Base interactions energy: -397.110 where: short stacking energy: -154.111 Base-Backbone interact. energy: 5.314 local terms energy: -200.871700 where: bonds (distance) C4'-P energy: -40.356 bonds (distance) P-C4' energy: -48.182 flat angles C4'-P-C4' energy: -36.101 flat angles P-C4'-P energy: -32.501 tors. eta vs tors. theta energy: -43.731 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 227 Temperature: 1.000000 Total energy: -716.431610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.431610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.231610 (E_RNA) where: Base-Base interactions energy: -397.319 where: short stacking energy: -152.709 Base-Backbone interact. energy: 3.987 local terms energy: -198.899545 where: bonds (distance) C4'-P energy: -40.286 bonds (distance) P-C4' energy: -47.713 flat angles C4'-P-C4' energy: -35.543 flat angles P-C4'-P energy: -33.123 tors. eta vs tors. theta energy: -42.234 Dist. restrs. and SS energy: -124.200 (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: 227 Temperature: 1.050000 Total energy: -713.205982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.205982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.005982 (E_RNA) where: Base-Base interactions energy: -400.316 where: short stacking energy: -153.144 Base-Backbone interact. energy: 5.487 local terms energy: -194.176857 where: bonds (distance) C4'-P energy: -36.656 bonds (distance) P-C4' energy: -47.008 flat angles C4'-P-C4' energy: -35.471 flat angles P-C4'-P energy: -30.420 tors. eta vs tors. theta energy: -44.622 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 227 Temperature: 1.100000 Total energy: -715.444347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.444347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.244347 (E_RNA) where: Base-Base interactions energy: -396.867 where: short stacking energy: -148.761 Base-Backbone interact. energy: 5.403 local terms energy: -199.780553 where: bonds (distance) C4'-P energy: -39.395 bonds (distance) P-C4' energy: -47.946 flat angles C4'-P-C4' energy: -36.887 flat angles P-C4'-P energy: -32.926 tors. eta vs tors. theta energy: -42.626 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 227 Temperature: 1.150000 Total energy: -714.443227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.443227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.243227 (E_RNA) where: Base-Base interactions energy: -398.952 where: short stacking energy: -146.867 Base-Backbone interact. energy: 5.356 local terms energy: -196.647909 where: bonds (distance) C4'-P energy: -40.116 bonds (distance) P-C4' energy: -47.946 flat angles C4'-P-C4' energy: -36.164 flat angles P-C4'-P energy: -30.381 tors. eta vs tors. theta energy: -42.040 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 227 Temperature: 1.200000 Total energy: -712.515294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.515294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.315294 (E_RNA) where: Base-Base interactions energy: -402.369 where: short stacking energy: -149.713 Base-Backbone interact. energy: 5.388 local terms energy: -191.334717 where: bonds (distance) C4'-P energy: -36.684 bonds (distance) P-C4' energy: -47.943 flat angles C4'-P-C4' energy: -35.813 flat angles P-C4'-P energy: -30.492 tors. eta vs tors. theta energy: -40.403 Dist. restrs. and SS energy: -124.200 (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: 227 Temperature: 1.250000 Total energy: -700.102650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.102650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.902650 (E_RNA) where: Base-Base interactions energy: -394.077 where: short stacking energy: -141.488 Base-Backbone interact. energy: 5.224 local terms energy: -187.049876 where: bonds (distance) C4'-P energy: -38.865 bonds (distance) P-C4' energy: -46.551 flat angles C4'-P-C4' energy: -34.523 flat angles P-C4'-P energy: -29.722 tors. eta vs tors. theta energy: -37.388 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 227 Temperature: 1.300000 Total energy: -707.517507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.517507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.317507 (E_RNA) where: Base-Base interactions energy: -393.216 where: short stacking energy: -149.814 Base-Backbone interact. energy: 5.069 local terms energy: -195.170302 where: bonds (distance) C4'-P energy: -37.417 bonds (distance) P-C4' energy: -45.211 flat angles C4'-P-C4' energy: -36.567 flat angles P-C4'-P energy: -32.825 tors. eta vs tors. theta energy: -43.151 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 227 Temperature: 1.350000 Total energy: -703.741463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.741463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.541463 (E_RNA) where: Base-Base interactions energy: -386.025 where: short stacking energy: -149.949 Base-Backbone interact. energy: 5.466 local terms energy: -198.982043 where: bonds (distance) C4'-P energy: -39.395 bonds (distance) P-C4' energy: -47.682 flat angles C4'-P-C4' energy: -36.307 flat angles P-C4'-P energy: -34.678 tors. eta vs tors. theta energy: -40.920 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 228 Temperature: 0.900000 Total energy: -715.136661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.136661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.936661 (E_RNA) where: Base-Base interactions energy: -396.406 where: short stacking energy: -154.528 Base-Backbone interact. energy: 5.198 local terms energy: -199.728698 where: bonds (distance) C4'-P energy: -38.626 bonds (distance) P-C4' energy: -47.492 flat angles C4'-P-C4' energy: -36.810 flat angles P-C4'-P energy: -33.795 tors. eta vs tors. theta energy: -43.006 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 228 Temperature: 0.950000 Total energy: -719.984649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.984649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.784649 (E_RNA) where: Base-Base interactions energy: -401.439 where: short stacking energy: -157.267 Base-Backbone interact. energy: 4.847 local terms energy: -199.192983 where: bonds (distance) C4'-P energy: -40.232 bonds (distance) P-C4' energy: -47.263 flat angles C4'-P-C4' energy: -34.906 flat angles P-C4'-P energy: -33.991 tors. eta vs tors. theta energy: -42.802 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 228 Temperature: 1.000000 Total energy: -715.555930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.555930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.355930 (E_RNA) where: Base-Base interactions energy: -399.845 where: short stacking energy: -153.761 Base-Backbone interact. energy: 4.780 local terms energy: -196.290795 where: bonds (distance) C4'-P energy: -38.813 bonds (distance) P-C4' energy: -46.572 flat angles C4'-P-C4' energy: -35.715 flat angles P-C4'-P energy: -33.474 tors. eta vs tors. theta energy: -41.717 Dist. restrs. and SS energy: -124.200 (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: 228 Temperature: 1.050000 Total energy: -711.711474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.711474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.511474 (E_RNA) where: Base-Base interactions energy: -392.691 where: short stacking energy: -150.268 Base-Backbone interact. energy: 5.341 local terms energy: -200.161887 where: bonds (distance) C4'-P energy: -39.947 bonds (distance) P-C4' energy: -47.259 flat angles C4'-P-C4' energy: -34.713 flat angles P-C4'-P energy: -33.815 tors. eta vs tors. theta energy: -44.428 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 228 Temperature: 1.100000 Total energy: -714.134130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.134130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.934130 (E_RNA) where: Base-Base interactions energy: -396.219 where: short stacking energy: -153.527 Base-Backbone interact. energy: 5.404 local terms energy: -199.119475 where: bonds (distance) C4'-P energy: -39.831 bonds (distance) P-C4' energy: -47.424 flat angles C4'-P-C4' energy: -36.255 flat angles P-C4'-P energy: -33.359 tors. eta vs tors. theta energy: -42.251 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 228 Temperature: 1.150000 Total energy: -701.620089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.620089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.420089 (E_RNA) where: Base-Base interactions energy: -387.041 where: short stacking energy: -144.594 Base-Backbone interact. energy: 5.320 local terms energy: -195.698669 where: bonds (distance) C4'-P energy: -40.232 bonds (distance) P-C4' energy: -47.915 flat angles C4'-P-C4' energy: -35.037 flat angles P-C4'-P energy: -31.780 tors. eta vs tors. theta energy: -40.736 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 228 Temperature: 1.200000 Total energy: -703.641437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.641437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.441437 (E_RNA) where: Base-Base interactions energy: -385.459 where: short stacking energy: -151.789 Base-Backbone interact. energy: 5.447 local terms energy: -199.429956 where: bonds (distance) C4'-P energy: -40.580 bonds (distance) P-C4' energy: -47.682 flat angles C4'-P-C4' energy: -34.220 flat angles P-C4'-P energy: -34.268 tors. eta vs tors. theta energy: -42.679 Dist. restrs. and SS energy: -124.200 (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: 3 ===================================== Write number: 228 Temperature: 1.250000 Total energy: -706.302999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.302999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.102999 (E_RNA) where: Base-Base interactions energy: -394.590 where: short stacking energy: -143.155 Base-Backbone interact. energy: 5.251 local terms energy: -192.763598 where: bonds (distance) C4'-P energy: -36.758 bonds (distance) P-C4' energy: -47.456 flat angles C4'-P-C4' energy: -35.075 flat angles P-C4'-P energy: -30.989 tors. eta vs tors. theta energy: -42.486 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 228 Temperature: 1.300000 Total energy: -689.401924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.401924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.201924 (E_RNA) where: Base-Base interactions energy: -382.764 where: short stacking energy: -144.073 Base-Backbone interact. energy: 5.384 local terms energy: -187.821989 where: bonds (distance) C4'-P energy: -37.951 bonds (distance) P-C4' energy: -47.496 flat angles C4'-P-C4' energy: -33.116 flat angles P-C4'-P energy: -33.792 tors. eta vs tors. theta energy: -35.467 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 228 Temperature: 1.350000 Total energy: -705.886640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.886640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.686640 (E_RNA) where: Base-Base interactions energy: -392.887 where: short stacking energy: -151.421 Base-Backbone interact. energy: 5.514 local terms energy: -194.313719 where: bonds (distance) C4'-P energy: -38.369 bonds (distance) P-C4' energy: -47.161 flat angles C4'-P-C4' energy: -34.398 flat angles P-C4'-P energy: -31.187 tors. eta vs tors. theta energy: -43.200 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 229 Temperature: 0.900000 Total energy: -713.840837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.840837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.640837 (E_RNA) where: Base-Base interactions energy: -393.678 where: short stacking energy: -148.372 Base-Backbone interact. energy: 5.408 local terms energy: -201.370559 where: bonds (distance) C4'-P energy: -39.885 bonds (distance) P-C4' energy: -47.943 flat angles C4'-P-C4' energy: -36.005 flat angles P-C4'-P energy: -32.733 tors. eta vs tors. theta energy: -44.805 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 229 Temperature: 0.950000 Total energy: -716.476060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.476060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.276060 (E_RNA) where: Base-Base interactions energy: -395.750 where: short stacking energy: -151.596 Base-Backbone interact. energy: 5.201 local terms energy: -201.727172 where: bonds (distance) C4'-P energy: -40.456 bonds (distance) P-C4' energy: -48.182 flat angles C4'-P-C4' energy: -35.597 flat angles P-C4'-P energy: -34.531 tors. eta vs tors. theta energy: -42.961 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 229 Temperature: 1.000000 Total energy: -714.160835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.160835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.960835 (E_RNA) where: Base-Base interactions energy: -395.629 where: short stacking energy: -150.739 Base-Backbone interact. energy: 5.329 local terms energy: -199.660887 where: bonds (distance) C4'-P energy: -39.645 bonds (distance) P-C4' energy: -47.428 flat angles C4'-P-C4' energy: -35.365 flat angles P-C4'-P energy: -34.499 tors. eta vs tors. theta energy: -42.725 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 229 Temperature: 1.050000 Total energy: -716.269629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.269629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.069629 (E_RNA) where: Base-Base interactions energy: -397.861 where: short stacking energy: -156.104 Base-Backbone interact. energy: 4.810 local terms energy: -199.018354 where: bonds (distance) C4'-P energy: -40.356 bonds (distance) P-C4' energy: -46.456 flat angles C4'-P-C4' energy: -35.718 flat angles P-C4'-P energy: -34.141 tors. eta vs tors. theta energy: -42.348 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 229 Temperature: 1.100000 Total energy: -714.483024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.483024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.283024 (E_RNA) where: Base-Base interactions energy: -397.254 where: short stacking energy: -152.351 Base-Backbone interact. energy: 6.072 local terms energy: -199.100365 where: bonds (distance) C4'-P energy: -40.240 bonds (distance) P-C4' energy: -47.492 flat angles C4'-P-C4' energy: -35.424 flat angles P-C4'-P energy: -33.228 tors. eta vs tors. theta energy: -42.715 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 229 Temperature: 1.150000 Total energy: -710.951918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.951918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.751918 (E_RNA) where: Base-Base interactions energy: -403.869 where: short stacking energy: -137.541 Base-Backbone interact. energy: 5.431 local terms energy: -188.314698 where: bonds (distance) C4'-P energy: -39.690 bonds (distance) P-C4' energy: -47.492 flat angles C4'-P-C4' energy: -31.371 flat angles P-C4'-P energy: -30.947 tors. eta vs tors. theta energy: -38.814 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 229 Temperature: 1.200000 Total energy: -706.434412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.434412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.234412 (E_RNA) where: Base-Base interactions energy: -392.151 where: short stacking energy: -145.853 Base-Backbone interact. energy: 5.434 local terms energy: -195.517730 where: bonds (distance) C4'-P energy: -37.214 bonds (distance) P-C4' energy: -48.179 flat angles C4'-P-C4' energy: -35.332 flat angles P-C4'-P energy: -32.508 tors. eta vs tors. theta energy: -42.284 Dist. restrs. and SS energy: -124.200 (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: 9 ===================================== Write number: 229 Temperature: 1.250000 Total energy: -710.687237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.687237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.487237 (E_RNA) where: Base-Base interactions energy: -393.463 where: short stacking energy: -154.986 Base-Backbone interact. energy: 5.340 local terms energy: -198.364312 where: bonds (distance) C4'-P energy: -38.510 bonds (distance) P-C4' energy: -47.474 flat angles C4'-P-C4' energy: -35.589 flat angles P-C4'-P energy: -34.595 tors. eta vs tors. theta energy: -42.197 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 229 Temperature: 1.300000 Total energy: -710.321200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.321200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.121200 (E_RNA) where: Base-Base interactions energy: -393.647 where: short stacking energy: -151.578 Base-Backbone interact. energy: 4.840 local terms energy: -197.314038 where: bonds (distance) C4'-P energy: -39.395 bonds (distance) P-C4' energy: -47.939 flat angles C4'-P-C4' energy: -35.275 flat angles P-C4'-P energy: -32.079 tors. eta vs tors. theta energy: -42.626 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 229 Temperature: 1.350000 Total energy: -708.178961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.178961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.978961 (E_RNA) where: Base-Base interactions energy: -397.787 where: short stacking energy: -145.255 Base-Backbone interact. energy: 5.179 local terms energy: -191.371140 where: bonds (distance) C4'-P energy: -37.302 bonds (distance) P-C4' energy: -48.176 flat angles C4'-P-C4' energy: -35.200 flat angles P-C4'-P energy: -30.812 tors. eta vs tors. theta energy: -39.882 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 230 Temperature: 0.900000 Total energy: -719.579243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.579243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.379243 (E_RNA) where: Base-Base interactions energy: -401.955 where: short stacking energy: -156.544 Base-Backbone interact. energy: 4.741 local terms energy: -198.165734 where: bonds (distance) C4'-P energy: -39.761 bonds (distance) P-C4' energy: -47.456 flat angles C4'-P-C4' energy: -36.527 flat angles P-C4'-P energy: -30.818 tors. eta vs tors. theta energy: -43.604 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 230 Temperature: 0.950000 Total energy: -714.791593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.791593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.591593 (E_RNA) where: Base-Base interactions energy: -394.612 where: short stacking energy: -155.029 Base-Backbone interact. energy: 4.483 local terms energy: -200.462353 where: bonds (distance) C4'-P energy: -40.472 bonds (distance) P-C4' energy: -47.477 flat angles C4'-P-C4' energy: -36.174 flat angles P-C4'-P energy: -34.007 tors. eta vs tors. theta energy: -42.332 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 230 Temperature: 1.000000 Total energy: -718.218623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.218623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.018623 (E_RNA) where: Base-Base interactions energy: -399.526 where: short stacking energy: -154.493 Base-Backbone interact. energy: 4.304 local terms energy: -198.796578 where: bonds (distance) C4'-P energy: -39.839 bonds (distance) P-C4' energy: -46.210 flat angles C4'-P-C4' energy: -36.429 flat angles P-C4'-P energy: -34.346 tors. eta vs tors. theta energy: -41.972 Dist. restrs. and SS energy: -124.200 (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: 1 ===================================== Write number: 230 Temperature: 1.050000 Total energy: -715.802182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.802182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.602182 (E_RNA) where: Base-Base interactions energy: -394.389 where: short stacking energy: -153.357 Base-Backbone interact. energy: 3.955 local terms energy: -201.167794 where: bonds (distance) C4'-P energy: -40.100 bonds (distance) P-C4' energy: -47.915 flat angles C4'-P-C4' energy: -36.725 flat angles P-C4'-P energy: -33.996 tors. eta vs tors. theta energy: -42.432 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 230 Temperature: 1.100000 Total energy: -708.135200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.135200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.935200 (E_RNA) where: Base-Base interactions energy: -395.455 where: short stacking energy: -141.412 Base-Backbone interact. energy: 5.325 local terms energy: -193.805541 where: bonds (distance) C4'-P energy: -37.462 bonds (distance) P-C4' energy: -47.238 flat angles C4'-P-C4' energy: -35.162 flat angles P-C4'-P energy: -33.368 tors. eta vs tors. theta energy: -40.576 Dist. restrs. and SS energy: -124.200 (S_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: 230 Temperature: 1.150000 Total energy: -712.639141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.639141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.439141 (E_RNA) where: Base-Base interactions energy: -396.204 where: short stacking energy: -151.196 Base-Backbone interact. energy: 5.593 local terms energy: -197.828339 where: bonds (distance) C4'-P energy: -39.537 bonds (distance) P-C4' energy: -48.182 flat angles C4'-P-C4' energy: -33.642 flat angles P-C4'-P energy: -34.223 tors. eta vs tors. theta energy: -42.243 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 230 Temperature: 1.200000 Total energy: -708.073901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.073901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.873901 (E_RNA) where: Base-Base interactions energy: -392.509 where: short stacking energy: -145.071 Base-Backbone interact. energy: 5.271 local terms energy: -196.636151 where: bonds (distance) C4'-P energy: -37.715 bonds (distance) P-C4' energy: -45.864 flat angles C4'-P-C4' energy: -35.634 flat angles P-C4'-P energy: -32.700 tors. eta vs tors. theta energy: -44.722 Dist. restrs. and SS energy: -124.200 (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: 6 ===================================== Write number: 230 Temperature: 1.250000 Total energy: -706.522275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.522275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.322275 (E_RNA) where: Base-Base interactions energy: -392.605 where: short stacking energy: -151.298 Base-Backbone interact. energy: 4.703 local terms energy: -194.419855 where: bonds (distance) C4'-P energy: -38.526 bonds (distance) P-C4' energy: -47.481 flat angles C4'-P-C4' energy: -35.401 flat angles P-C4'-P energy: -31.938 tors. eta vs tors. theta energy: -41.075 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 230 Temperature: 1.300000 Total energy: -709.215615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.215615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.015615 (E_RNA) where: Base-Base interactions energy: -399.234 where: short stacking energy: -151.012 Base-Backbone interact. energy: 5.407 local terms energy: -191.187998 where: bonds (distance) C4'-P energy: -39.868 bonds (distance) P-C4' energy: -46.471 flat angles C4'-P-C4' energy: -31.912 flat angles P-C4'-P energy: -30.989 tors. eta vs tors. theta energy: -41.947 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 230 Temperature: 1.350000 Total energy: -701.168055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.168055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.968055 (E_RNA) where: Base-Base interactions energy: -388.399 where: short stacking energy: -147.790 Base-Backbone interact. energy: 5.189 local terms energy: -193.758587 where: bonds (distance) C4'-P energy: -38.813 bonds (distance) P-C4' energy: -46.611 flat angles C4'-P-C4' energy: -34.371 flat angles P-C4'-P energy: -33.708 tors. eta vs tors. theta energy: -40.256 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 231 Temperature: 0.900000 Total energy: -717.619527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.619527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.419527 (E_RNA) where: Base-Base interactions energy: -400.587 where: short stacking energy: -153.765 Base-Backbone interact. energy: 5.465 local terms energy: -198.297268 where: bonds (distance) C4'-P energy: -39.219 bonds (distance) P-C4' energy: -47.660 flat angles C4'-P-C4' energy: -35.953 flat angles P-C4'-P energy: -32.257 tors. eta vs tors. theta energy: -43.208 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 231 Temperature: 0.950000 Total energy: -715.575519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.575519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.375519 (E_RNA) where: Base-Base interactions energy: -399.101 where: short stacking energy: -150.001 Base-Backbone interact. energy: 5.107 local terms energy: -197.381549 where: bonds (distance) C4'-P energy: -39.077 bonds (distance) P-C4' energy: -47.005 flat angles C4'-P-C4' energy: -35.987 flat angles P-C4'-P energy: -33.619 tors. eta vs tors. theta energy: -41.693 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 231 Temperature: 1.000000 Total energy: -715.057902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.057902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.857902 (E_RNA) where: Base-Base interactions energy: -400.128 where: short stacking energy: -148.642 Base-Backbone interact. energy: 5.156 local terms energy: -195.885222 where: bonds (distance) C4'-P energy: -39.583 bonds (distance) P-C4' energy: -46.928 flat angles C4'-P-C4' energy: -36.380 flat angles P-C4'-P energy: -32.146 tors. eta vs tors. theta energy: -40.849 Dist. restrs. and SS energy: -124.200 (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: 1 ===================================== Write number: 231 Temperature: 1.050000 Total energy: -717.054484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.054484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.854484 (E_RNA) where: Base-Base interactions energy: -403.374 where: short stacking energy: -149.160 Base-Backbone interact. energy: 5.047 local terms energy: -194.527469 where: bonds (distance) C4'-P energy: -39.637 bonds (distance) P-C4' energy: -47.496 flat angles C4'-P-C4' energy: -34.285 flat angles P-C4'-P energy: -32.048 tors. eta vs tors. theta energy: -41.063 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 231 Temperature: 1.100000 Total energy: -721.561301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.561301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.361301 (E_RNA) where: Base-Base interactions energy: -406.979 where: short stacking energy: -150.877 Base-Backbone interact. energy: 5.257 local terms energy: -195.639802 where: bonds (distance) C4'-P energy: -36.903 bonds (distance) P-C4' energy: -47.943 flat angles C4'-P-C4' energy: -35.505 flat angles P-C4'-P energy: -34.259 tors. eta vs tors. theta energy: -41.029 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 231 Temperature: 1.150000 Total energy: -704.185991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.185991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.985991 (E_RNA) where: Base-Base interactions energy: -391.384 where: short stacking energy: -144.256 Base-Backbone interact. energy: 5.309 local terms energy: -193.911432 where: bonds (distance) C4'-P energy: -40.240 bonds (distance) P-C4' energy: -46.809 flat angles C4'-P-C4' energy: -33.309 flat angles P-C4'-P energy: -31.159 tors. eta vs tors. theta energy: -42.395 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 231 Temperature: 1.200000 Total energy: -710.864789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.864789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.664789 (E_RNA) where: Base-Base interactions energy: -395.950 where: short stacking energy: -148.967 Base-Backbone interact. energy: 5.379 local terms energy: -196.093365 where: bonds (distance) C4'-P energy: -35.687 bonds (distance) P-C4' energy: -46.998 flat angles C4'-P-C4' energy: -37.111 flat angles P-C4'-P energy: -34.901 tors. eta vs tors. theta energy: -41.396 Dist. restrs. and SS energy: -124.200 (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: 6 ===================================== Write number: 231 Temperature: 1.250000 Total energy: -712.330336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.330336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.130336 (E_RNA) where: Base-Base interactions energy: -394.819 where: short stacking energy: -147.299 Base-Backbone interact. energy: 5.378 local terms energy: -198.689353 where: bonds (distance) C4'-P energy: -37.993 bonds (distance) P-C4' energy: -48.179 flat angles C4'-P-C4' energy: -34.155 flat angles P-C4'-P energy: -33.533 tors. eta vs tors. theta energy: -44.829 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 231 Temperature: 1.300000 Total energy: -709.424062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.424062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.224062 (E_RNA) where: Base-Base interactions energy: -392.518 where: short stacking energy: -150.792 Base-Backbone interact. energy: 5.327 local terms energy: -198.032835 where: bonds (distance) C4'-P energy: -38.253 bonds (distance) P-C4' energy: -47.921 flat angles C4'-P-C4' energy: -36.923 flat angles P-C4'-P energy: -33.796 tors. eta vs tors. theta energy: -41.139 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 231 Temperature: 1.350000 Total energy: -692.985874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.985874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.785874 (E_RNA) where: Base-Base interactions energy: -383.033 where: short stacking energy: -146.422 Base-Backbone interact. energy: 5.460 local terms energy: -191.213147 where: bonds (distance) C4'-P energy: -36.804 bonds (distance) P-C4' energy: -47.492 flat angles C4'-P-C4' energy: -34.558 flat angles P-C4'-P energy: -32.384 tors. eta vs tors. theta energy: -39.975 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 232 Temperature: 0.900000 Total energy: -720.698441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.698441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.498441 (E_RNA) where: Base-Base interactions energy: -404.165 where: short stacking energy: -150.737 Base-Backbone interact. energy: 5.443 local terms energy: -197.777089 where: bonds (distance) C4'-P energy: -39.690 bonds (distance) P-C4' energy: -47.489 flat angles C4'-P-C4' energy: -33.126 flat angles P-C4'-P energy: -32.352 tors. eta vs tors. theta energy: -45.119 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 232 Temperature: 0.950000 Total energy: -720.112416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.112416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.912416 (E_RNA) where: Base-Base interactions energy: -406.335 where: short stacking energy: -157.316 Base-Backbone interact. energy: 5.459 local terms energy: -195.036765 where: bonds (distance) C4'-P energy: -37.984 bonds (distance) P-C4' energy: -47.946 flat angles C4'-P-C4' energy: -34.374 flat angles P-C4'-P energy: -31.919 tors. eta vs tors. theta energy: -42.813 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 232 Temperature: 1.000000 Total energy: -714.298844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.298844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.098844 (E_RNA) where: Base-Base interactions energy: -398.351 where: short stacking energy: -147.408 Base-Backbone interact. energy: 5.121 local terms energy: -196.868181 where: bonds (distance) C4'-P energy: -37.503 bonds (distance) P-C4' energy: -47.685 flat angles C4'-P-C4' energy: -36.618 flat angles P-C4'-P energy: -33.061 tors. eta vs tors. theta energy: -42.000 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 232 Temperature: 1.050000 Total energy: -712.931863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.931863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.731863 (E_RNA) where: Base-Base interactions energy: -392.246 where: short stacking energy: -153.601 Base-Backbone interact. energy: 5.000 local terms energy: -201.485347 where: bonds (distance) C4'-P energy: -39.922 bonds (distance) P-C4' energy: -48.176 flat angles C4'-P-C4' energy: -35.909 flat angles P-C4'-P energy: -33.989 tors. eta vs tors. theta energy: -43.489 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 232 Temperature: 1.100000 Total energy: -709.817796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.817796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.617796 (E_RNA) where: Base-Base interactions energy: -396.038 where: short stacking energy: -150.030 Base-Backbone interact. energy: 5.392 local terms energy: -194.971635 where: bonds (distance) C4'-P energy: -39.085 bonds (distance) P-C4' energy: -47.259 flat angles C4'-P-C4' energy: -33.857 flat angles P-C4'-P energy: -31.788 tors. eta vs tors. theta energy: -42.982 Dist. restrs. and SS energy: -124.200 (S_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: 232 Temperature: 1.150000 Total energy: -706.623130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.623130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.423130 (E_RNA) where: Base-Base interactions energy: -390.843 where: short stacking energy: -148.394 Base-Backbone interact. energy: 5.179 local terms energy: -196.759528 where: bonds (distance) C4'-P energy: -40.356 bonds (distance) P-C4' energy: -47.496 flat angles C4'-P-C4' energy: -33.986 flat angles P-C4'-P energy: -32.096 tors. eta vs tors. theta energy: -42.826 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 232 Temperature: 1.200000 Total energy: -701.050487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.050487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.850487 (E_RNA) where: Base-Base interactions energy: -384.436 where: short stacking energy: -148.944 Base-Backbone interact. energy: 5.188 local terms energy: -197.603101 where: bonds (distance) C4'-P energy: -40.162 bonds (distance) P-C4' energy: -47.449 flat angles C4'-P-C4' energy: -35.887 flat angles P-C4'-P energy: -34.665 tors. eta vs tors. theta energy: -39.440 Dist. restrs. and SS energy: -124.200 (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: 232 Temperature: 1.250000 Total energy: -706.967046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.967046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.767046 (E_RNA) where: Base-Base interactions energy: -394.544 where: short stacking energy: -147.276 Base-Backbone interact. energy: 5.315 local terms energy: -193.538037 where: bonds (distance) C4'-P energy: -39.947 bonds (distance) P-C4' energy: -46.576 flat angles C4'-P-C4' energy: -33.102 flat angles P-C4'-P energy: -33.496 tors. eta vs tors. theta energy: -40.417 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 232 Temperature: 1.300000 Total energy: -704.278364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.278364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.078364 (E_RNA) where: Base-Base interactions energy: -385.837 where: short stacking energy: -151.755 Base-Backbone interact. energy: 3.266 local terms energy: -197.507913 where: bonds (distance) C4'-P energy: -38.332 bonds (distance) P-C4' energy: -48.176 flat angles C4'-P-C4' energy: -36.847 flat angles P-C4'-P energy: -33.058 tors. eta vs tors. theta energy: -41.095 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 232 Temperature: 1.350000 Total energy: -709.373997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.373997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.173997 (E_RNA) where: Base-Base interactions energy: -392.570 where: short stacking energy: -145.621 Base-Backbone interact. energy: 5.634 local terms energy: -198.237926 where: bonds (distance) C4'-P energy: -40.356 bonds (distance) P-C4' energy: -47.685 flat angles C4'-P-C4' energy: -33.052 flat angles P-C4'-P energy: -34.612 tors. eta vs tors. theta energy: -42.533 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 233 Temperature: 0.900000 Total energy: -718.340972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.340972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.140972 (E_RNA) where: Base-Base interactions energy: -399.915 where: short stacking energy: -151.788 Base-Backbone interact. energy: 5.362 local terms energy: -199.588526 where: bonds (distance) C4'-P energy: -39.209 bonds (distance) P-C4' energy: -48.176 flat angles C4'-P-C4' energy: -33.280 flat angles P-C4'-P energy: -33.668 tors. eta vs tors. theta energy: -45.256 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 233 Temperature: 0.950000 Total energy: -714.249693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.249693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.049693 (E_RNA) where: Base-Base interactions energy: -396.131 where: short stacking energy: -156.896 Base-Backbone interact. energy: 5.469 local terms energy: -199.386973 where: bonds (distance) C4'-P energy: -39.611 bonds (distance) P-C4' energy: -48.176 flat angles C4'-P-C4' energy: -34.628 flat angles P-C4'-P energy: -33.347 tors. eta vs tors. theta energy: -43.626 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 233 Temperature: 1.000000 Total energy: -718.922225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.922225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.722225 (E_RNA) where: Base-Base interactions energy: -397.717 where: short stacking energy: -153.259 Base-Backbone interact. energy: 5.321 local terms energy: -202.326193 where: bonds (distance) C4'-P energy: -40.232 bonds (distance) P-C4' energy: -48.176 flat angles C4'-P-C4' energy: -36.427 flat angles P-C4'-P energy: -34.080 tors. eta vs tors. theta energy: -43.411 Dist. restrs. and SS energy: -124.200 (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: 9 ===================================== Write number: 233 Temperature: 1.050000 Total energy: -711.751705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.751705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.551705 (E_RNA) where: Base-Base interactions energy: -397.336 where: short stacking energy: -146.707 Base-Backbone interact. energy: 4.449 local terms energy: -194.665040 where: bonds (distance) C4'-P energy: -39.512 bonds (distance) P-C4' energy: -46.484 flat angles C4'-P-C4' energy: -33.776 flat angles P-C4'-P energy: -33.043 tors. eta vs tors. theta energy: -41.850 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 233 Temperature: 1.100000 Total energy: -708.681419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.681419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.481419 (E_RNA) where: Base-Base interactions energy: -393.706 where: short stacking energy: -152.274 Base-Backbone interact. energy: 6.395 local terms energy: -197.170133 where: bonds (distance) C4'-P energy: -39.760 bonds (distance) P-C4' energy: -47.918 flat angles C4'-P-C4' energy: -35.904 flat angles P-C4'-P energy: -34.131 tors. eta vs tors. theta energy: -39.456 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 233 Temperature: 1.150000 Total energy: -718.081827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.081827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.881827 (E_RNA) where: Base-Base interactions energy: -403.265 where: short stacking energy: -151.379 Base-Backbone interact. energy: 5.344 local terms energy: -195.961068 where: bonds (distance) C4'-P energy: -39.387 bonds (distance) P-C4' energy: -46.639 flat angles C4'-P-C4' energy: -33.466 flat angles P-C4'-P energy: -33.580 tors. eta vs tors. theta energy: -42.889 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 233 Temperature: 1.200000 Total energy: -703.883512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.883512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.683512 (E_RNA) where: Base-Base interactions energy: -390.483 where: short stacking energy: -149.070 Base-Backbone interact. energy: 5.325 local terms energy: -194.525989 where: bonds (distance) C4'-P energy: -38.692 bonds (distance) P-C4' energy: -47.682 flat angles C4'-P-C4' energy: -31.325 flat angles P-C4'-P energy: -32.202 tors. eta vs tors. theta energy: -44.625 Dist. restrs. and SS energy: -124.200 (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: 3 ===================================== Write number: 233 Temperature: 1.250000 Total energy: -708.239882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.239882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.039882 (E_RNA) where: Base-Base interactions energy: -393.737 where: short stacking energy: -145.608 Base-Backbone interact. energy: 5.176 local terms energy: -195.478894 where: bonds (distance) C4'-P energy: -39.475 bonds (distance) P-C4' energy: -47.452 flat angles C4'-P-C4' energy: -34.302 flat angles P-C4'-P energy: -31.783 tors. eta vs tors. theta energy: -42.466 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 233 Temperature: 1.300000 Total energy: -705.802321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.802321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.602321 (E_RNA) where: Base-Base interactions energy: -395.235 where: short stacking energy: -153.658 Base-Backbone interact. energy: 4.979 local terms energy: -191.345647 where: bonds (distance) C4'-P energy: -36.085 bonds (distance) P-C4' energy: -47.717 flat angles C4'-P-C4' energy: -34.779 flat angles P-C4'-P energy: -31.032 tors. eta vs tors. theta energy: -41.734 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 233 Temperature: 1.350000 Total energy: -704.719903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.719903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.519903 (E_RNA) where: Base-Base interactions energy: -388.762 where: short stacking energy: -144.436 Base-Backbone interact. energy: 8.084 local terms energy: -199.841462 where: bonds (distance) C4'-P energy: -39.637 bonds (distance) P-C4' energy: -47.692 flat angles C4'-P-C4' energy: -36.066 flat angles P-C4'-P energy: -34.796 tors. eta vs tors. theta energy: -41.651 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 234 Temperature: 0.900000 Total energy: -717.579204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.579204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.379204 (E_RNA) where: Base-Base interactions energy: -400.232 where: short stacking energy: -147.272 Base-Backbone interact. energy: 5.416 local terms energy: -198.563539 where: bonds (distance) C4'-P energy: -39.395 bonds (distance) P-C4' energy: -47.946 flat angles C4'-P-C4' energy: -36.414 flat angles P-C4'-P energy: -31.981 tors. eta vs tors. theta energy: -42.827 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 234 Temperature: 0.950000 Total energy: -711.421313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.421313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.221313 (E_RNA) where: Base-Base interactions energy: -393.116 where: short stacking energy: -146.725 Base-Backbone interact. energy: 4.718 local terms energy: -198.823406 where: bonds (distance) C4'-P energy: -39.201 bonds (distance) P-C4' energy: -47.943 flat angles C4'-P-C4' energy: -34.748 flat angles P-C4'-P energy: -33.439 tors. eta vs tors. theta energy: -43.492 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 234 Temperature: 1.000000 Total energy: -712.435677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.435677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.235677 (E_RNA) where: Base-Base interactions energy: -396.809 where: short stacking energy: -151.357 Base-Backbone interact. energy: 5.359 local terms energy: -196.786115 where: bonds (distance) C4'-P energy: -37.790 bonds (distance) P-C4' energy: -47.918 flat angles C4'-P-C4' energy: -33.987 flat angles P-C4'-P energy: -32.469 tors. eta vs tors. theta energy: -44.623 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 234 Temperature: 1.050000 Total energy: -712.905878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.905878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.705878 (E_RNA) where: Base-Base interactions energy: -392.765 where: short stacking energy: -151.471 Base-Backbone interact. energy: 5.421 local terms energy: -201.362072 where: bonds (distance) C4'-P energy: -40.054 bonds (distance) P-C4' energy: -47.943 flat angles C4'-P-C4' energy: -36.491 flat angles P-C4'-P energy: -33.691 tors. eta vs tors. theta energy: -43.183 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 234 Temperature: 1.100000 Total energy: -711.285768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.285768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.085768 (E_RNA) where: Base-Base interactions energy: -394.289 where: short stacking energy: -153.227 Base-Backbone interact. energy: 3.933 local terms energy: -196.730312 where: bonds (distance) C4'-P energy: -39.379 bonds (distance) P-C4' energy: -47.238 flat angles C4'-P-C4' energy: -35.548 flat angles P-C4'-P energy: -32.652 tors. eta vs tors. theta energy: -41.914 Dist. restrs. and SS energy: -124.200 (S_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: 234 Temperature: 1.150000 Total energy: -709.719399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.719399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.519399 (E_RNA) where: Base-Base interactions energy: -396.088 where: short stacking energy: -149.320 Base-Backbone interact. energy: 5.249 local terms energy: -194.680428 where: bonds (distance) C4'-P energy: -36.080 bonds (distance) P-C4' energy: -47.943 flat angles C4'-P-C4' energy: -34.312 flat angles P-C4'-P energy: -34.948 tors. eta vs tors. theta energy: -41.397 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 234 Temperature: 1.200000 Total energy: -710.170966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.170966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.970966 (E_RNA) where: Base-Base interactions energy: -396.001 where: short stacking energy: -151.968 Base-Backbone interact. energy: 5.361 local terms energy: -195.330361 where: bonds (distance) C4'-P energy: -38.436 bonds (distance) P-C4' energy: -45.698 flat angles C4'-P-C4' energy: -34.077 flat angles P-C4'-P energy: -32.507 tors. eta vs tors. theta energy: -44.612 Dist. restrs. and SS energy: -124.200 (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: 234 Temperature: 1.250000 Total energy: -706.472923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.472923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.272923 (E_RNA) where: Base-Base interactions energy: -389.759 where: short stacking energy: -148.350 Base-Backbone interact. energy: 5.400 local terms energy: -197.913920 where: bonds (distance) C4'-P energy: -39.289 bonds (distance) P-C4' energy: -47.171 flat angles C4'-P-C4' energy: -34.397 flat angles P-C4'-P energy: -32.365 tors. eta vs tors. theta energy: -44.692 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 234 Temperature: 1.300000 Total energy: -709.047034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.047034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.847034 (E_RNA) where: Base-Base interactions energy: -392.085 where: short stacking energy: -152.496 Base-Backbone interact. energy: 5.108 local terms energy: -197.870016 where: bonds (distance) C4'-P energy: -40.224 bonds (distance) P-C4' energy: -46.096 flat angles C4'-P-C4' energy: -35.407 flat angles P-C4'-P energy: -33.310 tors. eta vs tors. theta energy: -42.834 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 234 Temperature: 1.350000 Total energy: -701.310263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.310263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.110263 (E_RNA) where: Base-Base interactions energy: -388.455 where: short stacking energy: -145.486 Base-Backbone interact. energy: 5.298 local terms energy: -193.952843 where: bonds (distance) C4'-P energy: -38.845 bonds (distance) P-C4' energy: -46.710 flat angles C4'-P-C4' energy: -34.472 flat angles P-C4'-P energy: -31.443 tors. eta vs tors. theta energy: -42.482 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 235 Temperature: 0.900000 Total energy: -714.994623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.994623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.794623 (E_RNA) where: Base-Base interactions energy: -393.001 where: short stacking energy: -146.474 Base-Backbone interact. energy: 5.426 local terms energy: -203.220149 where: bonds (distance) C4'-P energy: -39.947 bonds (distance) P-C4' energy: -47.921 flat angles C4'-P-C4' energy: -36.137 flat angles P-C4'-P energy: -33.877 tors. eta vs tors. theta energy: -45.339 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 235 Temperature: 0.950000 Total energy: -713.023853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.023853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.823853 (E_RNA) where: Base-Base interactions energy: -396.775 where: short stacking energy: -147.019 Base-Backbone interact. energy: 4.730 local terms energy: -196.779174 where: bonds (distance) C4'-P energy: -39.094 bonds (distance) P-C4' energy: -44.522 flat angles C4'-P-C4' energy: -36.478 flat angles P-C4'-P energy: -33.281 tors. eta vs tors. theta energy: -43.405 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 235 Temperature: 1.000000 Total energy: -707.719013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.719013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.519013 (E_RNA) where: Base-Base interactions energy: -394.873 where: short stacking energy: -146.208 Base-Backbone interact. energy: 5.569 local terms energy: -194.215021 where: bonds (distance) C4'-P energy: -39.015 bonds (distance) P-C4' energy: -47.400 flat angles C4'-P-C4' energy: -34.823 flat angles P-C4'-P energy: -31.509 tors. eta vs tors. theta energy: -41.467 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 235 Temperature: 1.050000 Total energy: -711.629443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.629443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.429443 (E_RNA) where: Base-Base interactions energy: -397.032 where: short stacking energy: -151.046 Base-Backbone interact. energy: 5.468 local terms energy: -195.865762 where: bonds (distance) C4'-P energy: -39.289 bonds (distance) P-C4' energy: -47.492 flat angles C4'-P-C4' energy: -34.239 flat angles P-C4'-P energy: -33.661 tors. eta vs tors. theta energy: -41.184 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 235 Temperature: 1.100000 Total energy: -712.934272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.934272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.734272 (E_RNA) where: Base-Base interactions energy: -399.791 where: short stacking energy: -150.416 Base-Backbone interact. energy: 5.152 local terms energy: -194.094765 where: bonds (distance) C4'-P energy: -38.286 bonds (distance) P-C4' energy: -47.005 flat angles C4'-P-C4' energy: -34.416 flat angles P-C4'-P energy: -32.180 tors. eta vs tors. theta energy: -42.208 Dist. restrs. and SS energy: -124.200 (S_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: 235 Temperature: 1.150000 Total energy: -715.047900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.047900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.847900 (E_RNA) where: Base-Base interactions energy: -399.068 where: short stacking energy: -148.131 Base-Backbone interact. energy: 4.890 local terms energy: -196.669210 where: bonds (distance) C4'-P energy: -40.348 bonds (distance) P-C4' energy: -45.931 flat angles C4'-P-C4' energy: -35.544 flat angles P-C4'-P energy: -33.137 tors. eta vs tors. theta energy: -41.709 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 235 Temperature: 1.200000 Total energy: -711.809887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.809887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.609887 (E_RNA) where: Base-Base interactions energy: -392.901 where: short stacking energy: -151.140 Base-Backbone interact. energy: 4.394 local terms energy: -199.102931 where: bonds (distance) C4'-P energy: -39.351 bonds (distance) P-C4' energy: -47.918 flat angles C4'-P-C4' energy: -36.760 flat angles P-C4'-P energy: -33.108 tors. eta vs tors. theta energy: -41.965 Dist. restrs. and SS energy: -124.200 (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: 4 ===================================== Write number: 235 Temperature: 1.250000 Total energy: -708.636777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.636777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.436777 (E_RNA) where: Base-Base interactions energy: -392.813 where: short stacking energy: -151.698 Base-Backbone interact. energy: 5.065 local terms energy: -196.688259 where: bonds (distance) C4'-P energy: -38.341 bonds (distance) P-C4' energy: -48.182 flat angles C4'-P-C4' energy: -35.660 flat angles P-C4'-P energy: -31.774 tors. eta vs tors. theta energy: -42.731 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 235 Temperature: 1.300000 Total energy: -702.974087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.974087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.774087 (E_RNA) where: Base-Base interactions energy: -389.043 where: short stacking energy: -144.188 Base-Backbone interact. energy: 5.805 local terms energy: -195.535298 where: bonds (distance) C4'-P energy: -39.397 bonds (distance) P-C4' energy: -47.002 flat angles C4'-P-C4' energy: -33.117 flat angles P-C4'-P energy: -33.971 tors. eta vs tors. theta energy: -42.048 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 235 Temperature: 1.350000 Total energy: -713.665911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.665911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.465911 (E_RNA) where: Base-Base interactions energy: -397.778 where: short stacking energy: -154.569 Base-Backbone interact. energy: 5.396 local terms energy: -197.083289 where: bonds (distance) C4'-P energy: -39.139 bonds (distance) P-C4' energy: -47.456 flat angles C4'-P-C4' energy: -35.691 flat angles P-C4'-P energy: -32.274 tors. eta vs tors. theta energy: -42.524 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 236 Temperature: 0.900000 Total energy: -711.333534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.333534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.133534 (E_RNA) where: Base-Base interactions energy: -395.593 where: short stacking energy: -151.458 Base-Backbone interact. energy: 6.081 local terms energy: -197.621727 where: bonds (distance) C4'-P energy: -39.893 bonds (distance) P-C4' energy: -47.266 flat angles C4'-P-C4' energy: -35.125 flat angles P-C4'-P energy: -33.908 tors. eta vs tors. theta energy: -41.430 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 236 Temperature: 0.950000 Total energy: -717.248767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.248767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.048767 (E_RNA) where: Base-Base interactions energy: -401.895 where: short stacking energy: -150.276 Base-Backbone interact. energy: 5.317 local terms energy: -196.470713 where: bonds (distance) C4'-P energy: -38.845 bonds (distance) P-C4' energy: -47.238 flat angles C4'-P-C4' energy: -35.958 flat angles P-C4'-P energy: -30.965 tors. eta vs tors. theta energy: -43.464 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 236 Temperature: 1.000000 Total energy: -708.809493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.809493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.609493 (E_RNA) where: Base-Base interactions energy: -397.788 where: short stacking energy: -150.797 Base-Backbone interact. energy: 5.966 local terms energy: -192.787458 where: bonds (distance) C4'-P energy: -39.077 bonds (distance) P-C4' energy: -47.685 flat angles C4'-P-C4' energy: -34.581 flat angles P-C4'-P energy: -32.255 tors. eta vs tors. theta energy: -39.189 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 236 Temperature: 1.050000 Total energy: -705.145743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.145743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.945743 (E_RNA) where: Base-Base interactions energy: -387.561 where: short stacking energy: -148.591 Base-Backbone interact. energy: 5.394 local terms energy: -198.778867 where: bonds (distance) C4'-P energy: -39.938 bonds (distance) P-C4' energy: -47.393 flat angles C4'-P-C4' energy: -36.307 flat angles P-C4'-P energy: -33.930 tors. eta vs tors. theta energy: -41.211 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 236 Temperature: 1.100000 Total energy: -714.732080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.732080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.532080 (E_RNA) where: Base-Base interactions energy: -400.382 where: short stacking energy: -148.598 Base-Backbone interact. energy: 5.232 local terms energy: -195.381863 where: bonds (distance) C4'-P energy: -37.628 bonds (distance) P-C4' energy: -45.999 flat angles C4'-P-C4' energy: -36.222 flat angles P-C4'-P energy: -34.709 tors. eta vs tors. theta energy: -40.824 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 236 Temperature: 1.150000 Total energy: -700.650704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.650704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.450704 (E_RNA) where: Base-Base interactions energy: -385.384 where: short stacking energy: -147.826 Base-Backbone interact. energy: 5.303 local terms energy: -196.369532 where: bonds (distance) C4'-P energy: -39.511 bonds (distance) P-C4' energy: -47.685 flat angles C4'-P-C4' energy: -34.697 flat angles P-C4'-P energy: -33.962 tors. eta vs tors. theta energy: -40.514 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 236 Temperature: 1.200000 Total energy: -705.676297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.676297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.476297 (E_RNA) where: Base-Base interactions energy: -389.696 where: short stacking energy: -147.699 Base-Backbone interact. energy: 4.743 local terms energy: -196.524026 where: bonds (distance) C4'-P energy: -38.862 bonds (distance) P-C4' energy: -45.927 flat angles C4'-P-C4' energy: -35.240 flat angles P-C4'-P energy: -32.965 tors. eta vs tors. theta energy: -43.530 Dist. restrs. and SS energy: -124.200 (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: 5 ===================================== Write number: 236 Temperature: 1.250000 Total energy: -704.383930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.383930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.183930 (E_RNA) where: Base-Base interactions energy: -392.044 where: short stacking energy: -143.928 Base-Backbone interact. energy: 5.359 local terms energy: -193.498528 where: bonds (distance) C4'-P energy: -39.901 bonds (distance) P-C4' energy: -47.023 flat angles C4'-P-C4' energy: -32.141 flat angles P-C4'-P energy: -32.256 tors. eta vs tors. theta energy: -42.177 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 236 Temperature: 1.300000 Total energy: -698.337601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.337601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.137601 (E_RNA) where: Base-Base interactions energy: -381.360 where: short stacking energy: -148.036 Base-Backbone interact. energy: 5.312 local terms energy: -198.089636 where: bonds (distance) C4'-P energy: -40.046 bonds (distance) P-C4' energy: -48.176 flat angles C4'-P-C4' energy: -36.040 flat angles P-C4'-P energy: -32.374 tors. eta vs tors. theta energy: -41.454 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 236 Temperature: 1.350000 Total energy: -696.663665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.663665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.463665 (E_RNA) where: Base-Base interactions energy: -388.159 where: short stacking energy: -140.046 Base-Backbone interact. energy: 5.075 local terms energy: -189.379740 where: bonds (distance) C4'-P energy: -37.318 bonds (distance) P-C4' energy: -47.685 flat angles C4'-P-C4' energy: -33.826 flat angles P-C4'-P energy: -30.704 tors. eta vs tors. theta energy: -39.847 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 237 Temperature: 0.900000 Total energy: -714.056223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.056223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.856223 (E_RNA) where: Base-Base interactions energy: -398.431 where: short stacking energy: -151.334 Base-Backbone interact. energy: 5.025 local terms energy: -196.450585 where: bonds (distance) C4'-P energy: -38.573 bonds (distance) P-C4' energy: -47.403 flat angles C4'-P-C4' energy: -34.754 flat angles P-C4'-P energy: -31.125 tors. eta vs tors. theta energy: -44.596 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 237 Temperature: 0.950000 Total energy: -715.457197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.457197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.257197 (E_RNA) where: Base-Base interactions energy: -397.910 where: short stacking energy: -152.307 Base-Backbone interact. energy: 5.294 local terms energy: -198.641139 where: bonds (distance) C4'-P energy: -39.405 bonds (distance) P-C4' energy: -47.256 flat angles C4'-P-C4' energy: -35.936 flat angles P-C4'-P energy: -34.879 tors. eta vs tors. theta energy: -41.166 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 237 Temperature: 1.000000 Total energy: -711.895376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.895376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.695376 (E_RNA) where: Base-Base interactions energy: -396.353 where: short stacking energy: -154.234 Base-Backbone interact. energy: 5.175 local terms energy: -196.517981 where: bonds (distance) C4'-P energy: -39.839 bonds (distance) P-C4' energy: -46.129 flat angles C4'-P-C4' energy: -35.808 flat angles P-C4'-P energy: -31.484 tors. eta vs tors. theta energy: -43.259 Dist. restrs. and SS energy: -124.200 (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: 3 ===================================== Write number: 237 Temperature: 1.050000 Total energy: -715.380740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.380740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.180740 (E_RNA) where: Base-Base interactions energy: -397.487 where: short stacking energy: -154.171 Base-Backbone interact. energy: 5.305 local terms energy: -198.998715 where: bonds (distance) C4'-P energy: -39.139 bonds (distance) P-C4' energy: -47.689 flat angles C4'-P-C4' energy: -35.398 flat angles P-C4'-P energy: -33.445 tors. eta vs tors. theta energy: -43.327 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 237 Temperature: 1.100000 Total energy: -718.349484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.349484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.149484 (E_RNA) where: Base-Base interactions energy: -404.357 where: short stacking energy: -148.151 Base-Backbone interact. energy: 5.377 local terms energy: -195.169258 where: bonds (distance) C4'-P energy: -39.309 bonds (distance) P-C4' energy: -48.179 flat angles C4'-P-C4' energy: -34.867 flat angles P-C4'-P energy: -32.852 tors. eta vs tors. theta energy: -39.963 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. 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: -709.706379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.706379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.506379 (E_RNA) where: Base-Base interactions energy: -391.563 where: short stacking energy: -148.157 Base-Backbone interact. energy: 4.883 local terms energy: -198.826432 where: bonds (distance) C4'-P energy: -38.758 bonds (distance) P-C4' energy: -47.918 flat angles C4'-P-C4' energy: -35.696 flat angles P-C4'-P energy: -33.548 tors. eta vs tors. theta energy: -42.907 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 237 Temperature: 1.200000 Total energy: -703.708952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.708952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.508952 (E_RNA) where: Base-Base interactions energy: -392.327 where: short stacking energy: -142.339 Base-Backbone interact. energy: 5.308 local terms energy: -192.489646 where: bonds (distance) C4'-P energy: -38.606 bonds (distance) P-C4' energy: -47.685 flat angles C4'-P-C4' energy: -33.594 flat angles P-C4'-P energy: -33.264 tors. eta vs tors. theta energy: -39.341 Dist. restrs. and SS energy: -124.200 (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: 5 ===================================== Write number: 237 Temperature: 1.250000 Total energy: -708.967939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.967939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.767939 (E_RNA) where: Base-Base interactions energy: -393.023 where: short stacking energy: -142.823 Base-Backbone interact. energy: 5.492 local terms energy: -197.236260 where: bonds (distance) C4'-P energy: -38.067 bonds (distance) P-C4' energy: -48.182 flat angles C4'-P-C4' energy: -36.330 flat angles P-C4'-P energy: -32.737 tors. eta vs tors. theta energy: -41.920 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 237 Temperature: 1.300000 Total energy: -713.594745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.594745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.394745 (E_RNA) where: Base-Base interactions energy: -399.567 where: short stacking energy: -144.963 Base-Backbone interact. energy: 5.201 local terms energy: -195.029230 where: bonds (distance) C4'-P energy: -37.384 bonds (distance) P-C4' energy: -47.943 flat angles C4'-P-C4' energy: -35.685 flat angles P-C4'-P energy: -31.713 tors. eta vs tors. theta energy: -42.304 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 237 Temperature: 1.350000 Total energy: -697.586085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.586085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.386085 (E_RNA) where: Base-Base interactions energy: -383.696 where: short stacking energy: -138.699 Base-Backbone interact. energy: 6.931 local terms energy: -196.621339 where: bonds (distance) C4'-P energy: -39.661 bonds (distance) P-C4' energy: -48.182 flat angles C4'-P-C4' energy: -36.547 flat angles P-C4'-P energy: -33.267 tors. eta vs tors. theta energy: -38.963 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 238 Temperature: 0.900000 Total energy: -716.041906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.041906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.841906 (E_RNA) where: Base-Base interactions energy: -397.877 where: short stacking energy: -147.412 Base-Backbone interact. energy: 5.434 local terms energy: -199.399683 where: bonds (distance) C4'-P energy: -39.317 bonds (distance) P-C4' energy: -47.489 flat angles C4'-P-C4' energy: -35.921 flat angles P-C4'-P energy: -33.129 tors. eta vs tors. theta energy: -43.544 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 238 Temperature: 0.950000 Total energy: -709.365925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.365925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.165925 (E_RNA) where: Base-Base interactions energy: -393.000 where: short stacking energy: -149.978 Base-Backbone interact. energy: 6.582 local terms energy: -198.747736 where: bonds (distance) C4'-P energy: -38.580 bonds (distance) P-C4' energy: -47.664 flat angles C4'-P-C4' energy: -35.827 flat angles P-C4'-P energy: -33.724 tors. eta vs tors. theta energy: -42.953 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 238 Temperature: 1.000000 Total energy: -713.998150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.998150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.798150 (E_RNA) where: Base-Base interactions energy: -399.678 where: short stacking energy: -154.917 Base-Backbone interact. energy: 5.297 local terms energy: -195.417400 where: bonds (distance) C4'-P energy: -38.526 bonds (distance) P-C4' energy: -46.572 flat angles C4'-P-C4' energy: -36.114 flat angles P-C4'-P energy: -31.870 tors. eta vs tors. theta energy: -42.334 Dist. restrs. and SS energy: -124.200 (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: 1 ===================================== Write number: 238 Temperature: 1.050000 Total energy: -720.695222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.695222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.495222 (E_RNA) where: Base-Base interactions energy: -408.759 where: short stacking energy: -148.772 Base-Backbone interact. energy: 5.270 local terms energy: -193.006792 where: bonds (distance) C4'-P energy: -39.752 bonds (distance) P-C4' energy: -47.489 flat angles C4'-P-C4' energy: -31.967 flat angles P-C4'-P energy: -31.912 tors. eta vs tors. theta energy: -41.887 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 238 Temperature: 1.100000 Total energy: -709.668786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.668786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.468786 (E_RNA) where: Base-Base interactions energy: -395.581 where: short stacking energy: -146.372 Base-Backbone interact. energy: 5.423 local terms energy: -195.310677 where: bonds (distance) C4'-P energy: -39.529 bonds (distance) P-C4' energy: -45.269 flat angles C4'-P-C4' energy: -36.100 flat angles P-C4'-P energy: -29.981 tors. eta vs tors. theta energy: -44.431 Dist. restrs. and SS energy: -124.200 (S_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: 238 Temperature: 1.150000 Total energy: -716.171232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.171232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.971232 (E_RNA) where: Base-Base interactions energy: -402.214 where: short stacking energy: -145.757 Base-Backbone interact. energy: 5.228 local terms energy: -194.985468 where: bonds (distance) C4'-P energy: -39.885 bonds (distance) P-C4' energy: -47.918 flat angles C4'-P-C4' energy: -34.289 flat angles P-C4'-P energy: -31.755 tors. eta vs tors. theta energy: -41.139 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 238 Temperature: 1.200000 Total energy: -709.417838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.417838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.217838 (E_RNA) where: Base-Base interactions energy: -397.071 where: short stacking energy: -145.889 Base-Backbone interact. energy: 4.962 local terms energy: -193.108228 where: bonds (distance) C4'-P energy: -36.759 bonds (distance) P-C4' energy: -48.186 flat angles C4'-P-C4' energy: -35.348 flat angles P-C4'-P energy: -32.020 tors. eta vs tors. theta energy: -40.795 Dist. restrs. and SS energy: -124.200 (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: 5 ===================================== Write number: 238 Temperature: 1.250000 Total energy: -695.119055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.119055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.919055 (E_RNA) where: Base-Base interactions energy: -382.399 where: short stacking energy: -142.785 Base-Backbone interact. energy: 5.222 local terms energy: -193.741718 where: bonds (distance) C4'-P energy: -38.813 bonds (distance) P-C4' energy: -47.915 flat angles C4'-P-C4' energy: -35.837 flat angles P-C4'-P energy: -32.194 tors. eta vs tors. theta energy: -38.984 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 238 Temperature: 1.300000 Total energy: -713.772507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.772507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.572507 (E_RNA) where: Base-Base interactions energy: -392.713 where: short stacking energy: -152.360 Base-Backbone interact. energy: 4.219 local terms energy: -201.077537 where: bonds (distance) C4'-P energy: -39.583 bonds (distance) P-C4' energy: -47.682 flat angles C4'-P-C4' energy: -36.659 flat angles P-C4'-P energy: -33.618 tors. eta vs tors. theta energy: -43.536 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 238 Temperature: 1.350000 Total energy: -697.967680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.967680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.767680 (E_RNA) where: Base-Base interactions energy: -385.868 where: short stacking energy: -146.648 Base-Backbone interact. energy: 3.741 local terms energy: -191.640616 where: bonds (distance) C4'-P energy: -38.241 bonds (distance) P-C4' energy: -44.756 flat angles C4'-P-C4' energy: -33.152 flat angles P-C4'-P energy: -33.743 tors. eta vs tors. theta energy: -41.748 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 239 Temperature: 0.900000 Total energy: -713.636488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.636488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.436488 (E_RNA) where: Base-Base interactions energy: -400.533 where: short stacking energy: -148.083 Base-Backbone interact. energy: 5.421 local terms energy: -194.324239 where: bonds (distance) C4'-P energy: -39.645 bonds (distance) P-C4' energy: -46.235 flat angles C4'-P-C4' energy: -33.909 flat angles P-C4'-P energy: -31.492 tors. eta vs tors. theta energy: -43.043 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 239 Temperature: 0.950000 Total energy: -712.330017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.330017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.130017 (E_RNA) where: Base-Base interactions energy: -396.941 where: short stacking energy: -151.243 Base-Backbone interact. energy: 5.684 local terms energy: -196.872822 where: bonds (distance) C4'-P energy: -39.537 bonds (distance) P-C4' energy: -47.167 flat angles C4'-P-C4' energy: -34.629 flat angles P-C4'-P energy: -32.413 tors. eta vs tors. theta energy: -43.127 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 239 Temperature: 1.000000 Total energy: -711.752738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.752738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.552738 (E_RNA) where: Base-Base interactions energy: -397.232 where: short stacking energy: -149.679 Base-Backbone interact. energy: 5.318 local terms energy: -195.638075 where: bonds (distance) C4'-P energy: -37.852 bonds (distance) P-C4' energy: -46.998 flat angles C4'-P-C4' energy: -36.003 flat angles P-C4'-P energy: -31.238 tors. eta vs tors. theta energy: -43.546 Dist. restrs. and SS energy: -124.200 (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: 1 ===================================== Write number: 239 Temperature: 1.050000 Total energy: -719.846315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.846315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.646315 (E_RNA) where: Base-Base interactions energy: -402.980 where: short stacking energy: -148.561 Base-Backbone interact. energy: 5.320 local terms energy: -197.986423 where: bonds (distance) C4'-P energy: -40.054 bonds (distance) P-C4' energy: -47.713 flat angles C4'-P-C4' energy: -36.514 flat angles P-C4'-P energy: -32.640 tors. eta vs tors. theta energy: -41.065 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 239 Temperature: 1.100000 Total energy: -712.398003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.398003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.198003 (E_RNA) where: Base-Base interactions energy: -397.148 where: short stacking energy: -149.238 Base-Backbone interact. energy: 5.364 local terms energy: -196.413257 where: bonds (distance) C4'-P energy: -39.032 bonds (distance) P-C4' energy: -47.397 flat angles C4'-P-C4' energy: -35.084 flat angles P-C4'-P energy: -32.023 tors. eta vs tors. theta energy: -42.878 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 239 Temperature: 1.150000 Total energy: -709.066590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.066590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.866590 (E_RNA) where: Base-Base interactions energy: -392.582 where: short stacking energy: -150.875 Base-Backbone interact. energy: 5.311 local terms energy: -197.595024 where: bonds (distance) C4'-P energy: -38.369 bonds (distance) P-C4' energy: -47.943 flat angles C4'-P-C4' energy: -34.771 flat angles P-C4'-P energy: -34.186 tors. eta vs tors. theta energy: -42.326 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 239 Temperature: 1.200000 Total energy: -708.313975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.313975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.113975 (E_RNA) where: Base-Base interactions energy: -395.047 where: short stacking energy: -140.908 Base-Backbone interact. energy: 5.270 local terms energy: -194.337197 where: bonds (distance) C4'-P energy: -39.806 bonds (distance) P-C4' energy: -44.770 flat angles C4'-P-C4' energy: -35.917 flat angles P-C4'-P energy: -33.497 tors. eta vs tors. theta energy: -40.347 Dist. restrs. and SS energy: -124.200 (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: 5 ===================================== Write number: 239 Temperature: 1.250000 Total energy: -709.633005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.633005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.433005 (E_RNA) where: Base-Base interactions energy: -401.298 where: short stacking energy: -144.518 Base-Backbone interact. energy: 5.028 local terms energy: -189.163603 where: bonds (distance) C4'-P energy: -38.925 bonds (distance) P-C4' energy: -45.860 flat angles C4'-P-C4' energy: -34.680 flat angles P-C4'-P energy: -31.497 tors. eta vs tors. theta energy: -38.202 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 239 Temperature: 1.300000 Total energy: -699.118401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.118401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.918401 (E_RNA) where: Base-Base interactions energy: -384.399 where: short stacking energy: -142.741 Base-Backbone interact. energy: 5.305 local terms energy: -195.824248 where: bonds (distance) C4'-P energy: -39.475 bonds (distance) P-C4' energy: -47.939 flat angles C4'-P-C4' energy: -34.222 flat angles P-C4'-P energy: -32.971 tors. eta vs tors. theta energy: -41.216 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 239 Temperature: 1.350000 Total energy: -700.522754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.522754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.322754 (E_RNA) where: Base-Base interactions energy: -386.777 where: short stacking energy: -147.846 Base-Backbone interact. energy: 5.404 local terms energy: -194.950492 where: bonds (distance) C4'-P energy: -38.874 bonds (distance) P-C4' energy: -47.492 flat angles C4'-P-C4' energy: -36.460 flat angles P-C4'-P energy: -33.098 tors. eta vs tors. theta energy: -39.026 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 240 Temperature: 0.900000 Total energy: -715.929323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.929323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.729323 (E_RNA) where: Base-Base interactions energy: -400.825 where: short stacking energy: -147.435 Base-Backbone interact. energy: 5.633 local terms energy: -196.537178 where: bonds (distance) C4'-P energy: -39.044 bonds (distance) P-C4' energy: -47.027 flat angles C4'-P-C4' energy: -36.667 flat angles P-C4'-P energy: -31.974 tors. eta vs tors. theta energy: -41.826 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 240 Temperature: 0.950000 Total energy: -713.609566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.609566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.409566 (E_RNA) where: Base-Base interactions energy: -397.233 where: short stacking energy: -155.595 Base-Backbone interact. energy: 5.426 local terms energy: -197.602133 where: bonds (distance) C4'-P energy: -38.974 bonds (distance) P-C4' energy: -46.238 flat angles C4'-P-C4' energy: -36.713 flat angles P-C4'-P energy: -34.031 tors. eta vs tors. theta energy: -41.647 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 240 Temperature: 1.000000 Total energy: -721.896280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.896280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.696280 (E_RNA) where: Base-Base interactions energy: -405.296 where: short stacking energy: -148.309 Base-Backbone interact. energy: 5.376 local terms energy: -197.775631 where: bonds (distance) C4'-P energy: -38.535 bonds (distance) P-C4' energy: -47.950 flat angles C4'-P-C4' energy: -36.261 flat angles P-C4'-P energy: -33.299 tors. eta vs tors. theta energy: -41.732 Dist. restrs. and SS energy: -124.200 (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: 9 ===================================== Write number: 240 Temperature: 1.050000 Total energy: -709.942165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.942165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.742165 (E_RNA) where: Base-Base interactions energy: -395.777 where: short stacking energy: -150.808 Base-Backbone interact. energy: 5.435 local terms energy: -195.400588 where: bonds (distance) C4'-P energy: -38.129 bonds (distance) P-C4' energy: -47.710 flat angles C4'-P-C4' energy: -34.102 flat angles P-C4'-P energy: -32.296 tors. eta vs tors. theta energy: -43.164 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 240 Temperature: 1.100000 Total energy: -716.429628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.429628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.229628 (E_RNA) where: Base-Base interactions energy: -397.526 where: short stacking energy: -153.671 Base-Backbone interact. energy: 4.643 local terms energy: -199.346592 where: bonds (distance) C4'-P energy: -38.865 bonds (distance) P-C4' energy: -48.176 flat angles C4'-P-C4' energy: -35.120 flat angles P-C4'-P energy: -34.837 tors. eta vs tors. theta energy: -42.349 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 240 Temperature: 1.150000 Total energy: -709.219782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.219782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.019782 (E_RNA) where: Base-Base interactions energy: -392.520 where: short stacking energy: -148.406 Base-Backbone interact. energy: 5.378 local terms energy: -197.877234 where: bonds (distance) C4'-P energy: -39.165 bonds (distance) P-C4' energy: -47.259 flat angles C4'-P-C4' energy: -35.706 flat angles P-C4'-P energy: -32.265 tors. eta vs tors. theta energy: -43.482 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 240 Temperature: 1.200000 Total energy: -712.235843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.235843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.035843 (E_RNA) where: Base-Base interactions energy: -395.527 where: short stacking energy: -150.798 Base-Backbone interact. energy: 5.225 local terms energy: -197.733338 where: bonds (distance) C4'-P energy: -39.583 bonds (distance) P-C4' energy: -47.149 flat angles C4'-P-C4' energy: -36.901 flat angles P-C4'-P energy: -31.875 tors. eta vs tors. theta energy: -42.226 Dist. restrs. and SS energy: -124.200 (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: 2 ===================================== Write number: 240 Temperature: 1.250000 Total energy: -699.736875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.736875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.536875 (E_RNA) where: Base-Base interactions energy: -385.960 where: short stacking energy: -149.232 Base-Backbone interact. energy: 5.317 local terms energy: -194.893231 where: bonds (distance) C4'-P energy: -38.804 bonds (distance) P-C4' energy: -47.002 flat angles C4'-P-C4' energy: -34.459 flat angles P-C4'-P energy: -34.348 tors. eta vs tors. theta energy: -40.280 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 240 Temperature: 1.300000 Total energy: -698.226691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.226691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.026691 (E_RNA) where: Base-Base interactions energy: -382.803 where: short stacking energy: -148.575 Base-Backbone interact. energy: 4.804 local terms energy: -196.027373 where: bonds (distance) C4'-P energy: -38.013 bonds (distance) P-C4' energy: -46.192 flat angles C4'-P-C4' energy: -35.385 flat angles P-C4'-P energy: -33.244 tors. eta vs tors. theta energy: -43.194 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 240 Temperature: 1.350000 Total energy: -700.347025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.347025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.147025 (E_RNA) where: Base-Base interactions energy: -387.419 where: short stacking energy: -141.311 Base-Backbone interact. energy: 5.303 local terms energy: -194.030821 where: bonds (distance) C4'-P energy: -36.266 bonds (distance) P-C4' energy: -46.406 flat angles C4'-P-C4' energy: -35.302 flat angles P-C4'-P energy: -34.114 tors. eta vs tors. theta energy: -41.943 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 241 Temperature: 0.900000 Total energy: -714.709832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.709832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.509832 (E_RNA) where: Base-Base interactions energy: -399.279 where: short stacking energy: -149.283 Base-Backbone interact. energy: 5.351 local terms energy: -196.582079 where: bonds (distance) C4'-P energy: -40.240 bonds (distance) P-C4' energy: -47.660 flat angles C4'-P-C4' energy: -36.689 flat angles P-C4'-P energy: -29.268 tors. eta vs tors. theta energy: -42.724 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 241 Temperature: 0.950000 Total energy: -720.326947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.326947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.126947 (E_RNA) where: Base-Base interactions energy: -401.379 where: short stacking energy: -145.739 Base-Backbone interact. energy: 4.569 local terms energy: -199.317265 where: bonds (distance) C4'-P energy: -39.467 bonds (distance) P-C4' energy: -47.918 flat angles C4'-P-C4' energy: -36.529 flat angles P-C4'-P energy: -33.711 tors. eta vs tors. theta energy: -41.693 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 241 Temperature: 1.000000 Total energy: -715.855344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.855344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.655344 (E_RNA) where: Base-Base interactions energy: -400.743 where: short stacking energy: -150.066 Base-Backbone interact. energy: 5.126 local terms energy: -196.038019 where: bonds (distance) C4'-P energy: -39.583 bonds (distance) P-C4' energy: -45.642 flat angles C4'-P-C4' energy: -36.292 flat angles P-C4'-P energy: -32.330 tors. eta vs tors. theta energy: -42.192 Dist. restrs. and SS energy: -124.200 (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: 6 ===================================== Write number: 241 Temperature: 1.050000 Total energy: -716.359794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.359794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.159794 (E_RNA) where: Base-Base interactions energy: -399.008 where: short stacking energy: -155.143 Base-Backbone interact. energy: 5.337 local terms energy: -198.489498 where: bonds (distance) C4'-P energy: -40.340 bonds (distance) P-C4' energy: -47.431 flat angles C4'-P-C4' energy: -34.198 flat angles P-C4'-P energy: -33.605 tors. eta vs tors. theta energy: -42.916 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 241 Temperature: 1.100000 Total energy: -713.111888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.111888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.911888 (E_RNA) where: Base-Base interactions energy: -398.085 where: short stacking energy: -144.719 Base-Backbone interact. energy: 5.220 local terms energy: -196.046755 where: bonds (distance) C4'-P energy: -39.699 bonds (distance) P-C4' energy: -46.639 flat angles C4'-P-C4' energy: -36.207 flat angles P-C4'-P energy: -34.294 tors. eta vs tors. theta energy: -39.208 Dist. restrs. and SS energy: -124.200 (S_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: 241 Temperature: 1.150000 Total energy: -710.292719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.292719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.092719 (E_RNA) where: Base-Base interactions energy: -399.069 where: short stacking energy: -152.221 Base-Backbone interact. energy: 5.301 local terms energy: -192.324877 where: bonds (distance) C4'-P energy: -37.728 bonds (distance) P-C4' energy: -44.980 flat angles C4'-P-C4' energy: -31.785 flat angles P-C4'-P energy: -33.930 tors. eta vs tors. theta energy: -43.903 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 241 Temperature: 1.200000 Total energy: -710.234437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.234437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.034437 (E_RNA) where: Base-Base interactions energy: -393.831 where: short stacking energy: -150.793 Base-Backbone interact. energy: 5.080 local terms energy: -197.282943 where: bonds (distance) C4'-P energy: -38.792 bonds (distance) P-C4' energy: -47.689 flat angles C4'-P-C4' energy: -36.320 flat angles P-C4'-P energy: -32.201 tors. eta vs tors. theta energy: -42.282 Dist. restrs. and SS energy: -124.200 (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: 241 Temperature: 1.250000 Total energy: -707.767865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.767865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.567865 (E_RNA) where: Base-Base interactions energy: -394.362 where: short stacking energy: -147.293 Base-Backbone interact. energy: 5.406 local terms energy: -194.611689 where: bonds (distance) C4'-P energy: -39.165 bonds (distance) P-C4' energy: -46.145 flat angles C4'-P-C4' energy: -34.971 flat angles P-C4'-P energy: -30.137 tors. eta vs tors. theta energy: -44.193 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 241 Temperature: 1.300000 Total energy: -705.734072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.734072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.534072 (E_RNA) where: Base-Base interactions energy: -391.785 where: short stacking energy: -152.586 Base-Backbone interact. energy: 5.362 local terms energy: -195.111098 where: bonds (distance) C4'-P energy: -39.955 bonds (distance) P-C4' energy: -45.542 flat angles C4'-P-C4' energy: -36.341 flat angles P-C4'-P energy: -30.702 tors. eta vs tors. theta energy: -42.571 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 241 Temperature: 1.350000 Total energy: -711.987118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.987118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.787118 (E_RNA) where: Base-Base interactions energy: -391.244 where: short stacking energy: -152.184 Base-Backbone interact. energy: 3.016 local terms energy: -199.558960 where: bonds (distance) C4'-P energy: -40.240 bonds (distance) P-C4' energy: -47.259 flat angles C4'-P-C4' energy: -35.329 flat angles P-C4'-P energy: -33.964 tors. eta vs tors. theta energy: -42.767 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 242 Temperature: 0.900000 Total energy: -724.007821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.007821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.807821 (E_RNA) where: Base-Base interactions energy: -411.435 where: short stacking energy: -148.762 Base-Backbone interact. energy: 5.263 local terms energy: -193.635965 where: bonds (distance) C4'-P energy: -39.023 bonds (distance) P-C4' energy: -47.939 flat angles C4'-P-C4' energy: -30.841 flat angles P-C4'-P energy: -34.645 tors. eta vs tors. theta energy: -41.188 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 242 Temperature: 0.950000 Total energy: -714.203977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.203977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.003977 (E_RNA) where: Base-Base interactions energy: -396.503 where: short stacking energy: -147.858 Base-Backbone interact. energy: 5.386 local terms energy: -198.887087 where: bonds (distance) C4'-P energy: -39.387 bonds (distance) P-C4' energy: -46.765 flat angles C4'-P-C4' energy: -36.358 flat angles P-C4'-P energy: -34.008 tors. eta vs tors. theta energy: -42.368 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 242 Temperature: 1.000000 Total energy: -712.886413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.886413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.686413 (E_RNA) where: Base-Base interactions energy: -401.268 where: short stacking energy: -148.681 Base-Backbone interact. energy: 5.425 local terms energy: -192.843148 where: bonds (distance) C4'-P energy: -38.970 bonds (distance) P-C4' energy: -46.145 flat angles C4'-P-C4' energy: -36.185 flat angles P-C4'-P energy: -27.506 tors. eta vs tors. theta energy: -44.037 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 242 Temperature: 1.050000 Total energy: -719.768402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.768402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.568402 (E_RNA) where: Base-Base interactions energy: -403.715 where: short stacking energy: -149.464 Base-Backbone interact. energy: 5.319 local terms energy: -197.172920 where: bonds (distance) C4'-P energy: -38.916 bonds (distance) P-C4' energy: -47.950 flat angles C4'-P-C4' energy: -35.993 flat angles P-C4'-P energy: -32.311 tors. eta vs tors. theta energy: -42.003 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 242 Temperature: 1.100000 Total energy: -712.565095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.565095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.365095 (E_RNA) where: Base-Base interactions energy: -396.508 where: short stacking energy: -151.803 Base-Backbone interact. energy: 5.331 local terms energy: -197.188505 where: bonds (distance) C4'-P energy: -39.521 bonds (distance) P-C4' energy: -47.682 flat angles C4'-P-C4' energy: -35.710 flat angles P-C4'-P energy: -32.962 tors. eta vs tors. theta energy: -41.314 Dist. restrs. and SS energy: -124.200 (S_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: 242 Temperature: 1.150000 Total energy: -712.043717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.043717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.843717 (E_RNA) where: Base-Base interactions energy: -403.005 where: short stacking energy: -145.813 Base-Backbone interact. energy: 4.879 local terms energy: -189.717165 where: bonds (distance) C4'-P energy: -37.719 bonds (distance) P-C4' energy: -46.185 flat angles C4'-P-C4' energy: -31.916 flat angles P-C4'-P energy: -32.477 tors. eta vs tors. theta energy: -41.420 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 242 Temperature: 1.200000 Total energy: -711.177183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.177183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.977183 (E_RNA) where: Base-Base interactions energy: -396.685 where: short stacking energy: -151.136 Base-Backbone interact. energy: 6.085 local terms energy: -196.377014 where: bonds (distance) C4'-P energy: -40.240 bonds (distance) P-C4' energy: -45.899 flat angles C4'-P-C4' energy: -35.951 flat angles P-C4'-P energy: -30.222 tors. eta vs tors. theta energy: -44.064 Dist. restrs. and SS energy: -124.200 (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: 4 ===================================== Write number: 242 Temperature: 1.250000 Total energy: -701.620860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.620860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.420860 (E_RNA) where: Base-Base interactions energy: -388.541 where: short stacking energy: -146.213 Base-Backbone interact. energy: 7.760 local terms energy: -196.639885 where: bonds (distance) C4'-P energy: -37.835 bonds (distance) P-C4' energy: -45.430 flat angles C4'-P-C4' energy: -35.412 flat angles P-C4'-P energy: -33.788 tors. eta vs tors. theta energy: -44.174 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 242 Temperature: 1.300000 Total energy: -706.404336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.404336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.204336 (E_RNA) where: Base-Base interactions energy: -394.805 where: short stacking energy: -145.631 Base-Backbone interact. energy: 5.464 local terms energy: -192.863113 where: bonds (distance) C4'-P energy: -39.193 bonds (distance) P-C4' energy: -47.682 flat angles C4'-P-C4' energy: -33.737 flat angles P-C4'-P energy: -34.435 tors. eta vs tors. theta energy: -37.817 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 242 Temperature: 1.350000 Total energy: -703.365694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.365694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.165694 (E_RNA) where: Base-Base interactions energy: -390.221 where: short stacking energy: -146.548 Base-Backbone interact. energy: 5.811 local terms energy: -194.755673 where: bonds (distance) C4'-P energy: -38.093 bonds (distance) P-C4' energy: -47.452 flat angles C4'-P-C4' energy: -37.043 flat angles P-C4'-P energy: -32.089 tors. eta vs tors. theta energy: -40.079 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 243 Temperature: 0.900000 Total energy: -723.450214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.450214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.250214 (E_RNA) where: Base-Base interactions energy: -408.183 where: short stacking energy: -148.053 Base-Backbone interact. energy: 5.234 local terms energy: -196.301136 where: bonds (distance) C4'-P energy: -38.726 bonds (distance) P-C4' energy: -47.943 flat angles C4'-P-C4' energy: -33.933 flat angles P-C4'-P energy: -34.813 tors. eta vs tors. theta energy: -40.886 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 243 Temperature: 0.950000 Total energy: -717.322866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.322866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.122866 (E_RNA) where: Base-Base interactions energy: -401.424 where: short stacking energy: -150.007 Base-Backbone interact. energy: 6.560 local terms energy: -198.258867 where: bonds (distance) C4'-P energy: -39.102 bonds (distance) P-C4' energy: -48.179 flat angles C4'-P-C4' energy: -35.772 flat angles P-C4'-P energy: -29.790 tors. eta vs tors. theta energy: -45.415 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 243 Temperature: 1.000000 Total energy: -712.507295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.507295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.307295 (E_RNA) where: Base-Base interactions energy: -396.568 where: short stacking energy: -149.633 Base-Backbone interact. energy: 5.445 local terms energy: -197.184409 where: bonds (distance) C4'-P energy: -40.340 bonds (distance) P-C4' energy: -47.231 flat angles C4'-P-C4' energy: -35.260 flat angles P-C4'-P energy: -32.235 tors. eta vs tors. theta energy: -42.119 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 243 Temperature: 1.050000 Total energy: -710.297357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.297357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.097357 (E_RNA) where: Base-Base interactions energy: -397.650 where: short stacking energy: -152.715 Base-Backbone interact. energy: 5.349 local terms energy: -193.796143 where: bonds (distance) C4'-P energy: -38.908 bonds (distance) P-C4' energy: -45.204 flat angles C4'-P-C4' energy: -36.738 flat angles P-C4'-P energy: -30.343 tors. eta vs tors. theta energy: -42.604 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 243 Temperature: 1.100000 Total energy: -719.006241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.006241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.806241 (E_RNA) where: Base-Base interactions energy: -401.684 where: short stacking energy: -148.818 Base-Backbone interact. energy: 4.778 local terms energy: -197.900366 where: bonds (distance) C4'-P energy: -39.930 bonds (distance) P-C4' energy: -47.489 flat angles C4'-P-C4' energy: -36.182 flat angles P-C4'-P energy: -33.066 tors. eta vs tors. theta energy: -41.233 Dist. restrs. and SS energy: -124.200 (S_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: 243 Temperature: 1.150000 Total energy: -703.040908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.040908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.840908 (E_RNA) where: Base-Base interactions energy: -386.582 where: short stacking energy: -147.043 Base-Backbone interact. energy: 5.340 local terms energy: -197.598350 where: bonds (distance) C4'-P energy: -39.387 bonds (distance) P-C4' energy: -45.857 flat angles C4'-P-C4' energy: -35.456 flat angles P-C4'-P energy: -34.720 tors. eta vs tors. theta energy: -42.178 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 243 Temperature: 1.200000 Total energy: -717.110278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.110278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.910278 (E_RNA) where: Base-Base interactions energy: -402.068 where: short stacking energy: -145.902 Base-Backbone interact. energy: 4.802 local terms energy: -195.644484 where: bonds (distance) C4'-P energy: -39.823 bonds (distance) P-C4' energy: -47.477 flat angles C4'-P-C4' energy: -36.744 flat angles P-C4'-P energy: -31.390 tors. eta vs tors. theta energy: -40.211 Dist. restrs. and SS energy: -124.200 (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: 243 Temperature: 1.250000 Total energy: -705.587174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.587174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.387174 (E_RNA) where: Base-Base interactions energy: -386.641 where: short stacking energy: -149.385 Base-Backbone interact. energy: 5.188 local terms energy: -199.933532 where: bonds (distance) C4'-P energy: -40.232 bonds (distance) P-C4' energy: -47.918 flat angles C4'-P-C4' energy: -35.177 flat angles P-C4'-P energy: -33.390 tors. eta vs tors. theta energy: -43.216 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 243 Temperature: 1.300000 Total energy: -709.791368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.791368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.591368 (E_RNA) where: Base-Base interactions energy: -394.482 where: short stacking energy: -152.232 Base-Backbone interact. energy: 5.362 local terms energy: -196.471546 where: bonds (distance) C4'-P energy: -39.255 bonds (distance) P-C4' energy: -47.263 flat angles C4'-P-C4' energy: -36.615 flat angles P-C4'-P energy: -31.672 tors. eta vs tors. theta energy: -41.667 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 243 Temperature: 1.350000 Total energy: -698.644140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.644140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.444140 (E_RNA) where: Base-Base interactions energy: -382.099 where: short stacking energy: -145.739 Base-Backbone interact. energy: 5.054 local terms energy: -197.399634 where: bonds (distance) C4'-P energy: -40.232 bonds (distance) P-C4' energy: -47.713 flat angles C4'-P-C4' energy: -35.704 flat angles P-C4'-P energy: -34.293 tors. eta vs tors. theta energy: -39.458 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 244 Temperature: 0.900000 Total energy: -724.068952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.068952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.868952 (E_RNA) where: Base-Base interactions energy: -408.044 where: short stacking energy: -149.755 Base-Backbone interact. energy: 5.330 local terms energy: -197.154714 where: bonds (distance) C4'-P energy: -38.721 bonds (distance) P-C4' energy: -47.943 flat angles C4'-P-C4' energy: -35.238 flat angles P-C4'-P energy: -34.180 tors. eta vs tors. theta energy: -41.072 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 244 Temperature: 0.950000 Total energy: -708.772039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.772039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.572039 (E_RNA) where: Base-Base interactions energy: -391.530 where: short stacking energy: -153.046 Base-Backbone interact. energy: 5.411 local terms energy: -198.453837 where: bonds (distance) C4'-P energy: -39.839 bonds (distance) P-C4' energy: -47.492 flat angles C4'-P-C4' energy: -36.340 flat angles P-C4'-P energy: -32.281 tors. eta vs tors. theta energy: -42.502 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 244 Temperature: 1.000000 Total energy: -715.487163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.487163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.287163 (E_RNA) where: Base-Base interactions energy: -399.198 where: short stacking energy: -152.748 Base-Backbone interact. energy: 5.308 local terms energy: -197.396633 where: bonds (distance) C4'-P energy: -39.761 bonds (distance) P-C4' energy: -46.717 flat angles C4'-P-C4' energy: -35.615 flat angles P-C4'-P energy: -33.640 tors. eta vs tors. theta energy: -41.664 Dist. restrs. and SS energy: -124.200 (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: 3 ===================================== Write number: 244 Temperature: 1.050000 Total energy: -711.744235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.744235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.544235 (E_RNA) where: Base-Base interactions energy: -392.848 where: short stacking energy: -151.127 Base-Backbone interact. energy: 5.406 local terms energy: -200.101922 where: bonds (distance) C4'-P energy: -40.356 bonds (distance) P-C4' energy: -47.918 flat angles C4'-P-C4' energy: -34.897 flat angles P-C4'-P energy: -33.764 tors. eta vs tors. theta energy: -43.166 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 244 Temperature: 1.100000 Total energy: -713.650999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.650999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.450999 (E_RNA) where: Base-Base interactions energy: -394.681 where: short stacking energy: -154.037 Base-Backbone interact. energy: 5.369 local terms energy: -200.139323 where: bonds (distance) C4'-P energy: -39.574 bonds (distance) P-C4' energy: -47.918 flat angles C4'-P-C4' energy: -36.152 flat angles P-C4'-P energy: -34.854 tors. eta vs tors. theta energy: -41.641 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 244 Temperature: 1.150000 Total energy: -702.756206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.756206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.556206 (E_RNA) where: Base-Base interactions energy: -390.878 where: short stacking energy: -143.649 Base-Backbone interact. energy: 4.898 local terms energy: -192.576210 where: bonds (distance) C4'-P energy: -39.351 bonds (distance) P-C4' energy: -47.921 flat angles C4'-P-C4' energy: -34.630 flat angles P-C4'-P energy: -29.679 tors. eta vs tors. theta energy: -40.996 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 244 Temperature: 1.200000 Total energy: -705.715178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.715178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.515178 (E_RNA) where: Base-Base interactions energy: -389.546 where: short stacking energy: -147.078 Base-Backbone interact. energy: 4.602 local terms energy: -196.570755 where: bonds (distance) C4'-P energy: -38.510 bonds (distance) P-C4' energy: -47.030 flat angles C4'-P-C4' energy: -35.992 flat angles P-C4'-P energy: -32.926 tors. eta vs tors. theta energy: -42.112 Dist. restrs. and SS energy: -124.200 (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: 9 ===================================== Write number: 244 Temperature: 1.250000 Total energy: -706.392039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.392039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.192039 (E_RNA) where: Base-Base interactions energy: -393.840 where: short stacking energy: -153.797 Base-Backbone interact. energy: 5.055 local terms energy: -193.407309 where: bonds (distance) C4'-P energy: -37.289 bonds (distance) P-C4' energy: -45.656 flat angles C4'-P-C4' energy: -35.667 flat angles P-C4'-P energy: -33.017 tors. eta vs tors. theta energy: -41.778 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 244 Temperature: 1.300000 Total energy: -711.744539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.744539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.544539 (E_RNA) where: Base-Base interactions energy: -396.683 where: short stacking energy: -151.918 Base-Backbone interact. energy: 5.330 local terms energy: -196.191941 where: bonds (distance) C4'-P energy: -38.233 bonds (distance) P-C4' energy: -45.800 flat angles C4'-P-C4' energy: -36.375 flat angles P-C4'-P energy: -32.467 tors. eta vs tors. theta energy: -43.316 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 244 Temperature: 1.350000 Total energy: -705.078222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.078222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.878222 (E_RNA) where: Base-Base interactions energy: -389.135 where: short stacking energy: -143.921 Base-Backbone interact. energy: 5.409 local terms energy: -197.152930 where: bonds (distance) C4'-P energy: -39.131 bonds (distance) P-C4' energy: -45.269 flat angles C4'-P-C4' energy: -35.455 flat angles P-C4'-P energy: -33.814 tors. eta vs tors. theta energy: -43.485 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 245 Temperature: 0.900000 Total energy: -720.306019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.306019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.106019 (E_RNA) where: Base-Base interactions energy: -406.158 where: short stacking energy: -148.111 Base-Backbone interact. energy: 5.272 local terms energy: -195.219772 where: bonds (distance) C4'-P energy: -38.942 bonds (distance) P-C4' energy: -47.939 flat angles C4'-P-C4' energy: -35.172 flat angles P-C4'-P energy: -31.422 tors. eta vs tors. theta energy: -41.744 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 245 Temperature: 0.950000 Total energy: -708.192110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.192110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.992110 (E_RNA) where: Base-Base interactions energy: -393.448 where: short stacking energy: -147.085 Base-Backbone interact. energy: 5.429 local terms energy: -195.973069 where: bonds (distance) C4'-P energy: -37.798 bonds (distance) P-C4' energy: -47.946 flat angles C4'-P-C4' energy: -36.346 flat angles P-C4'-P energy: -32.630 tors. eta vs tors. theta energy: -41.253 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 245 Temperature: 1.000000 Total energy: -712.330273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.330273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.130273 (E_RNA) where: Base-Base interactions energy: -399.945 where: short stacking energy: -146.659 Base-Backbone interact. energy: 5.301 local terms energy: -193.485583 where: bonds (distance) C4'-P energy: -36.842 bonds (distance) P-C4' energy: -47.660 flat angles C4'-P-C4' energy: -35.573 flat angles P-C4'-P energy: -32.449 tors. eta vs tors. theta energy: -40.961 Dist. restrs. and SS energy: -124.200 (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: 3 ===================================== Write number: 245 Temperature: 1.050000 Total energy: -716.471832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.471832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.271832 (E_RNA) where: Base-Base interactions energy: -401.085 where: short stacking energy: -151.850 Base-Backbone interact. energy: 5.429 local terms energy: -196.615795 where: bonds (distance) C4'-P energy: -39.806 bonds (distance) P-C4' energy: -47.231 flat angles C4'-P-C4' energy: -33.056 flat angles P-C4'-P energy: -31.629 tors. eta vs tors. theta energy: -44.894 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 245 Temperature: 1.100000 Total energy: -712.745460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.745460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.545460 (E_RNA) where: Base-Base interactions energy: -398.736 where: short stacking energy: -149.361 Base-Backbone interact. energy: 4.816 local terms energy: -194.625191 where: bonds (distance) C4'-P energy: -37.852 bonds (distance) P-C4' energy: -47.943 flat angles C4'-P-C4' energy: -35.177 flat angles P-C4'-P energy: -33.881 tors. eta vs tors. theta energy: -39.772 Dist. restrs. and SS energy: -124.200 (S_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: -710.339247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.339247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.139247 (E_RNA) where: Base-Base interactions energy: -394.056 where: short stacking energy: -149.801 Base-Backbone interact. energy: 5.198 local terms energy: -197.280542 where: bonds (distance) C4'-P energy: -39.317 bonds (distance) P-C4' energy: -47.707 flat angles C4'-P-C4' energy: -35.497 flat angles P-C4'-P energy: -32.165 tors. eta vs tors. theta energy: -42.595 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 245 Temperature: 1.200000 Total energy: -707.562761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.562761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.362761 (E_RNA) where: Base-Base interactions energy: -393.026 where: short stacking energy: -149.982 Base-Backbone interact. energy: 5.348 local terms energy: -195.684386 where: bonds (distance) C4'-P energy: -38.295 bonds (distance) P-C4' energy: -47.660 flat angles C4'-P-C4' energy: -36.537 flat angles P-C4'-P energy: -32.658 tors. eta vs tors. theta energy: -40.534 Dist. restrs. and SS energy: -124.200 (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: 4 ===================================== Write number: 245 Temperature: 1.250000 Total energy: -703.208594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.208594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.008594 (E_RNA) where: Base-Base interactions energy: -388.565 where: short stacking energy: -150.026 Base-Backbone interact. energy: 5.397 local terms energy: -195.840356 where: bonds (distance) C4'-P energy: -40.046 bonds (distance) P-C4' energy: -47.946 flat angles C4'-P-C4' energy: -35.091 flat angles P-C4'-P energy: -31.778 tors. eta vs tors. theta energy: -40.979 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 245 Temperature: 1.300000 Total energy: -698.100302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.100302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.900302 (E_RNA) where: Base-Base interactions energy: -383.199 where: short stacking energy: -140.946 Base-Backbone interact. energy: 5.323 local terms energy: -196.024975 where: bonds (distance) C4'-P energy: -38.100 bonds (distance) P-C4' energy: -48.176 flat angles C4'-P-C4' energy: -36.913 flat angles P-C4'-P energy: -31.964 tors. eta vs tors. theta energy: -40.872 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 245 Temperature: 1.350000 Total energy: -708.076565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.076565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.876565 (E_RNA) where: Base-Base interactions energy: -392.791 where: short stacking energy: -152.966 Base-Backbone interact. energy: 4.863 local terms energy: -195.948265 where: bonds (distance) C4'-P energy: -38.207 bonds (distance) P-C4' energy: -46.639 flat angles C4'-P-C4' energy: -35.188 flat angles P-C4'-P energy: -33.013 tors. eta vs tors. theta energy: -42.900 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 246 Temperature: 0.900000 Total energy: -723.636688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.636688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.436688 (E_RNA) where: Base-Base interactions energy: -403.628 where: short stacking energy: -149.452 Base-Backbone interact. energy: 5.178 local terms energy: -200.987517 where: bonds (distance) C4'-P energy: -39.040 bonds (distance) P-C4' energy: -48.179 flat angles C4'-P-C4' energy: -36.762 flat angles P-C4'-P energy: -34.649 tors. eta vs tors. theta energy: -42.357 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 246 Temperature: 0.950000 Total energy: -711.111286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.111286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.911286 (E_RNA) where: Base-Base interactions energy: -395.959 where: short stacking energy: -153.260 Base-Backbone interact. energy: 5.447 local terms energy: -196.399831 where: bonds (distance) C4'-P energy: -39.201 bonds (distance) P-C4' energy: -45.959 flat angles C4'-P-C4' energy: -33.330 flat angles P-C4'-P energy: -32.643 tors. eta vs tors. theta energy: -45.267 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 246 Temperature: 1.000000 Total energy: -713.119429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.119429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.919429 (E_RNA) where: Base-Base interactions energy: -396.918 where: short stacking energy: -148.140 Base-Backbone interact. energy: 5.377 local terms energy: -197.377703 where: bonds (distance) C4'-P energy: -38.154 bonds (distance) P-C4' energy: -47.689 flat angles C4'-P-C4' energy: -35.832 flat angles P-C4'-P energy: -31.699 tors. eta vs tors. theta energy: -44.004 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 246 Temperature: 1.050000 Total energy: -707.862017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.862017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.662017 (E_RNA) where: Base-Base interactions energy: -391.149 where: short stacking energy: -152.027 Base-Backbone interact. energy: 4.422 local terms energy: -196.934193 where: bonds (distance) C4'-P energy: -39.645 bonds (distance) P-C4' energy: -47.710 flat angles C4'-P-C4' energy: -35.550 flat angles P-C4'-P energy: -32.415 tors. eta vs tors. theta energy: -41.614 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 246 Temperature: 1.100000 Total energy: -711.160398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.160398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.960398 (E_RNA) where: Base-Base interactions energy: -401.418 where: short stacking energy: -149.483 Base-Backbone interact. energy: 5.377 local terms energy: -190.919107 where: bonds (distance) C4'-P energy: -37.781 bonds (distance) P-C4' energy: -47.259 flat angles C4'-P-C4' energy: -32.731 flat angles P-C4'-P energy: -31.749 tors. eta vs tors. theta energy: -41.398 Dist. restrs. and SS energy: -124.200 (S_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: -704.388756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.388756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.188756 (E_RNA) where: Base-Base interactions energy: -388.124 where: short stacking energy: -149.539 Base-Backbone interact. energy: 4.960 local terms energy: -197.024766 where: bonds (distance) C4'-P energy: -39.761 bonds (distance) P-C4' energy: -47.456 flat angles C4'-P-C4' energy: -36.644 flat angles P-C4'-P energy: -32.866 tors. eta vs tors. theta energy: -40.298 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 246 Temperature: 1.200000 Total energy: -708.029951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.029951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.829951 (E_RNA) where: Base-Base interactions energy: -390.429 where: short stacking energy: -146.535 Base-Backbone interact. energy: 5.444 local terms energy: -198.845176 where: bonds (distance) C4'-P energy: -39.727 bonds (distance) P-C4' energy: -46.875 flat angles C4'-P-C4' energy: -35.607 flat angles P-C4'-P energy: -34.340 tors. eta vs tors. theta energy: -42.296 Dist. restrs. and SS energy: -124.200 (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: 246 Temperature: 1.250000 Total energy: -711.468049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.468049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.268049 (E_RNA) where: Base-Base interactions energy: -393.464 where: short stacking energy: -152.102 Base-Backbone interact. energy: 5.343 local terms energy: -199.146297 where: bonds (distance) C4'-P energy: -39.868 bonds (distance) P-C4' energy: -47.259 flat angles C4'-P-C4' energy: -35.904 flat angles P-C4'-P energy: -33.614 tors. eta vs tors. theta energy: -42.501 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 246 Temperature: 1.300000 Total energy: -705.364820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.364820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.164820 (E_RNA) where: Base-Base interactions energy: -388.734 where: short stacking energy: -151.523 Base-Backbone interact. energy: 4.219 local terms energy: -196.649861 where: bonds (distance) C4'-P energy: -35.538 bonds (distance) P-C4' energy: -47.456 flat angles C4'-P-C4' energy: -36.132 flat angles P-C4'-P energy: -34.856 tors. eta vs tors. theta energy: -42.668 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 246 Temperature: 1.350000 Total energy: -708.057237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.057237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.857237 (E_RNA) where: Base-Base interactions energy: -390.761 where: short stacking energy: -146.159 Base-Backbone interact. energy: 6.420 local terms energy: -199.516652 where: bonds (distance) C4'-P energy: -38.511 bonds (distance) P-C4' energy: -47.713 flat angles C4'-P-C4' energy: -36.796 flat angles P-C4'-P energy: -34.957 tors. eta vs tors. theta energy: -41.539 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 247 Temperature: 0.900000 Total energy: -719.789425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.789425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.589425 (E_RNA) where: Base-Base interactions energy: -404.404 where: short stacking energy: -147.906 Base-Backbone interact. energy: 5.271 local terms energy: -196.456797 where: bonds (distance) C4'-P energy: -39.930 bonds (distance) P-C4' energy: -47.685 flat angles C4'-P-C4' energy: -36.654 flat angles P-C4'-P energy: -30.987 tors. eta vs tors. theta energy: -41.201 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 247 Temperature: 0.950000 Total energy: -716.147655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.147655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.947655 (E_RNA) where: Base-Base interactions energy: -402.262 where: short stacking energy: -151.121 Base-Backbone interact. energy: 4.940 local terms energy: -194.625165 where: bonds (distance) C4'-P energy: -38.464 bonds (distance) P-C4' energy: -46.378 flat angles C4'-P-C4' energy: -34.090 flat angles P-C4'-P energy: -32.579 tors. eta vs tors. theta energy: -43.114 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 247 Temperature: 1.000000 Total energy: -713.948682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.948682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.748682 (E_RNA) where: Base-Base interactions energy: -396.463 where: short stacking energy: -155.180 Base-Backbone interact. energy: 4.919 local terms energy: -198.204348 where: bonds (distance) C4'-P energy: -40.356 bonds (distance) P-C4' energy: -47.256 flat angles C4'-P-C4' energy: -31.199 flat angles P-C4'-P energy: -34.957 tors. eta vs tors. theta energy: -44.436 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 247 Temperature: 1.050000 Total energy: -715.035723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.035723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.835723 (E_RNA) where: Base-Base interactions energy: -401.144 where: short stacking energy: -148.788 Base-Backbone interact. energy: 4.593 local terms energy: -194.284180 where: bonds (distance) C4'-P energy: -39.503 bonds (distance) P-C4' energy: -47.689 flat angles C4'-P-C4' energy: -36.328 flat angles P-C4'-P energy: -29.375 tors. eta vs tors. theta energy: -41.389 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 247 Temperature: 1.100000 Total energy: -710.079319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.079319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.879319 (E_RNA) where: Base-Base interactions energy: -392.735 where: short stacking energy: -153.052 Base-Backbone interact. energy: 5.116 local terms energy: -198.259829 where: bonds (distance) C4'-P energy: -40.356 bonds (distance) P-C4' energy: -47.492 flat angles C4'-P-C4' energy: -34.457 flat angles P-C4'-P energy: -32.811 tors. eta vs tors. theta energy: -43.143 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 247 Temperature: 1.150000 Total energy: -709.469419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.469419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.269419 (E_RNA) where: Base-Base interactions energy: -395.662 where: short stacking energy: -143.888 Base-Backbone interact. energy: 5.413 local terms energy: -195.020362 where: bonds (distance) C4'-P energy: -36.913 bonds (distance) P-C4' energy: -47.943 flat angles C4'-P-C4' energy: -35.849 flat angles P-C4'-P energy: -32.620 tors. eta vs tors. theta energy: -41.696 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 247 Temperature: 1.200000 Total energy: -700.360585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.360585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.160585 (E_RNA) where: Base-Base interactions energy: -388.954 where: short stacking energy: -138.188 Base-Backbone interact. energy: 5.536 local terms energy: -192.742370 where: bonds (distance) C4'-P energy: -39.119 bonds (distance) P-C4' energy: -47.918 flat angles C4'-P-C4' energy: -34.514 flat angles P-C4'-P energy: -30.831 tors. eta vs tors. theta energy: -40.360 Dist. restrs. and SS energy: -124.200 (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: 9 ===================================== Write number: 247 Temperature: 1.250000 Total energy: -711.541513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.541513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.341513 (E_RNA) where: Base-Base interactions energy: -393.135 where: short stacking energy: -152.943 Base-Backbone interact. energy: 2.925 local terms energy: -197.132150 where: bonds (distance) C4'-P energy: -40.232 bonds (distance) P-C4' energy: -47.005 flat angles C4'-P-C4' energy: -36.251 flat angles P-C4'-P energy: -31.678 tors. eta vs tors. theta energy: -41.966 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 247 Temperature: 1.300000 Total energy: -701.065389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.065389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.865389 (E_RNA) where: Base-Base interactions energy: -387.477 where: short stacking energy: -146.118 Base-Backbone interact. energy: 4.950 local terms energy: -194.338958 where: bonds (distance) C4'-P energy: -39.077 bonds (distance) P-C4' energy: -48.172 flat angles C4'-P-C4' energy: -33.372 flat angles P-C4'-P energy: -32.003 tors. eta vs tors. theta energy: -41.715 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 247 Temperature: 1.350000 Total energy: -699.300712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.300712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.100712 (E_RNA) where: Base-Base interactions energy: -383.830 where: short stacking energy: -142.661 Base-Backbone interact. energy: 5.014 local terms energy: -196.284523 where: bonds (distance) C4'-P energy: -39.459 bonds (distance) P-C4' energy: -47.943 flat angles C4'-P-C4' energy: -33.559 flat angles P-C4'-P energy: -34.843 tors. eta vs tors. theta energy: -40.482 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 248 Temperature: 0.900000 Total energy: -713.904433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.904433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.704433 (E_RNA) where: Base-Base interactions energy: -396.159 where: short stacking energy: -148.061 Base-Backbone interact. energy: 5.491 local terms energy: -199.035868 where: bonds (distance) C4'-P energy: -40.054 bonds (distance) P-C4' energy: -48.179 flat angles C4'-P-C4' energy: -35.178 flat angles P-C4'-P energy: -31.748 tors. eta vs tors. theta energy: -43.876 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 248 Temperature: 0.950000 Total energy: -720.910691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.910691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.710691 (E_RNA) where: Base-Base interactions energy: -404.796 where: short stacking energy: -149.331 Base-Backbone interact. energy: 5.308 local terms energy: -197.222706 where: bonds (distance) C4'-P energy: -39.503 bonds (distance) P-C4' energy: -47.921 flat angles C4'-P-C4' energy: -36.354 flat angles P-C4'-P energy: -33.428 tors. eta vs tors. theta energy: -40.016 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 248 Temperature: 1.000000 Total energy: -708.251853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.251853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.051853 (E_RNA) where: Base-Base interactions energy: -389.442 where: short stacking energy: -139.141 Base-Backbone interact. energy: 5.562 local terms energy: -200.171610 where: bonds (distance) C4'-P energy: -39.235 bonds (distance) P-C4' energy: -46.413 flat angles C4'-P-C4' energy: -35.961 flat angles P-C4'-P energy: -34.675 tors. eta vs tors. theta energy: -43.887 Dist. restrs. and SS energy: -124.200 (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: 6 ===================================== Write number: 248 Temperature: 1.050000 Total energy: -711.500929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.500929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.300929 (E_RNA) where: Base-Base interactions energy: -393.793 where: short stacking energy: -155.787 Base-Backbone interact. energy: 4.743 local terms energy: -198.251708 where: bonds (distance) C4'-P energy: -39.094 bonds (distance) P-C4' energy: -47.915 flat angles C4'-P-C4' energy: -35.532 flat angles P-C4'-P energy: -32.183 tors. eta vs tors. theta energy: -43.528 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 248 Temperature: 1.100000 Total energy: -705.663697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.663697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.463697 (E_RNA) where: Base-Base interactions energy: -388.745 where: short stacking energy: -145.564 Base-Backbone interact. energy: 4.909 local terms energy: -197.627834 where: bonds (distance) C4'-P energy: -38.100 bonds (distance) P-C4' energy: -47.259 flat angles C4'-P-C4' energy: -35.905 flat angles P-C4'-P energy: -34.136 tors. eta vs tors. theta energy: -42.228 Dist. restrs. and SS energy: -124.200 (S_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: 248 Temperature: 1.150000 Total energy: -702.317606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.317606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.117606 (E_RNA) where: Base-Base interactions energy: -389.023 where: short stacking energy: -145.262 Base-Backbone interact. energy: 4.735 local terms energy: -193.829558 where: bonds (distance) C4'-P energy: -37.736 bonds (distance) P-C4' energy: -47.263 flat angles C4'-P-C4' energy: -36.637 flat angles P-C4'-P energy: -32.580 tors. eta vs tors. theta energy: -39.614 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 248 Temperature: 1.200000 Total energy: -704.288265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.288265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.088265 (E_RNA) where: Base-Base interactions energy: -394.485 where: short stacking energy: -143.102 Base-Backbone interact. energy: 5.015 local terms energy: -190.617594 where: bonds (distance) C4'-P energy: -36.961 bonds (distance) P-C4' energy: -48.172 flat angles C4'-P-C4' energy: -31.549 flat angles P-C4'-P energy: -32.922 tors. eta vs tors. theta energy: -41.014 Dist. restrs. and SS energy: -124.200 (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: 248 Temperature: 1.250000 Total energy: -708.838512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.838512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.638512 (E_RNA) where: Base-Base interactions energy: -392.298 where: short stacking energy: -148.445 Base-Backbone interact. energy: 5.056 local terms energy: -197.396846 where: bonds (distance) C4'-P energy: -39.599 bonds (distance) P-C4' energy: -46.154 flat angles C4'-P-C4' energy: -35.987 flat angles P-C4'-P energy: -33.821 tors. eta vs tors. theta energy: -41.836 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 248 Temperature: 1.300000 Total energy: -703.379950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.379950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.179950 (E_RNA) where: Base-Base interactions energy: -388.584 where: short stacking energy: -144.991 Base-Backbone interact. energy: 4.569 local terms energy: -195.164984 where: bonds (distance) C4'-P energy: -39.487 bonds (distance) P-C4' energy: -45.477 flat angles C4'-P-C4' energy: -35.531 flat angles P-C4'-P energy: -33.733 tors. eta vs tors. theta energy: -40.937 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 248 Temperature: 1.350000 Total energy: -705.618707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.618707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.418707 (E_RNA) where: Base-Base interactions energy: -392.176 where: short stacking energy: -154.152 Base-Backbone interact. energy: 5.309 local terms energy: -194.552372 where: bonds (distance) C4'-P energy: -39.201 bonds (distance) P-C4' energy: -44.941 flat angles C4'-P-C4' energy: -36.111 flat angles P-C4'-P energy: -31.582 tors. eta vs tors. theta energy: -42.718 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 249 Temperature: 0.900000 Total energy: -714.814798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.814798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.614798 (E_RNA) where: Base-Base interactions energy: -396.919 where: short stacking energy: -151.531 Base-Backbone interact. energy: 5.321 local terms energy: -199.016425 where: bonds (distance) C4'-P energy: -40.580 bonds (distance) P-C4' energy: -48.179 flat angles C4'-P-C4' energy: -35.396 flat angles P-C4'-P energy: -32.359 tors. eta vs tors. theta energy: -42.503 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 249 Temperature: 0.950000 Total energy: -714.218472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.218472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.018472 (E_RNA) where: Base-Base interactions energy: -394.446 where: short stacking energy: -144.204 Base-Backbone interact. energy: 5.380 local terms energy: -200.952994 where: bonds (distance) C4'-P energy: -39.992 bonds (distance) P-C4' energy: -47.943 flat angles C4'-P-C4' energy: -33.741 flat angles P-C4'-P energy: -34.365 tors. eta vs tors. theta energy: -44.912 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 249 Temperature: 1.000000 Total energy: -721.372850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.372850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.172850 (E_RNA) where: Base-Base interactions energy: -404.951 where: short stacking energy: -149.333 Base-Backbone interact. energy: 5.259 local terms energy: -197.480769 where: bonds (distance) C4'-P energy: -39.309 bonds (distance) P-C4' energy: -47.002 flat angles C4'-P-C4' energy: -35.177 flat angles P-C4'-P energy: -35.271 tors. eta vs tors. theta energy: -40.723 Dist. restrs. and SS energy: -124.200 (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: 4 ===================================== Write number: 249 Temperature: 1.050000 Total energy: -713.460270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.460270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.260270 (E_RNA) where: Base-Base interactions energy: -395.510 where: short stacking energy: -152.986 Base-Backbone interact. energy: 4.066 local terms energy: -197.816231 where: bonds (distance) C4'-P energy: -39.955 bonds (distance) P-C4' energy: -47.191 flat angles C4'-P-C4' energy: -34.789 flat angles P-C4'-P energy: -33.132 tors. eta vs tors. theta energy: -42.749 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 249 Temperature: 1.100000 Total energy: -717.154342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.154342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.954342 (E_RNA) where: Base-Base interactions energy: -397.249 where: short stacking energy: -153.015 Base-Backbone interact. energy: 5.292 local terms energy: -200.997426 where: bonds (distance) C4'-P energy: -39.769 bonds (distance) P-C4' energy: -48.176 flat angles C4'-P-C4' energy: -35.240 flat angles P-C4'-P energy: -34.121 tors. eta vs tors. theta energy: -43.692 Dist. restrs. and SS energy: -124.200 (S_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: 249 Temperature: 1.150000 Total energy: -716.794164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.794164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.594164 (E_RNA) where: Base-Base interactions energy: -403.216 where: short stacking energy: -147.748 Base-Backbone interact. energy: 5.209 local terms energy: -194.587294 where: bonds (distance) C4'-P energy: -40.124 bonds (distance) P-C4' energy: -46.096 flat angles C4'-P-C4' energy: -36.364 flat angles P-C4'-P energy: -30.555 tors. eta vs tors. theta energy: -41.448 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 249 Temperature: 1.200000 Total energy: -712.240722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.240722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.040722 (E_RNA) where: Base-Base interactions energy: -394.886 where: short stacking energy: -153.010 Base-Backbone interact. energy: 5.075 local terms energy: -198.229907 where: bonds (distance) C4'-P energy: -40.489 bonds (distance) P-C4' energy: -47.428 flat angles C4'-P-C4' energy: -35.448 flat angles P-C4'-P energy: -31.706 tors. eta vs tors. theta energy: -43.160 Dist. restrs. and SS energy: -124.200 (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: 2 ===================================== Write number: 249 Temperature: 1.250000 Total energy: -706.114609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.114609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.914609 (E_RNA) where: Base-Base interactions energy: -392.044 where: short stacking energy: -151.190 Base-Backbone interact. energy: 5.431 local terms energy: -195.301807 where: bonds (distance) C4'-P energy: -39.281 bonds (distance) P-C4' energy: -47.918 flat angles C4'-P-C4' energy: -33.542 flat angles P-C4'-P energy: -32.884 tors. eta vs tors. theta energy: -41.677 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 249 Temperature: 1.300000 Total energy: -705.032766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.032766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.832766 (E_RNA) where: Base-Base interactions energy: -391.863 where: short stacking energy: -148.648 Base-Backbone interact. energy: 5.268 local terms energy: -194.237380 where: bonds (distance) C4'-P energy: -39.317 bonds (distance) P-C4' energy: -46.869 flat angles C4'-P-C4' energy: -36.672 flat angles P-C4'-P energy: -30.011 tors. eta vs tors. theta energy: -41.368 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 249 Temperature: 1.350000 Total energy: -702.957374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.957374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.757374 (E_RNA) where: Base-Base interactions energy: -392.185 where: short stacking energy: -147.903 Base-Backbone interact. energy: 5.356 local terms energy: -191.928464 where: bonds (distance) C4'-P energy: -39.645 bonds (distance) P-C4' energy: -45.889 flat angles C4'-P-C4' energy: -35.126 flat angles P-C4'-P energy: -31.345 tors. eta vs tors. theta energy: -39.923 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 250 Temperature: 0.900000 Total energy: -721.324265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.324265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.124265 (E_RNA) where: Base-Base interactions energy: -405.891 where: short stacking energy: -145.945 Base-Backbone interact. energy: 4.226 local terms energy: -195.458929 where: bonds (distance) C4'-P energy: -40.464 bonds (distance) P-C4' energy: -46.145 flat angles C4'-P-C4' energy: -36.378 flat angles P-C4'-P energy: -31.463 tors. eta vs tors. theta energy: -41.009 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 250 Temperature: 0.950000 Total energy: -713.709595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.709595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.509595 (E_RNA) where: Base-Base interactions energy: -398.605 where: short stacking energy: -153.269 Base-Backbone interact. energy: 5.316 local terms energy: -196.220645 where: bonds (distance) C4'-P energy: -39.040 bonds (distance) P-C4' energy: -47.174 flat angles C4'-P-C4' energy: -36.934 flat angles P-C4'-P energy: -30.627 tors. eta vs tors. theta energy: -42.446 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 250 Temperature: 1.000000 Total energy: -719.558890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.558890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.358890 (E_RNA) where: Base-Base interactions energy: -405.746 where: short stacking energy: -144.294 Base-Backbone interact. energy: 5.278 local terms energy: -194.890823 where: bonds (distance) C4'-P energy: -38.519 bonds (distance) P-C4' energy: -47.943 flat angles C4'-P-C4' energy: -35.088 flat angles P-C4'-P energy: -33.114 tors. eta vs tors. theta energy: -40.226 Dist. restrs. and SS energy: -124.200 (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: 4 ===================================== Write number: 250 Temperature: 1.050000 Total energy: -713.371725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.371725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.171725 (E_RNA) where: Base-Base interactions energy: -400.976 where: short stacking energy: -147.832 Base-Backbone interact. energy: 5.312 local terms energy: -193.507663 where: bonds (distance) C4'-P energy: -38.925 bonds (distance) P-C4' energy: -47.027 flat angles C4'-P-C4' energy: -35.281 flat angles P-C4'-P energy: -31.183 tors. eta vs tors. theta energy: -41.092 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 250 Temperature: 1.100000 Total energy: -718.666784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.666784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.466784 (E_RNA) where: Base-Base interactions energy: -403.323 where: short stacking energy: -148.302 Base-Backbone interact. energy: 5.185 local terms energy: -196.328153 where: bonds (distance) C4'-P energy: -39.495 bonds (distance) P-C4' energy: -47.657 flat angles C4'-P-C4' energy: -34.721 flat angles P-C4'-P energy: -32.591 tors. eta vs tors. theta energy: -41.864 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 250 Temperature: 1.150000 Total energy: -707.913260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.913260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.713260 (E_RNA) where: Base-Base interactions energy: -396.005 where: short stacking energy: -152.391 Base-Backbone interact. energy: 5.387 local terms energy: -193.095280 where: bonds (distance) C4'-P energy: -36.354 bonds (distance) P-C4' energy: -46.576 flat angles C4'-P-C4' energy: -35.692 flat angles P-C4'-P energy: -32.523 tors. eta vs tors. theta energy: -41.950 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 250 Temperature: 1.200000 Total energy: -712.250945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.250945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.050945 (E_RNA) where: Base-Base interactions energy: -392.457 where: short stacking energy: -152.319 Base-Backbone interact. energy: 4.097 local terms energy: -199.691099 where: bonds (distance) C4'-P energy: -39.777 bonds (distance) P-C4' energy: -47.685 flat angles C4'-P-C4' energy: -35.470 flat angles P-C4'-P energy: -33.724 tors. eta vs tors. theta energy: -43.035 Dist. restrs. and SS energy: -124.200 (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: 5 ===================================== Write number: 250 Temperature: 1.250000 Total energy: -708.552169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.552169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.352169 (E_RNA) where: Base-Base interactions energy: -391.040 where: short stacking energy: -152.281 Base-Backbone interact. energy: 5.380 local terms energy: -198.692324 where: bonds (distance) C4'-P energy: -40.356 bonds (distance) P-C4' energy: -47.492 flat angles C4'-P-C4' energy: -34.959 flat angles P-C4'-P energy: -33.393 tors. eta vs tors. theta energy: -42.492 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 250 Temperature: 1.300000 Total energy: -703.667006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.667006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.467006 (E_RNA) where: Base-Base interactions energy: -393.773 where: short stacking energy: -146.796 Base-Backbone interact. energy: 4.581 local terms energy: -190.274722 where: bonds (distance) C4'-P energy: -39.351 bonds (distance) P-C4' energy: -46.315 flat angles C4'-P-C4' energy: -35.629 flat angles P-C4'-P energy: -29.074 tors. eta vs tors. theta energy: -39.905 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 250 Temperature: 1.350000 Total energy: -711.272271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.272271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.072271 (E_RNA) where: Base-Base interactions energy: -402.066 where: short stacking energy: -148.107 Base-Backbone interact. energy: 5.196 local terms energy: -190.202813 where: bonds (distance) C4'-P energy: -37.471 bonds (distance) P-C4' energy: -45.638 flat angles C4'-P-C4' energy: -35.585 flat angles P-C4'-P energy: -31.761 tors. eta vs tors. theta energy: -39.747 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 251 Temperature: 0.900000 Total energy: -723.187978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.187978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.987978 (E_RNA) where: Base-Base interactions energy: -408.288 where: short stacking energy: -150.424 Base-Backbone interact. energy: 5.268 local terms energy: -195.967147 where: bonds (distance) C4'-P energy: -39.955 bonds (distance) P-C4' energy: -47.664 flat angles C4'-P-C4' energy: -34.994 flat angles P-C4'-P energy: -32.587 tors. eta vs tors. theta energy: -40.767 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 251 Temperature: 0.950000 Total energy: -723.557851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.557851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.357851 (E_RNA) where: Base-Base interactions energy: -405.921 where: short stacking energy: -148.206 Base-Backbone interact. energy: 4.715 local terms energy: -198.151224 where: bonds (distance) C4'-P energy: -39.637 bonds (distance) P-C4' energy: -47.943 flat angles C4'-P-C4' energy: -35.759 flat angles P-C4'-P energy: -33.978 tors. eta vs tors. theta energy: -40.834 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 251 Temperature: 1.000000 Total energy: -710.957713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.957713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.757713 (E_RNA) where: Base-Base interactions energy: -397.827 where: short stacking energy: -150.005 Base-Backbone interact. energy: 5.226 local terms energy: -194.156679 where: bonds (distance) C4'-P energy: -39.938 bonds (distance) P-C4' energy: -47.002 flat angles C4'-P-C4' energy: -34.702 flat angles P-C4'-P energy: -31.109 tors. eta vs tors. theta energy: -41.406 Dist. restrs. and SS energy: -124.200 (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: 9 ===================================== Write number: 251 Temperature: 1.050000 Total energy: -720.157258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.157258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.957258 (E_RNA) where: Base-Base interactions energy: -409.012 where: short stacking energy: -147.607 Base-Backbone interact. energy: 5.236 local terms energy: -192.181167 where: bonds (distance) C4'-P energy: -38.225 bonds (distance) P-C4' energy: -47.002 flat angles C4'-P-C4' energy: -32.177 flat angles P-C4'-P energy: -33.478 tors. eta vs tors. theta energy: -41.300 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 251 Temperature: 1.100000 Total energy: -716.024502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.024502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.824502 (E_RNA) where: Base-Base interactions energy: -402.622 where: short stacking energy: -146.015 Base-Backbone interact. energy: 4.346 local terms energy: -193.548146 where: bonds (distance) C4'-P energy: -37.736 bonds (distance) P-C4' energy: -46.618 flat angles C4'-P-C4' energy: -35.260 flat angles P-C4'-P energy: -33.049 tors. eta vs tors. theta energy: -40.885 Dist. restrs. and SS energy: -124.200 (S_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: 251 Temperature: 1.150000 Total energy: -709.829393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.829393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.629393 (E_RNA) where: Base-Base interactions energy: -399.054 where: short stacking energy: -146.734 Base-Backbone interact. energy: 4.729 local terms energy: -191.304714 where: bonds (distance) C4'-P energy: -37.728 bonds (distance) P-C4' energy: -47.928 flat angles C4'-P-C4' energy: -36.379 flat angles P-C4'-P energy: -31.363 tors. eta vs tors. theta energy: -37.907 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 251 Temperature: 1.200000 Total energy: -709.050349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.050349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.850349 (E_RNA) where: Base-Base interactions energy: -392.544 where: short stacking energy: -150.623 Base-Backbone interact. energy: 5.441 local terms energy: -197.748207 where: bonds (distance) C4'-P energy: -39.876 bonds (distance) P-C4' energy: -47.477 flat angles C4'-P-C4' energy: -35.900 flat angles P-C4'-P energy: -32.071 tors. eta vs tors. theta energy: -42.424 Dist. restrs. and SS energy: -124.200 (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: 251 Temperature: 1.250000 Total energy: -702.116544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.116544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.916544 (E_RNA) where: Base-Base interactions energy: -387.864 where: short stacking energy: -149.547 Base-Backbone interact. energy: 5.288 local terms energy: -195.340220 where: bonds (distance) C4'-P energy: -39.219 bonds (distance) P-C4' energy: -45.931 flat angles C4'-P-C4' energy: -37.343 flat angles P-C4'-P energy: -31.294 tors. eta vs tors. theta energy: -41.553 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 251 Temperature: 1.300000 Total energy: -707.571088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.571088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.371088 (E_RNA) where: Base-Base interactions energy: -398.670 where: short stacking energy: -146.461 Base-Backbone interact. energy: 5.144 local terms energy: -189.844770 where: bonds (distance) C4'-P energy: -40.340 bonds (distance) P-C4' energy: -46.614 flat angles C4'-P-C4' energy: -33.701 flat angles P-C4'-P energy: -29.713 tors. eta vs tors. theta energy: -39.477 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 251 Temperature: 1.350000 Total energy: -710.559535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.559535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.359535 (E_RNA) where: Base-Base interactions energy: -396.385 where: short stacking energy: -145.652 Base-Backbone interact. energy: 4.250 local terms energy: -194.223866 where: bonds (distance) C4'-P energy: -39.467 bonds (distance) P-C4' energy: -46.809 flat angles C4'-P-C4' energy: -32.621 flat angles P-C4'-P energy: -33.070 tors. eta vs tors. theta energy: -42.257 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 252 Temperature: 0.900000 Total energy: -720.777407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.777407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.577407 (E_RNA) where: Base-Base interactions energy: -403.052 where: short stacking energy: -149.488 Base-Backbone interact. energy: 5.298 local terms energy: -198.823247 where: bonds (distance) C4'-P energy: -39.992 bonds (distance) P-C4' energy: -46.906 flat angles C4'-P-C4' energy: -35.647 flat angles P-C4'-P energy: -33.643 tors. eta vs tors. theta energy: -42.635 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 252 Temperature: 0.950000 Total energy: -721.677558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.677558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.477558 (E_RNA) where: Base-Base interactions energy: -405.946 where: short stacking energy: -149.589 Base-Backbone interact. energy: 4.774 local terms energy: -196.305040 where: bonds (distance) C4'-P energy: -39.511 bonds (distance) P-C4' energy: -45.673 flat angles C4'-P-C4' energy: -35.329 flat angles P-C4'-P energy: -33.624 tors. eta vs tors. theta energy: -42.167 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 252 Temperature: 1.000000 Total energy: -723.455311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.455311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.255311 (E_RNA) where: Base-Base interactions energy: -406.783 where: short stacking energy: -149.974 Base-Backbone interact. energy: 5.275 local terms energy: -197.747287 where: bonds (distance) C4'-P energy: -39.984 bonds (distance) P-C4' energy: -46.872 flat angles C4'-P-C4' energy: -36.249 flat angles P-C4'-P energy: -34.155 tors. eta vs tors. theta energy: -40.487 Dist. restrs. and SS energy: -124.200 (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: 3 ===================================== Write number: 252 Temperature: 1.050000 Total energy: -717.237046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.237046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.037046 (E_RNA) where: Base-Base interactions energy: -398.817 where: short stacking energy: -155.797 Base-Backbone interact. energy: 4.933 local terms energy: -199.153306 where: bonds (distance) C4'-P energy: -39.317 bonds (distance) P-C4' energy: -47.946 flat angles C4'-P-C4' energy: -35.526 flat angles P-C4'-P energy: -33.332 tors. eta vs tors. theta energy: -43.031 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 252 Temperature: 1.100000 Total energy: -691.489452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.489452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.289452 (E_RNA) where: Base-Base interactions energy: -382.117 where: short stacking energy: -142.288 Base-Backbone interact. energy: 5.375 local terms energy: -190.547274 where: bonds (distance) C4'-P energy: -39.611 bonds (distance) P-C4' energy: -44.519 flat angles C4'-P-C4' energy: -34.314 flat angles P-C4'-P energy: -34.935 tors. eta vs tors. theta energy: -37.169 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 252 Temperature: 1.150000 Total energy: -715.771984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.771984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.571984 (E_RNA) where: Base-Base interactions energy: -396.323 where: short stacking energy: -153.874 Base-Backbone interact. energy: 4.908 local terms energy: -200.157571 where: bonds (distance) C4'-P energy: -40.464 bonds (distance) P-C4' energy: -46.636 flat angles C4'-P-C4' energy: -36.518 flat angles P-C4'-P energy: -33.875 tors. eta vs tors. theta energy: -42.665 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 252 Temperature: 1.200000 Total energy: -712.898206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.898206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.698206 (E_RNA) where: Base-Base interactions energy: -396.571 where: short stacking energy: -154.238 Base-Backbone interact. energy: 4.677 local terms energy: -196.804372 where: bonds (distance) C4'-P energy: -38.845 bonds (distance) P-C4' energy: -47.689 flat angles C4'-P-C4' energy: -34.126 flat angles P-C4'-P energy: -33.925 tors. eta vs tors. theta energy: -42.220 Dist. restrs. and SS energy: -124.200 (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: 252 Temperature: 1.250000 Total energy: -702.888178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.888178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.688178 (E_RNA) where: Base-Base interactions energy: -387.584 where: short stacking energy: -151.901 Base-Backbone interact. energy: 6.039 local terms energy: -197.142954 where: bonds (distance) C4'-P energy: -37.406 bonds (distance) P-C4' energy: -45.956 flat angles C4'-P-C4' energy: -36.623 flat angles P-C4'-P energy: -34.755 tors. eta vs tors. theta energy: -42.404 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 252 Temperature: 1.300000 Total energy: -704.298074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.298074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.098074 (E_RNA) where: Base-Base interactions energy: -388.242 where: short stacking energy: -149.097 Base-Backbone interact. energy: 5.274 local terms energy: -197.130159 where: bonds (distance) C4'-P energy: -39.247 bonds (distance) P-C4' energy: -47.023 flat angles C4'-P-C4' energy: -36.536 flat angles P-C4'-P energy: -35.015 tors. eta vs tors. theta energy: -39.309 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 252 Temperature: 1.350000 Total energy: -700.169277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.169277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.969277 (E_RNA) where: Base-Base interactions energy: -385.022 where: short stacking energy: -149.848 Base-Backbone interact. energy: 5.472 local terms energy: -196.419825 where: bonds (distance) C4'-P energy: -37.736 bonds (distance) P-C4' energy: -47.496 flat angles C4'-P-C4' energy: -36.233 flat angles P-C4'-P energy: -32.970 tors. eta vs tors. theta energy: -41.985 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 253 Temperature: 0.900000 Total energy: -722.557979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.557979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.357979 (E_RNA) where: Base-Base interactions energy: -407.728 where: short stacking energy: -148.583 Base-Backbone interact. energy: 5.280 local terms energy: -195.909549 where: bonds (distance) C4'-P energy: -39.992 bonds (distance) P-C4' energy: -47.915 flat angles C4'-P-C4' energy: -34.041 flat angles P-C4'-P energy: -33.417 tors. eta vs tors. theta energy: -40.545 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 253 Temperature: 0.950000 Total energy: -725.249079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.249079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.049079 (E_RNA) where: Base-Base interactions energy: -407.417 where: short stacking energy: -148.205 Base-Backbone interact. energy: 5.057 local terms energy: -198.688816 where: bonds (distance) C4'-P energy: -40.240 bonds (distance) P-C4' energy: -47.452 flat angles C4'-P-C4' energy: -35.862 flat angles P-C4'-P energy: -34.130 tors. eta vs tors. theta energy: -41.004 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 253 Temperature: 1.000000 Total energy: -718.213473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.213473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.013473 (E_RNA) where: Base-Base interactions energy: -402.530 where: short stacking energy: -146.752 Base-Backbone interact. energy: 5.322 local terms energy: -196.805448 where: bonds (distance) C4'-P energy: -39.947 bonds (distance) P-C4' energy: -46.797 flat angles C4'-P-C4' energy: -35.946 flat angles P-C4'-P energy: -31.498 tors. eta vs tors. theta energy: -42.618 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 253 Temperature: 1.050000 Total energy: -711.508592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.508592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.308592 (E_RNA) where: Base-Base interactions energy: -396.376 where: short stacking energy: -149.671 Base-Backbone interact. energy: 5.183 local terms energy: -196.115375 where: bonds (distance) C4'-P energy: -38.510 bonds (distance) P-C4' energy: -48.172 flat angles C4'-P-C4' energy: -34.992 flat angles P-C4'-P energy: -32.212 tors. eta vs tors. theta energy: -42.229 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 253 Temperature: 1.100000 Total energy: -711.385329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.385329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.185329 (E_RNA) where: Base-Base interactions energy: -397.077 where: short stacking energy: -146.875 Base-Backbone interact. energy: 5.341 local terms energy: -195.449494 where: bonds (distance) C4'-P energy: -39.404 bonds (distance) P-C4' energy: -47.925 flat angles C4'-P-C4' energy: -36.296 flat angles P-C4'-P energy: -29.909 tors. eta vs tors. theta energy: -41.916 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 253 Temperature: 1.150000 Total energy: -714.248485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.248485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.048485 (E_RNA) where: Base-Base interactions energy: -395.097 where: short stacking energy: -152.403 Base-Backbone interact. energy: 5.173 local terms energy: -200.124314 where: bonds (distance) C4'-P energy: -40.100 bonds (distance) P-C4' energy: -48.176 flat angles C4'-P-C4' energy: -36.535 flat angles P-C4'-P energy: -32.276 tors. eta vs tors. theta energy: -43.037 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 253 Temperature: 1.200000 Total energy: -706.315752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.315752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.115752 (E_RNA) where: Base-Base interactions energy: -396.013 where: short stacking energy: -150.806 Base-Backbone interact. energy: 5.382 local terms energy: -191.483912 where: bonds (distance) C4'-P energy: -34.540 bonds (distance) P-C4' energy: -46.809 flat angles C4'-P-C4' energy: -36.780 flat angles P-C4'-P energy: -32.761 tors. eta vs tors. theta energy: -40.595 Dist. restrs. and SS energy: -124.200 (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: 253 Temperature: 1.250000 Total energy: -708.661229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.661229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.461229 (E_RNA) where: Base-Base interactions energy: -397.482 where: short stacking energy: -145.060 Base-Backbone interact. energy: 5.088 local terms energy: -192.067400 where: bonds (distance) C4'-P energy: -39.325 bonds (distance) P-C4' energy: -45.956 flat angles C4'-P-C4' energy: -33.776 flat angles P-C4'-P energy: -32.673 tors. eta vs tors. theta energy: -40.338 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 253 Temperature: 1.300000 Total energy: -716.557972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.557972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.357972 (E_RNA) where: Base-Base interactions energy: -400.721 where: short stacking energy: -148.900 Base-Backbone interact. energy: 5.292 local terms energy: -196.929117 where: bonds (distance) C4'-P energy: -39.938 bonds (distance) P-C4' energy: -46.765 flat angles C4'-P-C4' energy: -34.962 flat angles P-C4'-P energy: -33.936 tors. eta vs tors. theta energy: -41.327 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 253 Temperature: 1.350000 Total energy: -702.487596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.487596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.287596 (E_RNA) where: Base-Base interactions energy: -388.755 where: short stacking energy: -152.738 Base-Backbone interact. energy: 5.300 local terms energy: -194.833333 where: bonds (distance) C4'-P energy: -38.978 bonds (distance) P-C4' energy: -46.093 flat angles C4'-P-C4' energy: -33.814 flat angles P-C4'-P energy: -33.181 tors. eta vs tors. theta energy: -42.768 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 254 Temperature: 0.900000 Total energy: -723.872755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.872755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.672755 (E_RNA) where: Base-Base interactions energy: -409.448 where: short stacking energy: -149.411 Base-Backbone interact. energy: 5.238 local terms energy: -195.463129 where: bonds (distance) C4'-P energy: -39.752 bonds (distance) P-C4' energy: -45.599 flat angles C4'-P-C4' energy: -35.979 flat angles P-C4'-P energy: -32.657 tors. eta vs tors. theta energy: -41.475 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 254 Temperature: 0.950000 Total energy: -721.537145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.537145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.337145 (E_RNA) where: Base-Base interactions energy: -406.551 where: short stacking energy: -150.448 Base-Backbone interact. energy: 5.280 local terms energy: -196.065875 where: bonds (distance) C4'-P energy: -40.116 bonds (distance) P-C4' energy: -47.939 flat angles C4'-P-C4' energy: -34.514 flat angles P-C4'-P energy: -33.209 tors. eta vs tors. theta energy: -40.287 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 254 Temperature: 1.000000 Total energy: -711.090268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.090268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.890268 (E_RNA) where: Base-Base interactions energy: -393.909 where: short stacking energy: -155.798 Base-Backbone interact. energy: 5.346 local terms energy: -198.326602 where: bonds (distance) C4'-P energy: -39.367 bonds (distance) P-C4' energy: -47.713 flat angles C4'-P-C4' energy: -35.823 flat angles P-C4'-P energy: -32.104 tors. eta vs tors. theta energy: -43.320 Dist. restrs. and SS energy: -124.200 (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: 9 ===================================== Write number: 254 Temperature: 1.050000 Total energy: -714.855939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.855939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.655939 (E_RNA) where: Base-Base interactions energy: -395.626 where: short stacking energy: -151.297 Base-Backbone interact. energy: 5.313 local terms energy: -200.342943 where: bonds (distance) C4'-P energy: -40.472 bonds (distance) P-C4' energy: -48.176 flat angles C4'-P-C4' energy: -36.322 flat angles P-C4'-P energy: -32.433 tors. eta vs tors. theta energy: -42.939 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 254 Temperature: 1.100000 Total energy: -716.911224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.911224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.711224 (E_RNA) where: Base-Base interactions energy: -400.274 where: short stacking energy: -149.036 Base-Backbone interact. energy: 5.257 local terms energy: -197.693786 where: bonds (distance) C4'-P energy: -40.580 bonds (distance) P-C4' energy: -46.462 flat angles C4'-P-C4' energy: -36.387 flat angles P-C4'-P energy: -33.611 tors. eta vs tors. theta energy: -40.655 Dist. restrs. and SS energy: -124.200 (S_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: 254 Temperature: 1.150000 Total energy: -707.285136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.285136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.085136 (E_RNA) where: Base-Base interactions energy: -395.291 where: short stacking energy: -146.150 Base-Backbone interact. energy: 7.187 local terms energy: -194.980536 where: bonds (distance) C4'-P energy: -38.323 bonds (distance) P-C4' energy: -47.235 flat angles C4'-P-C4' energy: -36.866 flat angles P-C4'-P energy: -32.477 tors. eta vs tors. theta energy: -40.080 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 254 Temperature: 1.200000 Total energy: -709.929850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.929850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.729850 (E_RNA) where: Base-Base interactions energy: -398.153 where: short stacking energy: -145.440 Base-Backbone interact. energy: 5.227 local terms energy: -192.803408 where: bonds (distance) C4'-P energy: -38.813 bonds (distance) P-C4' energy: -47.492 flat angles C4'-P-C4' energy: -35.990 flat angles P-C4'-P energy: -30.962 tors. eta vs tors. theta energy: -39.547 Dist. restrs. and SS energy: -124.200 (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: 4 ===================================== Write number: 254 Temperature: 1.250000 Total energy: -702.846539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.846539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.646539 (E_RNA) where: Base-Base interactions energy: -388.787 where: short stacking energy: -151.552 Base-Backbone interact. energy: 5.458 local terms energy: -195.316871 where: bonds (distance) C4'-P energy: -38.369 bonds (distance) P-C4' energy: -47.685 flat angles C4'-P-C4' energy: -33.402 flat angles P-C4'-P energy: -33.198 tors. eta vs tors. theta energy: -42.663 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 254 Temperature: 1.300000 Total energy: -707.080929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.080929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.880929 (E_RNA) where: Base-Base interactions energy: -389.369 where: short stacking energy: -151.521 Base-Backbone interact. energy: 5.214 local terms energy: -198.725720 where: bonds (distance) C4'-P energy: -40.340 bonds (distance) P-C4' energy: -47.915 flat angles C4'-P-C4' energy: -36.317 flat angles P-C4'-P energy: -32.362 tors. eta vs tors. theta energy: -41.792 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 254 Temperature: 1.350000 Total energy: -710.698973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.698973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.498973 (E_RNA) where: Base-Base interactions energy: -394.129 where: short stacking energy: -151.089 Base-Backbone interact. energy: 5.557 local terms energy: -197.927354 where: bonds (distance) C4'-P energy: -38.899 bonds (distance) P-C4' energy: -47.682 flat angles C4'-P-C4' energy: -35.650 flat angles P-C4'-P energy: -32.720 tors. eta vs tors. theta energy: -42.976 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 255 Temperature: 0.900000 Total energy: -724.103349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.103349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.903349 (E_RNA) where: Base-Base interactions energy: -408.190 where: short stacking energy: -148.113 Base-Backbone interact. energy: 5.336 local terms energy: -197.049380 where: bonds (distance) C4'-P energy: -39.537 bonds (distance) P-C4' energy: -47.717 flat angles C4'-P-C4' energy: -34.976 flat angles P-C4'-P energy: -32.496 tors. eta vs tors. theta energy: -42.323 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 255 Temperature: 0.950000 Total energy: -721.810419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.810419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.610419 (E_RNA) where: Base-Base interactions energy: -407.039 where: short stacking energy: -149.392 Base-Backbone interact. energy: 5.569 local terms energy: -196.140495 where: bonds (distance) C4'-P energy: -39.069 bonds (distance) P-C4' energy: -47.946 flat angles C4'-P-C4' energy: -34.837 flat angles P-C4'-P energy: -33.410 tors. eta vs tors. theta energy: -40.879 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 255 Temperature: 1.000000 Total energy: -715.021984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.021984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.821984 (E_RNA) where: Base-Base interactions energy: -397.555 where: short stacking energy: -154.660 Base-Backbone interact. energy: 5.438 local terms energy: -198.705360 where: bonds (distance) C4'-P energy: -39.699 bonds (distance) P-C4' energy: -47.943 flat angles C4'-P-C4' energy: -33.733 flat angles P-C4'-P energy: -32.203 tors. eta vs tors. theta energy: -45.128 Dist. restrs. and SS energy: -124.200 (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: 6 ===================================== Write number: 255 Temperature: 1.050000 Total energy: -717.078415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.078415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.878415 (E_RNA) where: Base-Base interactions energy: -398.756 where: short stacking energy: -154.271 Base-Backbone interact. energy: 4.437 local terms energy: -198.559546 where: bonds (distance) C4'-P energy: -40.456 bonds (distance) P-C4' energy: -46.357 flat angles C4'-P-C4' energy: -34.868 flat angles P-C4'-P energy: -34.364 tors. eta vs tors. theta energy: -42.514 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 255 Temperature: 1.100000 Total energy: -714.513476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.513476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.313476 (E_RNA) where: Base-Base interactions energy: -396.447 where: short stacking energy: -152.721 Base-Backbone interact. energy: 5.315 local terms energy: -199.181916 where: bonds (distance) C4'-P energy: -39.769 bonds (distance) P-C4' energy: -47.428 flat angles C4'-P-C4' energy: -36.018 flat angles P-C4'-P energy: -32.583 tors. eta vs tors. theta energy: -43.385 Dist. restrs. and SS energy: -124.200 (S_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: 255 Temperature: 1.150000 Total energy: -704.940193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.940193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.740193 (E_RNA) where: Base-Base interactions energy: -390.519 where: short stacking energy: -143.838 Base-Backbone interact. energy: 5.088 local terms energy: -195.309186 where: bonds (distance) C4'-P energy: -39.271 bonds (distance) P-C4' energy: -47.667 flat angles C4'-P-C4' energy: -33.213 flat angles P-C4'-P energy: -33.286 tors. eta vs tors. theta energy: -41.872 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 255 Temperature: 1.200000 Total energy: -705.063607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.063607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.863607 (E_RNA) where: Base-Base interactions energy: -389.477 where: short stacking energy: -149.459 Base-Backbone interact. energy: 5.291 local terms energy: -196.677524 where: bonds (distance) C4'-P energy: -38.783 bonds (distance) P-C4' energy: -47.431 flat angles C4'-P-C4' energy: -35.060 flat angles P-C4'-P energy: -34.403 tors. eta vs tors. theta energy: -41.000 Dist. restrs. and SS energy: -124.200 (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: 255 Temperature: 1.250000 Total energy: -706.239759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.239759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.039759 (E_RNA) where: Base-Base interactions energy: -394.763 where: short stacking energy: -149.889 Base-Backbone interact. energy: 5.275 local terms energy: -192.551511 where: bonds (distance) C4'-P energy: -40.240 bonds (distance) P-C4' energy: -47.682 flat angles C4'-P-C4' energy: -35.752 flat angles P-C4'-P energy: -29.979 tors. eta vs tors. theta energy: -38.899 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 255 Temperature: 1.300000 Total energy: -701.081712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.081712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.881712 (E_RNA) where: Base-Base interactions energy: -391.957 where: short stacking energy: -137.068 Base-Backbone interact. energy: 5.212 local terms energy: -190.136193 where: bonds (distance) C4'-P energy: -39.387 bonds (distance) P-C4' energy: -46.219 flat angles C4'-P-C4' energy: -36.495 flat angles P-C4'-P energy: -28.340 tors. eta vs tors. theta energy: -39.694 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 255 Temperature: 1.350000 Total energy: -699.826185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.826185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.626185 (E_RNA) where: Base-Base interactions energy: -388.656 where: short stacking energy: -142.811 Base-Backbone interact. energy: 5.530 local terms energy: -192.500102 where: bonds (distance) C4'-P energy: -38.792 bonds (distance) P-C4' energy: -46.998 flat angles C4'-P-C4' energy: -33.278 flat angles P-C4'-P energy: -32.298 tors. eta vs tors. theta energy: -41.134 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 256 Temperature: 0.900000 Total energy: -723.402599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.402599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.202599 (E_RNA) where: Base-Base interactions energy: -407.489 where: short stacking energy: -147.632 Base-Backbone interact. energy: 5.325 local terms energy: -197.038388 where: bonds (distance) C4'-P energy: -36.759 bonds (distance) P-C4' energy: -47.689 flat angles C4'-P-C4' energy: -36.934 flat angles P-C4'-P energy: -33.366 tors. eta vs tors. theta energy: -42.291 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 256 Temperature: 0.950000 Total energy: -720.460582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.460582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.260582 (E_RNA) where: Base-Base interactions energy: -403.477 where: short stacking energy: -147.092 Base-Backbone interact. energy: 5.266 local terms energy: -198.050297 where: bonds (distance) C4'-P energy: -40.348 bonds (distance) P-C4' energy: -47.710 flat angles C4'-P-C4' energy: -35.686 flat angles P-C4'-P energy: -33.727 tors. eta vs tors. theta energy: -40.578 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 256 Temperature: 1.000000 Total energy: -714.622709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.622709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.422709 (E_RNA) where: Base-Base interactions energy: -399.581 where: short stacking energy: -153.928 Base-Backbone interact. energy: 5.841 local terms energy: -196.682701 where: bonds (distance) C4'-P energy: -40.054 bonds (distance) P-C4' energy: -47.939 flat angles C4'-P-C4' energy: -35.349 flat angles P-C4'-P energy: -31.155 tors. eta vs tors. theta energy: -42.184 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 256 Temperature: 1.050000 Total energy: -708.865973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.865973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.665973 (E_RNA) where: Base-Base interactions energy: -390.992 where: short stacking energy: -143.993 Base-Backbone interact. energy: 6.010 local terms energy: -199.683422 where: bonds (distance) C4'-P energy: -39.636 bonds (distance) P-C4' energy: -47.713 flat angles C4'-P-C4' energy: -36.629 flat angles P-C4'-P energy: -33.755 tors. eta vs tors. theta energy: -41.950 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 256 Temperature: 1.100000 Total energy: -712.009794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.009794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.809794 (E_RNA) where: Base-Base interactions energy: -393.695 where: short stacking energy: -152.781 Base-Backbone interact. energy: 4.606 local terms energy: -198.720451 where: bonds (distance) C4'-P energy: -39.839 bonds (distance) P-C4' energy: -48.176 flat angles C4'-P-C4' energy: -36.412 flat angles P-C4'-P energy: -32.523 tors. eta vs tors. theta energy: -41.771 Dist. restrs. and SS energy: -124.200 (S_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: 256 Temperature: 1.150000 Total energy: -705.368173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.368173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.168173 (E_RNA) where: Base-Base interactions energy: -388.685 where: short stacking energy: -143.901 Base-Backbone interact. energy: 6.067 local terms energy: -198.550254 where: bonds (distance) C4'-P energy: -38.580 bonds (distance) P-C4' energy: -47.946 flat angles C4'-P-C4' energy: -37.019 flat angles P-C4'-P energy: -32.587 tors. eta vs tors. theta energy: -42.418 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 256 Temperature: 1.200000 Total energy: -711.805000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.805000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.605000 (E_RNA) where: Base-Base interactions energy: -394.131 where: short stacking energy: -149.819 Base-Backbone interact. energy: 5.320 local terms energy: -198.794762 where: bonds (distance) C4'-P energy: -38.394 bonds (distance) P-C4' energy: -47.002 flat angles C4'-P-C4' energy: -36.831 flat angles P-C4'-P energy: -34.295 tors. eta vs tors. theta energy: -42.273 Dist. restrs. and SS energy: -124.200 (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: 256 Temperature: 1.250000 Total energy: -706.346610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.346610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.146610 (E_RNA) where: Base-Base interactions energy: -391.736 where: short stacking energy: -149.460 Base-Backbone interact. energy: 5.330 local terms energy: -195.741155 where: bonds (distance) C4'-P energy: -38.199 bonds (distance) P-C4' energy: -47.921 flat angles C4'-P-C4' energy: -33.170 flat angles P-C4'-P energy: -34.056 tors. eta vs tors. theta energy: -42.395 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 256 Temperature: 1.300000 Total energy: -710.441564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.441564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.241564 (E_RNA) where: Base-Base interactions energy: -395.995 where: short stacking energy: -152.698 Base-Backbone interact. energy: 5.343 local terms energy: -195.589660 where: bonds (distance) C4'-P energy: -38.899 bonds (distance) P-C4' energy: -45.794 flat angles C4'-P-C4' energy: -35.936 flat angles P-C4'-P energy: -33.413 tors. eta vs tors. theta energy: -41.549 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 256 Temperature: 1.350000 Total energy: -700.497762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.497762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.297762 (E_RNA) where: Base-Base interactions energy: -386.043 where: short stacking energy: -147.846 Base-Backbone interact. energy: 5.283 local terms energy: -195.537746 where: bonds (distance) C4'-P energy: -39.574 bonds (distance) P-C4' energy: -46.636 flat angles C4'-P-C4' energy: -35.152 flat angles P-C4'-P energy: -33.374 tors. eta vs tors. theta energy: -40.802 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 257 Temperature: 0.900000 Total energy: -726.118834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.118834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.918834 (E_RNA) where: Base-Base interactions energy: -409.121 where: short stacking energy: -151.018 Base-Backbone interact. energy: 4.241 local terms energy: -197.038287 where: bonds (distance) C4'-P energy: -37.923 bonds (distance) P-C4' energy: -46.226 flat angles C4'-P-C4' energy: -36.158 flat angles P-C4'-P energy: -33.577 tors. eta vs tors. theta energy: -43.154 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 257 Temperature: 0.950000 Total energy: -720.739180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.739180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.539180 (E_RNA) where: Base-Base interactions energy: -403.074 where: short stacking energy: -147.337 Base-Backbone interact. energy: 5.161 local terms energy: -198.626854 where: bonds (distance) C4'-P energy: -39.955 bonds (distance) P-C4' energy: -47.918 flat angles C4'-P-C4' energy: -36.551 flat angles P-C4'-P energy: -33.444 tors. eta vs tors. theta energy: -40.759 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 257 Temperature: 1.000000 Total energy: -714.846874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.846874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.646874 (E_RNA) where: Base-Base interactions energy: -396.512 where: short stacking energy: -145.825 Base-Backbone interact. energy: 5.303 local terms energy: -199.437818 where: bonds (distance) C4'-P energy: -39.831 bonds (distance) P-C4' energy: -47.918 flat angles C4'-P-C4' energy: -36.856 flat angles P-C4'-P energy: -31.740 tors. eta vs tors. theta energy: -43.093 Dist. restrs. and SS energy: -124.200 (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: 9 ===================================== Write number: 257 Temperature: 1.050000 Total energy: -713.917867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.917867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.717867 (E_RNA) where: Base-Base interactions energy: -396.091 where: short stacking energy: -149.903 Base-Backbone interact. energy: 5.313 local terms energy: -198.940116 where: bonds (distance) C4'-P energy: -40.340 bonds (distance) P-C4' energy: -47.939 flat angles C4'-P-C4' energy: -36.004 flat angles P-C4'-P energy: -33.620 tors. eta vs tors. theta energy: -41.037 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 257 Temperature: 1.100000 Total energy: -714.343036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.343036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.143036 (E_RNA) where: Base-Base interactions energy: -396.186 where: short stacking energy: -154.237 Base-Backbone interact. energy: 4.523 local terms energy: -198.480194 where: bonds (distance) C4'-P energy: -39.102 bonds (distance) P-C4' energy: -46.548 flat angles C4'-P-C4' energy: -36.069 flat angles P-C4'-P energy: -34.163 tors. eta vs tors. theta energy: -42.599 Dist. restrs. and SS energy: -124.200 (S_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: 257 Temperature: 1.150000 Total energy: -705.306837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.306837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.106837 (E_RNA) where: Base-Base interactions energy: -392.745 where: short stacking energy: -150.041 Base-Backbone interact. energy: 5.379 local terms energy: -193.740790 where: bonds (distance) C4'-P energy: -38.435 bonds (distance) P-C4' energy: -47.918 flat angles C4'-P-C4' energy: -34.877 flat angles P-C4'-P energy: -33.108 tors. eta vs tors. theta energy: -39.402 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 257 Temperature: 1.200000 Total energy: -714.152973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.152973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.952973 (E_RNA) where: Base-Base interactions energy: -395.442 where: short stacking energy: -154.051 Base-Backbone interact. energy: 5.398 local terms energy: -199.908700 where: bonds (distance) C4'-P energy: -39.247 bonds (distance) P-C4' energy: -47.946 flat angles C4'-P-C4' energy: -36.629 flat angles P-C4'-P energy: -34.675 tors. eta vs tors. theta energy: -41.412 Dist. restrs. and SS energy: -124.200 (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: 257 Temperature: 1.250000 Total energy: -703.636509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.636509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.436509 (E_RNA) where: Base-Base interactions energy: -395.271 where: short stacking energy: -145.849 Base-Backbone interact. energy: 5.343 local terms energy: -189.508151 where: bonds (distance) C4'-P energy: -36.911 bonds (distance) P-C4' energy: -47.496 flat angles C4'-P-C4' energy: -32.551 flat angles P-C4'-P energy: -33.893 tors. eta vs tors. theta energy: -38.657 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 257 Temperature: 1.300000 Total energy: -695.459047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.459047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.259047 (E_RNA) where: Base-Base interactions energy: -382.055 where: short stacking energy: -145.139 Base-Backbone interact. energy: 5.325 local terms energy: -194.528913 where: bonds (distance) C4'-P energy: -39.938 bonds (distance) P-C4' energy: -47.943 flat angles C4'-P-C4' energy: -33.604 flat angles P-C4'-P energy: -34.750 tors. eta vs tors. theta energy: -38.294 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 257 Temperature: 1.350000 Total energy: -708.895770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.895770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.695770 (E_RNA) where: Base-Base interactions energy: -390.554 where: short stacking energy: -149.700 Base-Backbone interact. energy: 6.464 local terms energy: -200.605420 where: bonds (distance) C4'-P energy: -40.046 bonds (distance) P-C4' energy: -47.921 flat angles C4'-P-C4' energy: -35.271 flat angles P-C4'-P energy: -34.909 tors. eta vs tors. theta energy: -42.459 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 258 Temperature: 0.900000 Total energy: -722.836848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.836848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.636848 (E_RNA) where: Base-Base interactions energy: -405.246 where: short stacking energy: -150.290 Base-Backbone interact. energy: 5.255 local terms energy: -198.645680 where: bonds (distance) C4'-P energy: -39.619 bonds (distance) P-C4' energy: -48.176 flat angles C4'-P-C4' energy: -36.239 flat angles P-C4'-P energy: -33.162 tors. eta vs tors. theta energy: -41.451 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 258 Temperature: 0.950000 Total energy: -719.880548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.880548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.680548 (E_RNA) where: Base-Base interactions energy: -402.512 where: short stacking energy: -148.994 Base-Backbone interact. energy: 4.692 local terms energy: -197.860504 where: bonds (distance) C4'-P energy: -40.116 bonds (distance) P-C4' energy: -47.710 flat angles C4'-P-C4' energy: -36.861 flat angles P-C4'-P energy: -32.741 tors. eta vs tors. theta energy: -40.433 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 258 Temperature: 1.000000 Total energy: -707.686289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.686289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.486289 (E_RNA) where: Base-Base interactions energy: -391.320 where: short stacking energy: -147.798 Base-Backbone interact. energy: 5.438 local terms energy: -197.603863 where: bonds (distance) C4'-P energy: -40.179 bonds (distance) P-C4' energy: -46.980 flat angles C4'-P-C4' energy: -34.383 flat angles P-C4'-P energy: -32.685 tors. eta vs tors. theta energy: -43.376 Dist. restrs. and SS energy: -124.200 (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: 6 ===================================== Write number: 258 Temperature: 1.050000 Total energy: -706.249781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.249781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.049781 (E_RNA) where: Base-Base interactions energy: -394.108 where: short stacking energy: -149.877 Base-Backbone interact. energy: 5.455 local terms energy: -193.397164 where: bonds (distance) C4'-P energy: -40.116 bonds (distance) P-C4' energy: -47.918 flat angles C4'-P-C4' energy: -35.163 flat angles P-C4'-P energy: -28.633 tors. eta vs tors. theta energy: -41.566 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 258 Temperature: 1.100000 Total energy: -714.355628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.355628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.155628 (E_RNA) where: Base-Base interactions energy: -400.530 where: short stacking energy: -150.700 Base-Backbone interact. energy: 6.517 local terms energy: -196.142965 where: bonds (distance) C4'-P energy: -39.230 bonds (distance) P-C4' energy: -46.372 flat angles C4'-P-C4' energy: -34.135 flat angles P-C4'-P energy: -33.825 tors. eta vs tors. theta energy: -42.580 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 258 Temperature: 1.150000 Total energy: -703.232120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.232120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.032120 (E_RNA) where: Base-Base interactions energy: -389.673 where: short stacking energy: -147.812 Base-Backbone interact. energy: 5.307 local terms energy: -194.665994 where: bonds (distance) C4'-P energy: -39.425 bonds (distance) P-C4' energy: -47.943 flat angles C4'-P-C4' energy: -34.409 flat angles P-C4'-P energy: -32.720 tors. eta vs tors. theta energy: -40.169 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 258 Temperature: 1.200000 Total energy: -700.876244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.876244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.676244 (E_RNA) where: Base-Base interactions energy: -388.519 where: short stacking energy: -148.085 Base-Backbone interact. energy: 5.615 local terms energy: -193.772878 where: bonds (distance) C4'-P energy: -39.139 bonds (distance) P-C4' energy: -46.145 flat angles C4'-P-C4' energy: -36.220 flat angles P-C4'-P energy: -32.798 tors. eta vs tors. theta energy: -39.470 Dist. restrs. and SS energy: -124.200 (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: 258 Temperature: 1.250000 Total energy: -707.485326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.485326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.285326 (E_RNA) where: Base-Base interactions energy: -389.761 where: short stacking energy: -145.621 Base-Backbone interact. energy: 4.710 local terms energy: -198.234653 where: bonds (distance) C4'-P energy: -38.937 bonds (distance) P-C4' energy: -47.685 flat angles C4'-P-C4' energy: -35.987 flat angles P-C4'-P energy: -32.679 tors. eta vs tors. theta energy: -42.947 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 258 Temperature: 1.300000 Total energy: -701.915899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.915899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.715899 (E_RNA) where: Base-Base interactions energy: -388.218 where: short stacking energy: -148.474 Base-Backbone interact. energy: 5.408 local terms energy: -194.905997 where: bonds (distance) C4'-P energy: -39.363 bonds (distance) P-C4' energy: -47.452 flat angles C4'-P-C4' energy: -36.251 flat angles P-C4'-P energy: -31.784 tors. eta vs tors. theta energy: -40.056 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 258 Temperature: 1.350000 Total energy: -688.130025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.130025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.930025 (E_RNA) where: Base-Base interactions energy: -377.814 where: short stacking energy: -141.778 Base-Backbone interact. energy: 5.267 local terms energy: -191.382777 where: bonds (distance) C4'-P energy: -38.486 bonds (distance) P-C4' energy: -46.872 flat angles C4'-P-C4' energy: -35.675 flat angles P-C4'-P energy: -31.549 tors. eta vs tors. theta energy: -38.801 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 259 Temperature: 0.900000 Total energy: -721.496283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.496283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.296283 (E_RNA) where: Base-Base interactions energy: -401.957 where: short stacking energy: -147.464 Base-Backbone interact. energy: 4.306 local terms energy: -199.644696 where: bonds (distance) C4'-P energy: -39.814 bonds (distance) P-C4' energy: -47.496 flat angles C4'-P-C4' energy: -36.003 flat angles P-C4'-P energy: -34.755 tors. eta vs tors. theta energy: -41.577 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 259 Temperature: 0.950000 Total energy: -716.381938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.381938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.181938 (E_RNA) where: Base-Base interactions energy: -399.664 where: short stacking energy: -152.305 Base-Backbone interact. energy: 4.796 local terms energy: -197.314267 where: bonds (distance) C4'-P energy: -39.806 bonds (distance) P-C4' energy: -46.809 flat angles C4'-P-C4' energy: -35.469 flat angles P-C4'-P energy: -32.201 tors. eta vs tors. theta energy: -43.029 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 259 Temperature: 1.000000 Total energy: -714.722867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.722867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.522867 (E_RNA) where: Base-Base interactions energy: -398.341 where: short stacking energy: -154.019 Base-Backbone interact. energy: 5.309 local terms energy: -197.490816 where: bonds (distance) C4'-P energy: -39.201 bonds (distance) P-C4' energy: -45.956 flat angles C4'-P-C4' energy: -36.552 flat angles P-C4'-P energy: -33.348 tors. eta vs tors. theta energy: -42.433 Dist. restrs. and SS energy: -124.200 (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: 3 ===================================== Write number: 259 Temperature: 1.050000 Total energy: -711.195566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.195566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.995566 (E_RNA) where: Base-Base interactions energy: -396.524 where: short stacking energy: -154.549 Base-Backbone interact. energy: 5.376 local terms energy: -195.847782 where: bonds (distance) C4'-P energy: -37.380 bonds (distance) P-C4' energy: -47.943 flat angles C4'-P-C4' energy: -36.311 flat angles P-C4'-P energy: -32.264 tors. eta vs tors. theta energy: -41.950 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 259 Temperature: 1.100000 Total energy: -715.014365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.014365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.814365 (E_RNA) where: Base-Base interactions energy: -396.544 where: short stacking energy: -153.825 Base-Backbone interact. energy: 5.368 local terms energy: -199.638464 where: bonds (distance) C4'-P energy: -40.054 bonds (distance) P-C4' energy: -47.496 flat angles C4'-P-C4' energy: -36.262 flat angles P-C4'-P energy: -32.399 tors. eta vs tors. theta energy: -43.427 Dist. restrs. and SS energy: -124.200 (S_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: 259 Temperature: 1.150000 Total energy: -695.780838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.780838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.580838 (E_RNA) where: Base-Base interactions energy: -382.922 where: short stacking energy: -145.980 Base-Backbone interact. energy: 5.026 local terms energy: -193.684199 where: bonds (distance) C4'-P energy: -36.804 bonds (distance) P-C4' energy: -46.477 flat angles C4'-P-C4' energy: -37.100 flat angles P-C4'-P energy: -31.431 tors. eta vs tors. theta energy: -41.871 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 259 Temperature: 1.200000 Total energy: -708.338095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.338095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.138095 (E_RNA) where: Base-Base interactions energy: -393.260 where: short stacking energy: -152.086 Base-Backbone interact. energy: 5.429 local terms energy: -196.307306 where: bonds (distance) C4'-P energy: -38.788 bonds (distance) P-C4' energy: -47.002 flat angles C4'-P-C4' energy: -35.932 flat angles P-C4'-P energy: -31.838 tors. eta vs tors. theta energy: -42.747 Dist. restrs. and SS energy: -124.200 (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: 4 ===================================== Write number: 259 Temperature: 1.250000 Total energy: -706.509887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.509887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.309887 (E_RNA) where: Base-Base interactions energy: -394.081 where: short stacking energy: -144.671 Base-Backbone interact. energy: 5.406 local terms energy: -193.634831 where: bonds (distance) C4'-P energy: -39.351 bonds (distance) P-C4' energy: -47.259 flat angles C4'-P-C4' energy: -35.878 flat angles P-C4'-P energy: -31.202 tors. eta vs tors. theta energy: -39.944 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 259 Temperature: 1.300000 Total energy: -703.462341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.462341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.262341 (E_RNA) where: Base-Base interactions energy: -391.606 where: short stacking energy: -151.723 Base-Backbone interact. energy: 5.461 local terms energy: -193.117144 where: bonds (distance) C4'-P energy: -39.335 bonds (distance) P-C4' energy: -46.576 flat angles C4'-P-C4' energy: -32.437 flat angles P-C4'-P energy: -33.928 tors. eta vs tors. theta energy: -40.841 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 259 Temperature: 1.350000 Total energy: -698.048478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.048478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.848478 (E_RNA) where: Base-Base interactions energy: -388.869 where: short stacking energy: -152.489 Base-Backbone interact. energy: 5.280 local terms energy: -190.259632 where: bonds (distance) C4'-P energy: -38.758 bonds (distance) P-C4' energy: -46.185 flat angles C4'-P-C4' energy: -31.685 flat angles P-C4'-P energy: -33.879 tors. eta vs tors. theta energy: -39.753 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 260 Temperature: 0.900000 Total energy: -725.044019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.044019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.844019 (E_RNA) where: Base-Base interactions energy: -406.250 where: short stacking energy: -149.608 Base-Backbone interact. energy: 5.056 local terms energy: -199.649768 where: bonds (distance) C4'-P energy: -39.583 bonds (distance) P-C4' energy: -47.027 flat angles C4'-P-C4' energy: -36.076 flat angles P-C4'-P energy: -34.505 tors. eta vs tors. theta energy: -42.459 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 260 Temperature: 0.950000 Total energy: -717.140733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.140733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.940733 (E_RNA) where: Base-Base interactions energy: -400.107 where: short stacking energy: -155.085 Base-Backbone interact. energy: 5.318 local terms energy: -198.151375 where: bonds (distance) C4'-P energy: -39.637 bonds (distance) P-C4' energy: -47.710 flat angles C4'-P-C4' energy: -36.637 flat angles P-C4'-P energy: -31.626 tors. eta vs tors. theta energy: -42.542 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 260 Temperature: 1.000000 Total energy: -714.315475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.315475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.115475 (E_RNA) where: Base-Base interactions energy: -396.592 where: short stacking energy: -149.050 Base-Backbone interact. energy: 5.307 local terms energy: -198.830551 where: bonds (distance) C4'-P energy: -39.947 bonds (distance) P-C4' energy: -46.297 flat angles C4'-P-C4' energy: -37.005 flat angles P-C4'-P energy: -32.741 tors. eta vs tors. theta energy: -42.842 Dist. restrs. and SS energy: -124.200 (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: 3 ===================================== Write number: 260 Temperature: 1.050000 Total energy: -713.802695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.802695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.602695 (E_RNA) where: Base-Base interactions energy: -396.526 where: short stacking energy: -149.981 Base-Backbone interact. energy: 6.199 local terms energy: -199.275669 where: bonds (distance) C4'-P energy: -39.583 bonds (distance) P-C4' energy: -47.259 flat angles C4'-P-C4' energy: -37.062 flat angles P-C4'-P energy: -32.961 tors. eta vs tors. theta energy: -42.410 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 260 Temperature: 1.100000 Total energy: -706.254504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.254504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.054504 (E_RNA) where: Base-Base interactions energy: -396.361 where: short stacking energy: -147.775 Base-Backbone interact. energy: 5.013 local terms energy: -190.705576 where: bonds (distance) C4'-P energy: -37.736 bonds (distance) P-C4' energy: -46.372 flat angles C4'-P-C4' energy: -36.464 flat angles P-C4'-P energy: -31.325 tors. eta vs tors. theta energy: -38.808 Dist. restrs. and SS energy: -124.200 (S_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: 260 Temperature: 1.150000 Total energy: -709.681380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.681380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.481380 (E_RNA) where: Base-Base interactions energy: -394.625 where: short stacking energy: -148.871 Base-Backbone interact. energy: 5.232 local terms energy: -196.088576 where: bonds (distance) C4'-P energy: -38.721 bonds (distance) P-C4' energy: -47.428 flat angles C4'-P-C4' energy: -34.744 flat angles P-C4'-P energy: -32.475 tors. eta vs tors. theta energy: -42.720 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 260 Temperature: 1.200000 Total energy: -711.394182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.394182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.194182 (E_RNA) where: Base-Base interactions energy: -393.651 where: short stacking energy: -153.431 Base-Backbone interact. energy: 5.294 local terms energy: -198.837267 where: bonds (distance) C4'-P energy: -38.348 bonds (distance) P-C4' energy: -47.489 flat angles C4'-P-C4' energy: -35.949 flat angles P-C4'-P energy: -34.173 tors. eta vs tors. theta energy: -42.879 Dist. restrs. and SS energy: -124.200 (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: 2 ===================================== Write number: 260 Temperature: 1.250000 Total energy: -707.458115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.458115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.258115 (E_RNA) where: Base-Base interactions energy: -397.289 where: short stacking energy: -151.658 Base-Backbone interact. energy: 5.300 local terms energy: -191.269307 where: bonds (distance) C4'-P energy: -35.136 bonds (distance) P-C4' energy: -47.259 flat angles C4'-P-C4' energy: -36.341 flat angles P-C4'-P energy: -31.176 tors. eta vs tors. theta energy: -41.357 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 260 Temperature: 1.300000 Total energy: -704.802538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.802538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.602538 (E_RNA) where: Base-Base interactions energy: -389.761 where: short stacking energy: -145.888 Base-Backbone interact. energy: 4.689 local terms energy: -195.530254 where: bonds (distance) C4'-P energy: -40.170 bonds (distance) P-C4' energy: -47.943 flat angles C4'-P-C4' energy: -32.757 flat angles P-C4'-P energy: -33.400 tors. eta vs tors. theta energy: -41.260 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 260 Temperature: 1.350000 Total energy: -697.999772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.999772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.799772 (E_RNA) where: Base-Base interactions energy: -382.142 where: short stacking energy: -147.272 Base-Backbone interact. energy: 5.309 local terms energy: -196.966696 where: bonds (distance) C4'-P energy: -38.989 bonds (distance) P-C4' energy: -46.646 flat angles C4'-P-C4' energy: -35.068 flat angles P-C4'-P energy: -33.798 tors. eta vs tors. theta energy: -42.466 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 261 Temperature: 0.900000 Total energy: -723.821604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.821604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.621604 (E_RNA) where: Base-Base interactions energy: -404.725 where: short stacking energy: -149.294 Base-Backbone interact. energy: 4.664 local terms energy: -199.560016 where: bonds (distance) C4'-P energy: -39.815 bonds (distance) P-C4' energy: -47.921 flat angles C4'-P-C4' energy: -36.093 flat angles P-C4'-P energy: -33.672 tors. eta vs tors. theta energy: -42.059 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 261 Temperature: 0.950000 Total energy: -714.789715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.789715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.589715 (E_RNA) where: Base-Base interactions energy: -396.998 where: short stacking energy: -154.147 Base-Backbone interact. energy: 5.278 local terms energy: -198.869594 where: bonds (distance) C4'-P energy: -39.718 bonds (distance) P-C4' energy: -47.657 flat angles C4'-P-C4' energy: -36.769 flat angles P-C4'-P energy: -31.787 tors. eta vs tors. theta energy: -42.938 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 261 Temperature: 1.000000 Total energy: -717.582709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.582709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.382709 (E_RNA) where: Base-Base interactions energy: -398.886 where: short stacking energy: -157.015 Base-Backbone interact. energy: 4.501 local terms energy: -198.997278 where: bonds (distance) C4'-P energy: -39.893 bonds (distance) P-C4' energy: -47.710 flat angles C4'-P-C4' energy: -34.651 flat angles P-C4'-P energy: -33.369 tors. eta vs tors. theta energy: -43.375 Dist. restrs. and SS energy: -124.200 (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: 6 ===================================== Write number: 261 Temperature: 1.050000 Total energy: -711.298064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.298064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.098064 (E_RNA) where: Base-Base interactions energy: -398.799 where: short stacking energy: -152.157 Base-Backbone interact. energy: 5.218 local terms energy: -193.517023 where: bonds (distance) C4'-P energy: -37.628 bonds (distance) P-C4' energy: -47.925 flat angles C4'-P-C4' energy: -36.935 flat angles P-C4'-P energy: -28.562 tors. eta vs tors. theta energy: -42.467 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 261 Temperature: 1.100000 Total energy: -710.763019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.763019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.563019 (E_RNA) where: Base-Base interactions energy: -390.855 where: short stacking energy: -150.890 Base-Backbone interact. energy: 5.303 local terms energy: -201.011339 where: bonds (distance) C4'-P energy: -39.627 bonds (distance) P-C4' energy: -47.263 flat angles C4'-P-C4' energy: -36.191 flat angles P-C4'-P energy: -35.149 tors. eta vs tors. theta energy: -42.782 Dist. restrs. and SS energy: -124.200 (S_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: 261 Temperature: 1.150000 Total energy: -709.658802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.658802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.458802 (E_RNA) where: Base-Base interactions energy: -392.028 where: short stacking energy: -152.156 Base-Backbone interact. energy: 5.241 local terms energy: -198.671979 where: bonds (distance) C4'-P energy: -40.133 bonds (distance) P-C4' energy: -46.744 flat angles C4'-P-C4' energy: -36.520 flat angles P-C4'-P energy: -31.300 tors. eta vs tors. theta energy: -43.976 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 261 Temperature: 1.200000 Total energy: -705.933784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.933784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.733784 (E_RNA) where: Base-Base interactions energy: -391.952 where: short stacking energy: -150.296 Base-Backbone interact. energy: 5.393 local terms energy: -195.174594 where: bonds (distance) C4'-P energy: -39.645 bonds (distance) P-C4' energy: -47.256 flat angles C4'-P-C4' energy: -33.277 flat angles P-C4'-P energy: -31.477 tors. eta vs tors. theta energy: -43.519 Dist. restrs. and SS energy: -124.200 (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: 5 ===================================== Write number: 261 Temperature: 1.250000 Total energy: -708.644822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.644822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.444822 (E_RNA) where: Base-Base interactions energy: -393.649 where: short stacking energy: -148.369 Base-Backbone interact. energy: 5.368 local terms energy: -196.163267 where: bonds (distance) C4'-P energy: -40.224 bonds (distance) P-C4' energy: -47.943 flat angles C4'-P-C4' energy: -33.334 flat angles P-C4'-P energy: -31.928 tors. eta vs tors. theta energy: -42.734 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 261 Temperature: 1.300000 Total energy: -715.243871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.243871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.043871 (E_RNA) where: Base-Base interactions energy: -398.196 where: short stacking energy: -155.723 Base-Backbone interact. energy: 4.659 local terms energy: -197.507393 where: bonds (distance) C4'-P energy: -39.718 bonds (distance) P-C4' energy: -47.685 flat angles C4'-P-C4' energy: -35.879 flat angles P-C4'-P energy: -31.282 tors. eta vs tors. theta energy: -42.942 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 261 Temperature: 1.350000 Total energy: -691.512850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.512850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.312850 (E_RNA) where: Base-Base interactions energy: -380.534 where: short stacking energy: -145.089 Base-Backbone interact. energy: 5.709 local terms energy: -192.486928 where: bonds (distance) C4'-P energy: -38.067 bonds (distance) P-C4' energy: -48.182 flat angles C4'-P-C4' energy: -35.403 flat angles P-C4'-P energy: -31.423 tors. eta vs tors. theta energy: -39.412 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 262 Temperature: 0.900000 Total energy: -723.153305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.153305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.953305 (E_RNA) where: Base-Base interactions energy: -406.979 where: short stacking energy: -148.213 Base-Backbone interact. energy: 5.227 local terms energy: -197.201124 where: bonds (distance) C4'-P energy: -38.826 bonds (distance) P-C4' energy: -47.685 flat angles C4'-P-C4' energy: -35.345 flat angles P-C4'-P energy: -34.087 tors. eta vs tors. theta energy: -41.258 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 262 Temperature: 0.950000 Total energy: -716.198642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.198642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.998642 (E_RNA) where: Base-Base interactions energy: -396.249 where: short stacking energy: -155.133 Base-Backbone interact. energy: 4.025 local terms energy: -199.774732 where: bonds (distance) C4'-P energy: -39.131 bonds (distance) P-C4' energy: -47.918 flat angles C4'-P-C4' energy: -36.829 flat angles P-C4'-P energy: -33.799 tors. eta vs tors. theta energy: -42.098 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 262 Temperature: 1.000000 Total energy: -715.417876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.417876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.217876 (E_RNA) where: Base-Base interactions energy: -401.154 where: short stacking energy: -147.725 Base-Backbone interact. energy: 5.005 local terms energy: -195.068879 where: bonds (distance) C4'-P energy: -38.804 bonds (distance) P-C4' energy: -47.946 flat angles C4'-P-C4' energy: -35.896 flat angles P-C4'-P energy: -28.527 tors. eta vs tors. theta energy: -43.895 Dist. restrs. and SS energy: -124.200 (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: 9 ===================================== Write number: 262 Temperature: 1.050000 Total energy: -709.573687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.573687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.373687 (E_RNA) where: Base-Base interactions energy: -393.935 where: short stacking energy: -152.638 Base-Backbone interact. energy: 5.340 local terms energy: -196.779092 where: bonds (distance) C4'-P energy: -39.529 bonds (distance) P-C4' energy: -47.713 flat angles C4'-P-C4' energy: -36.253 flat angles P-C4'-P energy: -32.790 tors. eta vs tors. theta energy: -40.494 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 262 Temperature: 1.100000 Total energy: -713.126528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.126528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.926528 (E_RNA) where: Base-Base interactions energy: -400.617 where: short stacking energy: -153.444 Base-Backbone interact. energy: 5.440 local terms energy: -193.749661 where: bonds (distance) C4'-P energy: -39.201 bonds (distance) P-C4' energy: -47.918 flat angles C4'-P-C4' energy: -36.728 flat angles P-C4'-P energy: -27.917 tors. eta vs tors. theta energy: -41.986 Dist. restrs. and SS energy: -124.200 (S_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: 262 Temperature: 1.150000 Total energy: -708.516703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.516703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.316703 (E_RNA) where: Base-Base interactions energy: -396.307 where: short stacking energy: -145.877 Base-Backbone interact. energy: 5.244 local terms energy: -193.253774 where: bonds (distance) C4'-P energy: -38.444 bonds (distance) P-C4' energy: -44.903 flat angles C4'-P-C4' energy: -34.558 flat angles P-C4'-P energy: -33.417 tors. eta vs tors. theta energy: -41.932 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 262 Temperature: 1.200000 Total energy: -703.105344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.105344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.905344 (E_RNA) where: Base-Base interactions energy: -393.604 where: short stacking energy: -143.238 Base-Backbone interact. energy: 5.891 local terms energy: -191.192195 where: bonds (distance) C4'-P energy: -40.117 bonds (distance) P-C4' energy: -46.124 flat angles C4'-P-C4' energy: -31.988 flat angles P-C4'-P energy: -31.555 tors. eta vs tors. theta energy: -41.409 Dist. restrs. and SS energy: -124.200 (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: 4 ===================================== Write number: 262 Temperature: 1.250000 Total energy: -706.008980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.008980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.808980 (E_RNA) where: Base-Base interactions energy: -391.862 where: short stacking energy: -143.945 Base-Backbone interact. energy: 4.991 local terms energy: -194.937330 where: bonds (distance) C4'-P energy: -39.885 bonds (distance) P-C4' energy: -47.238 flat angles C4'-P-C4' energy: -35.697 flat angles P-C4'-P energy: -30.461 tors. eta vs tors. theta energy: -41.656 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 262 Temperature: 1.300000 Total energy: -699.022537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.022537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.822537 (E_RNA) where: Base-Base interactions energy: -390.261 where: short stacking energy: -143.588 Base-Backbone interact. energy: 6.944 local terms energy: -191.505906 where: bonds (distance) C4'-P energy: -39.209 bonds (distance) P-C4' energy: -47.499 flat angles C4'-P-C4' energy: -33.526 flat angles P-C4'-P energy: -33.002 tors. eta vs tors. theta energy: -38.270 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 262 Temperature: 1.350000 Total energy: -712.967761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.967761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.767761 (E_RNA) where: Base-Base interactions energy: -398.627 where: short stacking energy: -148.633 Base-Backbone interact. energy: 5.051 local terms energy: -195.191481 where: bonds (distance) C4'-P energy: -39.599 bonds (distance) P-C4' energy: -46.293 flat angles C4'-P-C4' energy: -35.163 flat angles P-C4'-P energy: -33.612 tors. eta vs tors. theta energy: -40.524 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 263 Temperature: 0.900000 Total energy: -722.855268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.855268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.655268 (E_RNA) where: Base-Base interactions energy: -404.742 where: short stacking energy: -149.301 Base-Backbone interact. energy: 5.295 local terms energy: -199.208224 where: bonds (distance) C4'-P energy: -40.340 bonds (distance) P-C4' energy: -47.946 flat angles C4'-P-C4' energy: -35.474 flat angles P-C4'-P energy: -33.665 tors. eta vs tors. theta energy: -41.783 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 263 Temperature: 0.950000 Total energy: -712.834417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.834417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.634417 (E_RNA) where: Base-Base interactions energy: -396.043 where: short stacking energy: -155.479 Base-Backbone interact. energy: 5.411 local terms energy: -198.002781 where: bonds (distance) C4'-P energy: -38.925 bonds (distance) P-C4' energy: -47.256 flat angles C4'-P-C4' energy: -36.015 flat angles P-C4'-P energy: -32.682 tors. eta vs tors. theta energy: -43.125 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 263 Temperature: 1.000000 Total energy: -716.699271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.699271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.499271 (E_RNA) where: Base-Base interactions energy: -398.979 where: short stacking energy: -154.630 Base-Backbone interact. energy: 5.306 local terms energy: -198.826024 where: bonds (distance) C4'-P energy: -39.483 bonds (distance) P-C4' energy: -46.456 flat angles C4'-P-C4' energy: -35.210 flat angles P-C4'-P energy: -34.506 tors. eta vs tors. theta energy: -43.171 Dist. restrs. and SS energy: -124.200 (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: 3 ===================================== Write number: 263 Temperature: 1.050000 Total energy: -712.102251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.102251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.902251 (E_RNA) where: Base-Base interactions energy: -397.028 where: short stacking energy: -153.939 Base-Backbone interact. energy: 5.411 local terms energy: -196.285483 where: bonds (distance) C4'-P energy: -37.602 bonds (distance) P-C4' energy: -46.962 flat angles C4'-P-C4' energy: -33.003 flat angles P-C4'-P energy: -34.009 tors. eta vs tors. theta energy: -44.709 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 263 Temperature: 1.100000 Total energy: -710.052670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.052670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.852670 (E_RNA) where: Base-Base interactions energy: -395.735 where: short stacking energy: -152.957 Base-Backbone interact. energy: 5.442 local terms energy: -195.559294 where: bonds (distance) C4'-P energy: -37.542 bonds (distance) P-C4' energy: -47.918 flat angles C4'-P-C4' energy: -34.837 flat angles P-C4'-P energy: -30.548 tors. eta vs tors. theta energy: -44.715 Dist. restrs. and SS energy: -124.200 (S_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: 263 Temperature: 1.150000 Total energy: -711.684272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.684272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.484272 (E_RNA) where: Base-Base interactions energy: -395.826 where: short stacking energy: -145.891 Base-Backbone interact. energy: 5.764 local terms energy: -197.423053 where: bonds (distance) C4'-P energy: -39.317 bonds (distance) P-C4' energy: -47.915 flat angles C4'-P-C4' energy: -33.154 flat angles P-C4'-P energy: -33.081 tors. eta vs tors. theta energy: -43.957 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 263 Temperature: 1.200000 Total energy: -712.071441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.071441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.871441 (E_RNA) where: Base-Base interactions energy: -393.362 where: short stacking energy: -142.877 Base-Backbone interact. energy: 5.277 local terms energy: -199.786605 where: bonds (distance) C4'-P energy: -39.814 bonds (distance) P-C4' energy: -47.238 flat angles C4'-P-C4' energy: -36.512 flat angles P-C4'-P energy: -34.122 tors. eta vs tors. theta energy: -42.100 Dist. restrs. and SS energy: -124.200 (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: 263 Temperature: 1.250000 Total energy: -707.185295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.185295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.985295 (E_RNA) where: Base-Base interactions energy: -391.095 where: short stacking energy: -147.442 Base-Backbone interact. energy: 5.220 local terms energy: -197.110013 where: bonds (distance) C4'-P energy: -39.209 bonds (distance) P-C4' energy: -48.186 flat angles C4'-P-C4' energy: -36.739 flat angles P-C4'-P energy: -30.974 tors. eta vs tors. theta energy: -42.002 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 263 Temperature: 1.300000 Total energy: -710.289011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.289011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.089011 (E_RNA) where: Base-Base interactions energy: -393.175 where: short stacking energy: -150.505 Base-Backbone interact. energy: 5.347 local terms energy: -198.261480 where: bonds (distance) C4'-P energy: -39.363 bonds (distance) P-C4' energy: -47.002 flat angles C4'-P-C4' energy: -35.461 flat angles P-C4'-P energy: -33.656 tors. eta vs tors. theta energy: -42.780 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 263 Temperature: 1.350000 Total energy: -701.738792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.738792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.538792 (E_RNA) where: Base-Base interactions energy: -383.641 where: short stacking energy: -144.977 Base-Backbone interact. energy: 4.886 local terms energy: -198.783578 where: bonds (distance) C4'-P energy: -38.580 bonds (distance) P-C4' energy: -47.943 flat angles C4'-P-C4' energy: -36.409 flat angles P-C4'-P energy: -34.552 tors. eta vs tors. theta energy: -41.299 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 264 Temperature: 0.900000 Total energy: -723.147868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.147868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.947868 (E_RNA) where: Base-Base interactions energy: -404.632 where: short stacking energy: -148.399 Base-Backbone interact. energy: 5.284 local terms energy: -199.600429 where: bonds (distance) C4'-P energy: -40.348 bonds (distance) P-C4' energy: -47.710 flat angles C4'-P-C4' energy: -34.915 flat angles P-C4'-P energy: -34.498 tors. eta vs tors. theta energy: -42.129 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 264 Temperature: 0.950000 Total energy: -717.854104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.854104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.654104 (E_RNA) where: Base-Base interactions energy: -398.317 where: short stacking energy: -154.362 Base-Backbone interact. energy: 4.823 local terms energy: -200.160206 where: bonds (distance) C4'-P energy: -40.100 bonds (distance) P-C4' energy: -47.710 flat angles C4'-P-C4' energy: -36.555 flat angles P-C4'-P energy: -33.366 tors. eta vs tors. theta energy: -42.428 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 264 Temperature: 1.000000 Total energy: -719.306499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.306499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.106499 (E_RNA) where: Base-Base interactions energy: -397.122 where: short stacking energy: -154.155 Base-Backbone interact. energy: 2.866 local terms energy: -200.850620 where: bonds (distance) C4'-P energy: -40.373 bonds (distance) P-C4' energy: -47.492 flat angles C4'-P-C4' energy: -35.628 flat angles P-C4'-P energy: -34.250 tors. eta vs tors. theta energy: -43.108 Dist. restrs. and SS energy: -124.200 (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: 3 ===================================== Write number: 264 Temperature: 1.050000 Total energy: -710.105428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.105428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.905428 (E_RNA) where: Base-Base interactions energy: -394.974 where: short stacking energy: -148.993 Base-Backbone interact. energy: 4.739 local terms energy: -195.669748 where: bonds (distance) C4'-P energy: -39.938 bonds (distance) P-C4' energy: -46.120 flat angles C4'-P-C4' energy: -34.143 flat angles P-C4'-P energy: -32.853 tors. eta vs tors. theta energy: -42.615 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 264 Temperature: 1.100000 Total energy: -716.588993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.588993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.388993 (E_RNA) where: Base-Base interactions energy: -404.548 where: short stacking energy: -145.073 Base-Backbone interact. energy: 5.795 local terms energy: -193.636343 where: bonds (distance) C4'-P energy: -38.990 bonds (distance) P-C4' energy: -47.231 flat angles C4'-P-C4' energy: -33.705 flat angles P-C4'-P energy: -33.231 tors. eta vs tors. theta energy: -40.479 Dist. restrs. and SS energy: -124.200 (S_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: 264 Temperature: 1.150000 Total energy: -714.304613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.304613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.104613 (E_RNA) where: Base-Base interactions energy: -400.565 where: short stacking energy: -156.267 Base-Backbone interact. energy: 5.465 local terms energy: -195.004541 where: bonds (distance) C4'-P energy: -38.634 bonds (distance) P-C4' energy: -48.182 flat angles C4'-P-C4' energy: -36.300 flat angles P-C4'-P energy: -28.666 tors. eta vs tors. theta energy: -43.221 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 264 Temperature: 1.200000 Total energy: -707.444021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.444021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.244021 (E_RNA) where: Base-Base interactions energy: -388.768 where: short stacking energy: -143.708 Base-Backbone interact. energy: 5.540 local terms energy: -200.016141 where: bonds (distance) C4'-P energy: -39.139 bonds (distance) P-C4' energy: -47.685 flat angles C4'-P-C4' energy: -35.007 flat angles P-C4'-P energy: -33.128 tors. eta vs tors. theta energy: -45.056 Dist. restrs. and SS energy: -124.200 (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: 264 Temperature: 1.250000 Total energy: -706.789601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.789601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.589601 (E_RNA) where: Base-Base interactions energy: -388.761 where: short stacking energy: -143.479 Base-Backbone interact. energy: 5.395 local terms energy: -199.223541 where: bonds (distance) C4'-P energy: -40.340 bonds (distance) P-C4' energy: -47.921 flat angles C4'-P-C4' energy: -35.751 flat angles P-C4'-P energy: -33.773 tors. eta vs tors. theta energy: -41.439 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 264 Temperature: 1.300000 Total energy: -706.306410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.306410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.106410 (E_RNA) where: Base-Base interactions energy: -390.671 where: short stacking energy: -145.425 Base-Backbone interact. energy: 5.089 local terms energy: -196.524647 where: bonds (distance) C4'-P energy: -37.683 bonds (distance) P-C4' energy: -47.259 flat angles C4'-P-C4' energy: -36.184 flat angles P-C4'-P energy: -32.605 tors. eta vs tors. theta energy: -42.793 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 264 Temperature: 1.350000 Total energy: -703.273770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.273770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.073770 (E_RNA) where: Base-Base interactions energy: -385.551 where: short stacking energy: -144.946 Base-Backbone interact. energy: 5.193 local terms energy: -198.715557 where: bonds (distance) C4'-P energy: -39.761 bonds (distance) P-C4' energy: -48.182 flat angles C4'-P-C4' energy: -36.137 flat angles P-C4'-P energy: -32.600 tors. eta vs tors. theta energy: -42.035 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 265 Temperature: 0.900000 Total energy: -725.616130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.616130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.416130 (E_RNA) where: Base-Base interactions energy: -408.165 where: short stacking energy: -149.986 Base-Backbone interact. energy: 5.315 local terms energy: -198.566658 where: bonds (distance) C4'-P energy: -40.046 bonds (distance) P-C4' energy: -47.950 flat angles C4'-P-C4' energy: -36.279 flat angles P-C4'-P energy: -34.214 tors. eta vs tors. theta energy: -40.079 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 265 Temperature: 0.950000 Total energy: -716.310608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.310608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.110608 (E_RNA) where: Base-Base interactions energy: -400.023 where: short stacking energy: -155.353 Base-Backbone interact. energy: 4.924 local terms energy: -197.012141 where: bonds (distance) C4'-P energy: -39.834 bonds (distance) P-C4' energy: -47.259 flat angles C4'-P-C4' energy: -35.452 flat angles P-C4'-P energy: -32.657 tors. eta vs tors. theta energy: -41.809 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 265 Temperature: 1.000000 Total energy: -716.679675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.679675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.479675 (E_RNA) where: Base-Base interactions energy: -394.834 where: short stacking energy: -155.482 Base-Backbone interact. energy: 3.382 local terms energy: -201.027330 where: bonds (distance) C4'-P energy: -39.947 bonds (distance) P-C4' energy: -47.710 flat angles C4'-P-C4' energy: -36.353 flat angles P-C4'-P energy: -34.494 tors. eta vs tors. theta energy: -42.524 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 265 Temperature: 1.050000 Total energy: -718.890827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.890827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.690827 (E_RNA) where: Base-Base interactions energy: -400.088 where: short stacking energy: -148.730 Base-Backbone interact. energy: 4.961 local terms energy: -199.563869 where: bonds (distance) C4'-P energy: -40.464 bonds (distance) P-C4' energy: -47.027 flat angles C4'-P-C4' energy: -36.596 flat angles P-C4'-P energy: -34.588 tors. eta vs tors. theta energy: -40.890 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 265 Temperature: 1.100000 Total energy: -713.585661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.585661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.385661 (E_RNA) where: Base-Base interactions energy: -396.261 where: short stacking energy: -152.122 Base-Backbone interact. energy: 5.413 local terms energy: -198.537652 where: bonds (distance) C4'-P energy: -39.102 bonds (distance) P-C4' energy: -47.005 flat angles C4'-P-C4' energy: -33.868 flat angles P-C4'-P energy: -33.758 tors. eta vs tors. theta energy: -44.805 Dist. restrs. and SS energy: -124.200 (S_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: 265 Temperature: 1.150000 Total energy: -708.841975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.841975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.641975 (E_RNA) where: Base-Base interactions energy: -388.612 where: short stacking energy: -149.402 Base-Backbone interact. energy: 5.205 local terms energy: -201.235030 where: bonds (distance) C4'-P energy: -40.464 bonds (distance) P-C4' energy: -47.921 flat angles C4'-P-C4' energy: -35.439 flat angles P-C4'-P energy: -34.449 tors. eta vs tors. theta energy: -42.962 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 265 Temperature: 1.200000 Total energy: -703.938398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.938398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.738398 (E_RNA) where: Base-Base interactions energy: -384.432 where: short stacking energy: -145.766 Base-Backbone interact. energy: 5.296 local terms energy: -200.602168 where: bonds (distance) C4'-P energy: -40.124 bonds (distance) P-C4' energy: -47.256 flat angles C4'-P-C4' energy: -36.762 flat angles P-C4'-P energy: -34.492 tors. eta vs tors. theta energy: -41.967 Dist. restrs. and SS energy: -124.200 (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: 2 ===================================== Write number: 265 Temperature: 1.250000 Total energy: -701.051045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.051045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.851045 (E_RNA) where: Base-Base interactions energy: -389.413 where: short stacking energy: -153.582 Base-Backbone interact. energy: 5.408 local terms energy: -192.846185 where: bonds (distance) C4'-P energy: -38.311 bonds (distance) P-C4' energy: -45.899 flat angles C4'-P-C4' energy: -36.181 flat angles P-C4'-P energy: -31.307 tors. eta vs tors. theta energy: -41.147 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 265 Temperature: 1.300000 Total energy: -702.531923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.531923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.331923 (E_RNA) where: Base-Base interactions energy: -388.896 where: short stacking energy: -145.087 Base-Backbone interact. energy: 4.890 local terms energy: -194.325610 where: bonds (distance) C4'-P energy: -37.173 bonds (distance) P-C4' energy: -46.790 flat angles C4'-P-C4' energy: -35.706 flat angles P-C4'-P energy: -34.081 tors. eta vs tors. theta energy: -40.575 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 265 Temperature: 1.350000 Total energy: -710.124864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.124864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.924864 (E_RNA) where: Base-Base interactions energy: -396.236 where: short stacking energy: -152.254 Base-Backbone interact. energy: 5.266 local terms energy: -194.955215 where: bonds (distance) C4'-P energy: -36.378 bonds (distance) P-C4' energy: -47.403 flat angles C4'-P-C4' energy: -35.157 flat angles P-C4'-P energy: -33.009 tors. eta vs tors. theta energy: -43.008 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 266 Temperature: 0.900000 Total energy: -715.032540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.032540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.832540 (E_RNA) where: Base-Base interactions energy: -399.466 where: short stacking energy: -152.689 Base-Backbone interact. energy: 2.576 local terms energy: -193.943017 where: bonds (distance) C4'-P energy: -38.332 bonds (distance) P-C4' energy: -47.946 flat angles C4'-P-C4' energy: -33.160 flat angles P-C4'-P energy: -32.641 tors. eta vs tors. theta energy: -41.864 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 266 Temperature: 0.950000 Total energy: -720.908022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.908022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.708022 (E_RNA) where: Base-Base interactions energy: -406.657 where: short stacking energy: -145.423 Base-Backbone interact. energy: 5.219 local terms energy: -195.269635 where: bonds (distance) C4'-P energy: -39.583 bonds (distance) P-C4' energy: -46.934 flat angles C4'-P-C4' energy: -35.909 flat angles P-C4'-P energy: -32.078 tors. eta vs tors. theta energy: -40.765 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 266 Temperature: 1.000000 Total energy: -715.238992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.238992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.038992 (E_RNA) where: Base-Base interactions energy: -397.140 where: short stacking energy: -152.825 Base-Backbone interact. energy: 5.296 local terms energy: -199.195689 where: bonds (distance) C4'-P energy: -38.730 bonds (distance) P-C4' energy: -47.263 flat angles C4'-P-C4' energy: -35.985 flat angles P-C4'-P energy: -34.474 tors. eta vs tors. theta energy: -42.744 Dist. restrs. and SS energy: -124.200 (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: 6 ===================================== Write number: 266 Temperature: 1.050000 Total energy: -715.093024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.093024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.893024 (E_RNA) where: Base-Base interactions energy: -397.859 where: short stacking energy: -152.660 Base-Backbone interact. energy: 5.345 local terms energy: -198.378705 where: bonds (distance) C4'-P energy: -40.170 bonds (distance) P-C4' energy: -48.172 flat angles C4'-P-C4' energy: -35.139 flat angles P-C4'-P energy: -32.178 tors. eta vs tors. theta energy: -42.719 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 266 Temperature: 1.100000 Total energy: -710.129569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.129569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.929569 (E_RNA) where: Base-Base interactions energy: -397.540 where: short stacking energy: -149.891 Base-Backbone interact. energy: 5.359 local terms energy: -193.749438 where: bonds (distance) C4'-P energy: -38.374 bonds (distance) P-C4' energy: -46.636 flat angles C4'-P-C4' energy: -35.213 flat angles P-C4'-P energy: -29.211 tors. eta vs tors. theta energy: -44.316 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 266 Temperature: 1.150000 Total energy: -713.856246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.856246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.656246 (E_RNA) where: Base-Base interactions energy: -397.057 where: short stacking energy: -144.131 Base-Backbone interact. energy: 4.771 local terms energy: -197.369913 where: bonds (distance) C4'-P energy: -40.340 bonds (distance) P-C4' energy: -45.863 flat angles C4'-P-C4' energy: -35.616 flat angles P-C4'-P energy: -31.063 tors. eta vs tors. theta energy: -44.489 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 266 Temperature: 1.200000 Total energy: -705.478155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.478155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.278155 (E_RNA) where: Base-Base interactions energy: -394.909 where: short stacking energy: -151.110 Base-Backbone interact. energy: 5.412 local terms energy: -191.781540 where: bonds (distance) C4'-P energy: -36.962 bonds (distance) P-C4' energy: -47.139 flat angles C4'-P-C4' energy: -36.478 flat angles P-C4'-P energy: -30.421 tors. eta vs tors. theta energy: -40.781 Dist. restrs. and SS energy: -124.200 (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: 9 ===================================== Write number: 266 Temperature: 1.250000 Total energy: -709.960073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.960073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.760073 (E_RNA) where: Base-Base interactions energy: -396.756 where: short stacking energy: -152.922 Base-Backbone interact. energy: 5.825 local terms energy: -194.828600 where: bonds (distance) C4'-P energy: -39.876 bonds (distance) P-C4' energy: -46.572 flat angles C4'-P-C4' energy: -35.871 flat angles P-C4'-P energy: -29.689 tors. eta vs tors. theta energy: -42.820 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 266 Temperature: 1.300000 Total energy: -701.468539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.468539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.268539 (E_RNA) where: Base-Base interactions energy: -393.144 where: short stacking energy: -151.474 Base-Backbone interact. energy: 5.299 local terms energy: -189.424382 where: bonds (distance) C4'-P energy: -39.193 bonds (distance) P-C4' energy: -47.235 flat angles C4'-P-C4' energy: -28.809 flat angles P-C4'-P energy: -31.889 tors. eta vs tors. theta energy: -42.298 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 266 Temperature: 1.350000 Total energy: -702.418855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.418855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.218855 (E_RNA) where: Base-Base interactions energy: -391.748 where: short stacking energy: -139.646 Base-Backbone interact. energy: 5.291 local terms energy: -191.761175 where: bonds (distance) C4'-P energy: -40.348 bonds (distance) P-C4' energy: -47.943 flat angles C4'-P-C4' energy: -34.811 flat angles P-C4'-P energy: -31.562 tors. eta vs tors. theta energy: -37.097 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 267 Temperature: 0.900000 Total energy: -710.298506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.298506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.098506 (E_RNA) where: Base-Base interactions energy: -392.955 where: short stacking energy: -151.288 Base-Backbone interact. energy: 4.810 local terms energy: -197.953232 where: bonds (distance) C4'-P energy: -39.487 bonds (distance) P-C4' energy: -47.685 flat angles C4'-P-C4' energy: -36.023 flat angles P-C4'-P energy: -31.452 tors. eta vs tors. theta energy: -43.307 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 267 Temperature: 0.950000 Total energy: -714.276226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.276226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.076226 (E_RNA) where: Base-Base interactions energy: -397.057 where: short stacking energy: -149.734 Base-Backbone interact. energy: 4.976 local terms energy: -197.995804 where: bonds (distance) C4'-P energy: -38.626 bonds (distance) P-C4' energy: -47.492 flat angles C4'-P-C4' energy: -33.700 flat angles P-C4'-P energy: -34.339 tors. eta vs tors. theta energy: -43.839 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 267 Temperature: 1.000000 Total energy: -723.015526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.015526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.815526 (E_RNA) where: Base-Base interactions energy: -405.726 where: short stacking energy: -148.440 Base-Backbone interact. energy: 5.239 local terms energy: -198.329037 where: bonds (distance) C4'-P energy: -39.467 bonds (distance) P-C4' energy: -47.030 flat angles C4'-P-C4' energy: -36.831 flat angles P-C4'-P energy: -32.482 tors. eta vs tors. theta energy: -42.519 Dist. restrs. and SS energy: -124.200 (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: 6 ===================================== Write number: 267 Temperature: 1.050000 Total energy: -709.464412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.464412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.264412 (E_RNA) where: Base-Base interactions energy: -395.330 where: short stacking energy: -150.848 Base-Backbone interact. energy: 5.282 local terms energy: -195.216712 where: bonds (distance) C4'-P energy: -39.938 bonds (distance) P-C4' energy: -47.950 flat angles C4'-P-C4' energy: -35.009 flat angles P-C4'-P energy: -31.619 tors. eta vs tors. theta energy: -40.701 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 267 Temperature: 1.100000 Total energy: -708.307692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.307692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.107692 (E_RNA) where: Base-Base interactions energy: -394.251 where: short stacking energy: -148.271 Base-Backbone interact. energy: 6.823 local terms energy: -196.679768 where: bonds (distance) C4'-P energy: -38.684 bonds (distance) P-C4' energy: -47.682 flat angles C4'-P-C4' energy: -36.091 flat angles P-C4'-P energy: -33.540 tors. eta vs tors. theta energy: -40.683 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 267 Temperature: 1.150000 Total energy: -710.440125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.440125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.240125 (E_RNA) where: Base-Base interactions energy: -394.915 where: short stacking energy: -146.806 Base-Backbone interact. energy: 5.272 local terms energy: -196.597313 where: bonds (distance) C4'-P energy: -38.117 bonds (distance) P-C4' energy: -47.915 flat angles C4'-P-C4' energy: -35.953 flat angles P-C4'-P energy: -33.458 tors. eta vs tors. theta energy: -41.155 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 267 Temperature: 1.200000 Total energy: -701.416165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.416165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.216165 (E_RNA) where: Base-Base interactions energy: -389.559 where: short stacking energy: -144.571 Base-Backbone interact. energy: 4.645 local terms energy: -192.302756 where: bonds (distance) C4'-P energy: -39.031 bonds (distance) P-C4' energy: -47.915 flat angles C4'-P-C4' energy: -33.111 flat angles P-C4'-P energy: -30.687 tors. eta vs tors. theta energy: -41.559 Dist. restrs. and SS energy: -124.200 (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: 4 ===================================== Write number: 267 Temperature: 1.250000 Total energy: -707.725441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.725441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.525441 (E_RNA) where: Base-Base interactions energy: -392.278 where: short stacking energy: -144.965 Base-Backbone interact. energy: 5.294 local terms energy: -196.540830 where: bonds (distance) C4'-P energy: -40.133 bonds (distance) P-C4' energy: -45.924 flat angles C4'-P-C4' energy: -35.771 flat angles P-C4'-P energy: -33.964 tors. eta vs tors. theta energy: -40.748 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 267 Temperature: 1.300000 Total energy: -706.817541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.817541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.617541 (E_RNA) where: Base-Base interactions energy: -393.020 where: short stacking energy: -151.274 Base-Backbone interact. energy: 3.786 local terms energy: -193.383337 where: bonds (distance) C4'-P energy: -38.697 bonds (distance) P-C4' energy: -47.943 flat angles C4'-P-C4' energy: -33.979 flat angles P-C4'-P energy: -30.464 tors. eta vs tors. theta energy: -42.301 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 267 Temperature: 1.350000 Total energy: -698.616639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.616639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.416639 (E_RNA) where: Base-Base interactions energy: -388.090 where: short stacking energy: -147.822 Base-Backbone interact. energy: 4.728 local terms energy: -191.054310 where: bonds (distance) C4'-P energy: -34.983 bonds (distance) P-C4' energy: -45.624 flat angles C4'-P-C4' energy: -35.375 flat angles P-C4'-P energy: -32.305 tors. eta vs tors. theta energy: -42.767 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 268 Temperature: 0.900000 Total energy: -711.113894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.113894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.913894 (E_RNA) where: Base-Base interactions energy: -394.896 where: short stacking energy: -151.025 Base-Backbone interact. energy: 5.790 local terms energy: -197.807857 where: bonds (distance) C4'-P energy: -39.761 bonds (distance) P-C4' energy: -46.576 flat angles C4'-P-C4' energy: -36.723 flat angles P-C4'-P energy: -31.864 tors. eta vs tors. theta energy: -42.885 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 268 Temperature: 0.950000 Total energy: -706.229232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.229232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.029232 (E_RNA) where: Base-Base interactions energy: -390.244 where: short stacking energy: -152.178 Base-Backbone interact. energy: 5.165 local terms energy: -196.950791 where: bonds (distance) C4'-P energy: -38.904 bonds (distance) P-C4' energy: -47.685 flat angles C4'-P-C4' energy: -36.236 flat angles P-C4'-P energy: -32.261 tors. eta vs tors. theta energy: -41.866 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 268 Temperature: 1.000000 Total energy: -722.675118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.675118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.475118 (E_RNA) where: Base-Base interactions energy: -407.945 where: short stacking energy: -148.938 Base-Backbone interact. energy: 5.016 local terms energy: -195.546570 where: bonds (distance) C4'-P energy: -39.123 bonds (distance) P-C4' energy: -47.428 flat angles C4'-P-C4' energy: -35.610 flat angles P-C4'-P energy: -32.154 tors. eta vs tors. theta energy: -41.232 Dist. restrs. and SS energy: -124.200 (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: 6 ===================================== Write number: 268 Temperature: 1.050000 Total energy: -711.675925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.675925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.475925 (E_RNA) where: Base-Base interactions energy: -395.265 where: short stacking energy: -153.063 Base-Backbone interact. energy: 5.440 local terms energy: -197.651421 where: bonds (distance) C4'-P energy: -39.263 bonds (distance) P-C4' energy: -47.142 flat angles C4'-P-C4' energy: -32.687 flat angles P-C4'-P energy: -33.906 tors. eta vs tors. theta energy: -44.653 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 268 Temperature: 1.100000 Total energy: -710.671332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.671332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.471332 (E_RNA) where: Base-Base interactions energy: -398.484 where: short stacking energy: -145.145 Base-Backbone interact. energy: 5.178 local terms energy: -193.165124 where: bonds (distance) C4'-P energy: -38.974 bonds (distance) P-C4' energy: -45.899 flat angles C4'-P-C4' energy: -35.443 flat angles P-C4'-P energy: -33.709 tors. eta vs tors. theta energy: -39.139 Dist. restrs. and SS energy: -124.200 (S_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: 268 Temperature: 1.150000 Total energy: -709.808070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.808070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.608070 (E_RNA) where: Base-Base interactions energy: -395.057 where: short stacking energy: -146.450 Base-Backbone interact. energy: 5.369 local terms energy: -195.919920 where: bonds (distance) C4'-P energy: -40.472 bonds (distance) P-C4' energy: -46.815 flat angles C4'-P-C4' energy: -34.919 flat angles P-C4'-P energy: -34.767 tors. eta vs tors. theta energy: -38.946 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 268 Temperature: 1.200000 Total energy: -704.501796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.501796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.301796 (E_RNA) where: Base-Base interactions energy: -390.026 where: short stacking energy: -148.445 Base-Backbone interact. energy: 5.412 local terms energy: -195.687350 where: bonds (distance) C4'-P energy: -40.588 bonds (distance) P-C4' energy: -47.950 flat angles C4'-P-C4' energy: -35.460 flat angles P-C4'-P energy: -30.976 tors. eta vs tors. theta energy: -40.714 Dist. restrs. and SS energy: -124.200 (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: 3 ===================================== Write number: 268 Temperature: 1.250000 Total energy: -702.886443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.886443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.686443 (E_RNA) where: Base-Base interactions energy: -388.695 where: short stacking energy: -153.339 Base-Backbone interact. energy: 5.328 local terms energy: -195.319570 where: bonds (distance) C4'-P energy: -39.930 bonds (distance) P-C4' energy: -47.139 flat angles C4'-P-C4' energy: -35.593 flat angles P-C4'-P energy: -31.873 tors. eta vs tors. theta energy: -40.784 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 268 Temperature: 1.300000 Total energy: -706.148818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.148818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.948818 (E_RNA) where: Base-Base interactions energy: -397.728 where: short stacking energy: -148.918 Base-Backbone interact. energy: 5.292 local terms energy: -189.513286 where: bonds (distance) C4'-P energy: -40.117 bonds (distance) P-C4' energy: -47.943 flat angles C4'-P-C4' energy: -33.713 flat angles P-C4'-P energy: -25.877 tors. eta vs tors. theta energy: -41.864 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 268 Temperature: 1.350000 Total energy: -709.717233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.717233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.517233 (E_RNA) where: Base-Base interactions energy: -395.392 where: short stacking energy: -152.188 Base-Backbone interact. energy: 5.303 local terms energy: -195.428807 where: bonds (distance) C4'-P energy: -39.769 bonds (distance) P-C4' energy: -44.554 flat angles C4'-P-C4' energy: -35.486 flat angles P-C4'-P energy: -33.780 tors. eta vs tors. theta energy: -41.841 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 269 Temperature: 0.900000 Total energy: -716.632949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.632949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.432949 (E_RNA) where: Base-Base interactions energy: -399.835 where: short stacking energy: -151.848 Base-Backbone interact. energy: 5.411 local terms energy: -198.008578 where: bonds (distance) C4'-P energy: -39.574 bonds (distance) P-C4' energy: -47.452 flat angles C4'-P-C4' energy: -36.354 flat angles P-C4'-P energy: -31.910 tors. eta vs tors. theta energy: -42.718 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 269 Temperature: 0.950000 Total energy: -724.315855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.315855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.115855 (E_RNA) where: Base-Base interactions energy: -406.446 where: short stacking energy: -148.110 Base-Backbone interact. energy: 5.275 local terms energy: -198.945184 where: bonds (distance) C4'-P energy: -39.574 bonds (distance) P-C4' energy: -47.263 flat angles C4'-P-C4' energy: -36.917 flat angles P-C4'-P energy: -33.767 tors. eta vs tors. theta energy: -41.425 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 269 Temperature: 1.000000 Total energy: -717.716550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.716550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.516550 (E_RNA) where: Base-Base interactions energy: -400.926 where: short stacking energy: -155.853 Base-Backbone interact. energy: 5.292 local terms energy: -197.881911 where: bonds (distance) C4'-P energy: -40.116 bonds (distance) P-C4' energy: -47.943 flat angles C4'-P-C4' energy: -35.256 flat angles P-C4'-P energy: -32.774 tors. eta vs tors. theta energy: -41.793 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 269 Temperature: 1.050000 Total energy: -714.224695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.224695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.024695 (E_RNA) where: Base-Base interactions energy: -396.733 where: short stacking energy: -153.759 Base-Backbone interact. energy: 5.301 local terms energy: -198.592387 where: bonds (distance) C4'-P energy: -39.752 bonds (distance) P-C4' energy: -47.939 flat angles C4'-P-C4' energy: -35.109 flat angles P-C4'-P energy: -33.583 tors. eta vs tors. theta energy: -42.209 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 269 Temperature: 1.100000 Total energy: -715.739884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.739884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.539884 (E_RNA) where: Base-Base interactions energy: -396.840 where: short stacking energy: -153.186 Base-Backbone interact. energy: 5.216 local terms energy: -199.916199 where: bonds (distance) C4'-P energy: -39.201 bonds (distance) P-C4' energy: -47.235 flat angles C4'-P-C4' energy: -35.750 flat angles P-C4'-P energy: -34.393 tors. eta vs tors. theta energy: -43.338 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 269 Temperature: 1.150000 Total energy: -711.991657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.991657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.791657 (E_RNA) where: Base-Base interactions energy: -397.471 where: short stacking energy: -154.672 Base-Backbone interact. energy: 5.336 local terms energy: -195.657221 where: bonds (distance) C4'-P energy: -37.388 bonds (distance) P-C4' energy: -46.977 flat angles C4'-P-C4' energy: -33.409 flat angles P-C4'-P energy: -33.644 tors. eta vs tors. theta energy: -44.239 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 269 Temperature: 1.200000 Total energy: -704.525249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.525249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.325249 (E_RNA) where: Base-Base interactions energy: -388.472 where: short stacking energy: -151.363 Base-Backbone interact. energy: 5.697 local terms energy: -197.550534 where: bonds (distance) C4'-P energy: -37.992 bonds (distance) P-C4' energy: -47.943 flat angles C4'-P-C4' energy: -35.909 flat angles P-C4'-P energy: -33.784 tors. eta vs tors. theta energy: -41.922 Dist. restrs. and SS energy: -124.200 (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: 269 Temperature: 1.250000 Total energy: -700.651205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.651205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.451205 (E_RNA) where: Base-Base interactions energy: -385.847 where: short stacking energy: -149.606 Base-Backbone interact. energy: 5.152 local terms energy: -195.756542 where: bonds (distance) C4'-P energy: -39.930 bonds (distance) P-C4' energy: -44.599 flat angles C4'-P-C4' energy: -36.010 flat angles P-C4'-P energy: -31.992 tors. eta vs tors. theta energy: -43.225 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 269 Temperature: 1.300000 Total energy: -708.175964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.175964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.975964 (E_RNA) where: Base-Base interactions energy: -396.050 where: short stacking energy: -142.730 Base-Backbone interact. energy: 5.203 local terms energy: -193.128590 where: bonds (distance) C4'-P energy: -36.369 bonds (distance) P-C4' energy: -47.685 flat angles C4'-P-C4' energy: -36.607 flat angles P-C4'-P energy: -32.174 tors. eta vs tors. theta energy: -40.294 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 269 Temperature: 1.350000 Total energy: -707.620815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.620815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.420815 (E_RNA) where: Base-Base interactions energy: -393.204 where: short stacking energy: -151.632 Base-Backbone interact. energy: 5.329 local terms energy: -195.546029 where: bonds (distance) C4'-P energy: -39.885 bonds (distance) P-C4' energy: -47.259 flat angles C4'-P-C4' energy: -36.287 flat angles P-C4'-P energy: -31.043 tors. eta vs tors. theta energy: -41.073 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 270 Temperature: 0.900000 Total energy: -718.185878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.185878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.985878 (E_RNA) where: Base-Base interactions energy: -403.193 where: short stacking energy: -147.777 Base-Backbone interact. energy: 5.231 local terms energy: -196.024198 where: bonds (distance) C4'-P energy: -39.938 bonds (distance) P-C4' energy: -47.428 flat angles C4'-P-C4' energy: -33.292 flat angles P-C4'-P energy: -34.923 tors. eta vs tors. theta energy: -40.443 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 270 Temperature: 0.950000 Total energy: -714.646959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.646959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.446959 (E_RNA) where: Base-Base interactions energy: -397.982 where: short stacking energy: -151.585 Base-Backbone interact. energy: 5.444 local terms energy: -197.909270 where: bonds (distance) C4'-P energy: -39.289 bonds (distance) P-C4' energy: -46.670 flat angles C4'-P-C4' energy: -35.958 flat angles P-C4'-P energy: -33.074 tors. eta vs tors. theta energy: -42.919 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 270 Temperature: 1.000000 Total energy: -712.883945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.883945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.683945 (E_RNA) where: Base-Base interactions energy: -395.208 where: short stacking energy: -152.898 Base-Backbone interact. energy: 4.650 local terms energy: -198.125667 where: bonds (distance) C4'-P energy: -40.240 bonds (distance) P-C4' energy: -47.238 flat angles C4'-P-C4' energy: -35.946 flat angles P-C4'-P energy: -31.899 tors. eta vs tors. theta energy: -42.803 Dist. restrs. and SS energy: -124.200 (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: 1 ===================================== Write number: 270 Temperature: 1.050000 Total energy: -708.446708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.446708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.246708 (E_RNA) where: Base-Base interactions energy: -392.666 where: short stacking energy: -151.148 Base-Backbone interact. energy: 5.407 local terms energy: -196.987444 where: bonds (distance) C4'-P energy: -40.170 bonds (distance) P-C4' energy: -47.002 flat angles C4'-P-C4' energy: -34.774 flat angles P-C4'-P energy: -31.963 tors. eta vs tors. theta energy: -43.079 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 270 Temperature: 1.100000 Total energy: -710.250887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.250887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.050887 (E_RNA) where: Base-Base interactions energy: -397.635 where: short stacking energy: -146.970 Base-Backbone interact. energy: 5.376 local terms energy: -193.791506 where: bonds (distance) C4'-P energy: -39.247 bonds (distance) P-C4' energy: -46.082 flat angles C4'-P-C4' energy: -33.584 flat angles P-C4'-P energy: -33.343 tors. eta vs tors. theta energy: -41.536 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 270 Temperature: 1.150000 Total energy: -706.720089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.720089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.520089 (E_RNA) where: Base-Base interactions energy: -392.168 where: short stacking energy: -148.115 Base-Backbone interact. energy: 5.381 local terms energy: -195.733133 where: bonds (distance) C4'-P energy: -38.370 bonds (distance) P-C4' energy: -47.492 flat angles C4'-P-C4' energy: -34.638 flat angles P-C4'-P energy: -32.444 tors. eta vs tors. theta energy: -42.790 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 270 Temperature: 1.200000 Total energy: -705.271030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.271030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.071030 (E_RNA) where: Base-Base interactions energy: -387.402 where: short stacking energy: -143.785 Base-Backbone interact. energy: 4.646 local terms energy: -198.315583 where: bonds (distance) C4'-P energy: -39.839 bonds (distance) P-C4' energy: -46.192 flat angles C4'-P-C4' energy: -35.759 flat angles P-C4'-P energy: -33.860 tors. eta vs tors. theta energy: -42.665 Dist. restrs. and SS energy: -124.200 (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: 270 Temperature: 1.250000 Total energy: -703.200938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.200938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.000938 (E_RNA) where: Base-Base interactions energy: -388.667 where: short stacking energy: -147.465 Base-Backbone interact. energy: 5.367 local terms energy: -195.700878 where: bonds (distance) C4'-P energy: -39.503 bonds (distance) P-C4' energy: -47.492 flat angles C4'-P-C4' energy: -35.347 flat angles P-C4'-P energy: -32.377 tors. eta vs tors. theta energy: -40.981 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 270 Temperature: 1.300000 Total energy: -708.539342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.539342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.339342 (E_RNA) where: Base-Base interactions energy: -390.323 where: short stacking energy: -145.864 Base-Backbone interact. energy: 4.883 local terms energy: -198.899367 where: bonds (distance) C4'-P energy: -40.054 bonds (distance) P-C4' energy: -46.579 flat angles C4'-P-C4' energy: -35.077 flat angles P-C4'-P energy: -33.791 tors. eta vs tors. theta energy: -43.398 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 270 Temperature: 1.350000 Total energy: -699.088192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.088192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.888192 (E_RNA) where: Base-Base interactions energy: -387.675 where: short stacking energy: -146.865 Base-Backbone interact. energy: 5.099 local terms energy: -192.312456 where: bonds (distance) C4'-P energy: -39.387 bonds (distance) P-C4' energy: -46.480 flat angles C4'-P-C4' energy: -34.465 flat angles P-C4'-P energy: -32.420 tors. eta vs tors. theta energy: -39.560 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 271 Temperature: 0.900000 Total energy: -719.680900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.680900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.480900 (E_RNA) where: Base-Base interactions energy: -404.036 where: short stacking energy: -148.699 Base-Backbone interact. energy: 5.282 local terms energy: -196.726777 where: bonds (distance) C4'-P energy: -38.286 bonds (distance) P-C4' energy: -47.946 flat angles C4'-P-C4' energy: -34.540 flat angles P-C4'-P energy: -34.047 tors. eta vs tors. theta energy: -41.908 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 271 Temperature: 0.950000 Total energy: -715.336621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.336621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.136621 (E_RNA) where: Base-Base interactions energy: -397.856 where: short stacking energy: -154.251 Base-Backbone interact. energy: 4.699 local terms energy: -197.980454 where: bonds (distance) C4'-P energy: -37.645 bonds (distance) P-C4' energy: -48.176 flat angles C4'-P-C4' energy: -36.915 flat angles P-C4'-P energy: -32.381 tors. eta vs tors. theta energy: -42.864 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 271 Temperature: 1.000000 Total energy: -715.878728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.878728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.678728 (E_RNA) where: Base-Base interactions energy: -399.940 where: short stacking energy: -156.650 Base-Backbone interact. energy: 3.898 local terms energy: -195.637588 where: bonds (distance) C4'-P energy: -35.873 bonds (distance) P-C4' energy: -46.878 flat angles C4'-P-C4' energy: -35.319 flat angles P-C4'-P energy: -33.655 tors. eta vs tors. theta energy: -43.913 Dist. restrs. and SS energy: -124.200 (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: 4 ===================================== Write number: 271 Temperature: 1.050000 Total energy: -708.482400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.482400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.282400 (E_RNA) where: Base-Base interactions energy: -391.786 where: short stacking energy: -149.188 Base-Backbone interact. energy: 5.348 local terms energy: -197.844849 where: bonds (distance) C4'-P energy: -39.227 bonds (distance) P-C4' energy: -46.235 flat angles C4'-P-C4' energy: -36.582 flat angles P-C4'-P energy: -34.312 tors. eta vs tors. theta energy: -41.488 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 271 Temperature: 1.100000 Total energy: -711.221506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.221506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.021506 (E_RNA) where: Base-Base interactions energy: -392.862 where: short stacking energy: -146.961 Base-Backbone interact. energy: 5.403 local terms energy: -199.562455 where: bonds (distance) C4'-P energy: -40.240 bonds (distance) P-C4' energy: -47.713 flat angles C4'-P-C4' energy: -35.827 flat angles P-C4'-P energy: -32.742 tors. eta vs tors. theta energy: -43.040 Dist. restrs. and SS energy: -124.200 (S_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: 271 Temperature: 1.150000 Total energy: -710.453938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.453938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.253938 (E_RNA) where: Base-Base interactions energy: -396.223 where: short stacking energy: -143.219 Base-Backbone interact. energy: 5.394 local terms energy: -195.424725 where: bonds (distance) C4'-P energy: -39.984 bonds (distance) P-C4' energy: -47.235 flat angles C4'-P-C4' energy: -35.968 flat angles P-C4'-P energy: -30.391 tors. eta vs tors. theta energy: -41.847 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 271 Temperature: 1.200000 Total energy: -709.684619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.684619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.484619 (E_RNA) where: Base-Base interactions energy: -398.067 where: short stacking energy: -144.987 Base-Backbone interact. energy: 5.341 local terms energy: -192.758250 where: bonds (distance) C4'-P energy: -39.529 bonds (distance) P-C4' energy: -46.980 flat angles C4'-P-C4' energy: -31.258 flat angles P-C4'-P energy: -31.870 tors. eta vs tors. theta energy: -43.121 Dist. restrs. and SS energy: -124.200 (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: 3 ===================================== Write number: 271 Temperature: 1.250000 Total energy: -708.983103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.983103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.783103 (E_RNA) where: Base-Base interactions energy: -400.204 where: short stacking energy: -146.329 Base-Backbone interact. energy: 5.165 local terms energy: -189.743285 where: bonds (distance) C4'-P energy: -39.831 bonds (distance) P-C4' energy: -46.611 flat angles C4'-P-C4' energy: -31.549 flat angles P-C4'-P energy: -31.178 tors. eta vs tors. theta energy: -40.575 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 271 Temperature: 1.300000 Total energy: -700.924037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.924037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.724037 (E_RNA) where: Base-Base interactions energy: -385.094 where: short stacking energy: -148.036 Base-Backbone interact. energy: 5.246 local terms energy: -196.875328 where: bonds (distance) C4'-P energy: -40.265 bonds (distance) P-C4' energy: -47.943 flat angles C4'-P-C4' energy: -33.973 flat angles P-C4'-P energy: -32.377 tors. eta vs tors. theta energy: -42.317 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 271 Temperature: 1.350000 Total energy: -707.580670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.580670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.380670 (E_RNA) where: Base-Base interactions energy: -396.287 where: short stacking energy: -150.131 Base-Backbone interact. energy: 5.535 local terms energy: -192.628931 where: bonds (distance) C4'-P energy: -40.580 bonds (distance) P-C4' energy: -45.974 flat angles C4'-P-C4' energy: -35.811 flat angles P-C4'-P energy: -29.063 tors. eta vs tors. theta energy: -41.200 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 272 Temperature: 0.900000 Total energy: -715.970310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.970310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.770310 (E_RNA) where: Base-Base interactions energy: -397.854 where: short stacking energy: -148.689 Base-Backbone interact. energy: 5.590 local terms energy: -199.505657 where: bonds (distance) C4'-P energy: -39.512 bonds (distance) P-C4' energy: -47.918 flat angles C4'-P-C4' energy: -36.232 flat angles P-C4'-P energy: -33.876 tors. eta vs tors. theta energy: -41.967 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 272 Temperature: 0.950000 Total energy: -721.340464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.340464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.140464 (E_RNA) where: Base-Base interactions energy: -402.570 where: short stacking energy: -147.834 Base-Backbone interact. energy: 5.296 local terms energy: -199.866313 where: bonds (distance) C4'-P energy: -40.456 bonds (distance) P-C4' energy: -47.023 flat angles C4'-P-C4' energy: -36.798 flat angles P-C4'-P energy: -34.405 tors. eta vs tors. theta energy: -41.185 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 272 Temperature: 1.000000 Total energy: -713.863434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.863434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.663434 (E_RNA) where: Base-Base interactions energy: -399.282 where: short stacking energy: -154.265 Base-Backbone interact. energy: 5.294 local terms energy: -195.675206 where: bonds (distance) C4'-P energy: -39.938 bonds (distance) P-C4' energy: -46.636 flat angles C4'-P-C4' energy: -35.227 flat angles P-C4'-P energy: -31.859 tors. eta vs tors. theta energy: -42.015 Dist. restrs. and SS energy: -124.200 (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: 4 ===================================== Write number: 272 Temperature: 1.050000 Total energy: -710.217440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.217440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.017440 (E_RNA) where: Base-Base interactions energy: -394.631 where: short stacking energy: -150.498 Base-Backbone interact. energy: 5.452 local terms energy: -196.838742 where: bonds (distance) C4'-P energy: -39.777 bonds (distance) P-C4' energy: -47.685 flat angles C4'-P-C4' energy: -33.858 flat angles P-C4'-P energy: -34.434 tors. eta vs tors. theta energy: -41.085 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 272 Temperature: 1.100000 Total energy: -713.101280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.101280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.901280 (E_RNA) where: Base-Base interactions energy: -398.560 where: short stacking energy: -152.867 Base-Backbone interact. energy: 5.278 local terms energy: -195.619397 where: bonds (distance) C4'-P energy: -39.343 bonds (distance) P-C4' energy: -48.176 flat angles C4'-P-C4' energy: -36.182 flat angles P-C4'-P energy: -30.254 tors. eta vs tors. theta energy: -41.665 Dist. restrs. and SS energy: -124.200 (S_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: 272 Temperature: 1.150000 Total energy: -710.813777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.813777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.613777 (E_RNA) where: Base-Base interactions energy: -393.544 where: short stacking energy: -152.001 Base-Backbone interact. energy: 5.310 local terms energy: -198.379492 where: bonds (distance) C4'-P energy: -39.451 bonds (distance) P-C4' energy: -46.928 flat angles C4'-P-C4' energy: -36.656 flat angles P-C4'-P energy: -32.656 tors. eta vs tors. theta energy: -42.690 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 272 Temperature: 1.200000 Total energy: -695.892121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.892121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.692121 (E_RNA) where: Base-Base interactions energy: -381.887 where: short stacking energy: -145.093 Base-Backbone interact. energy: 5.292 local terms energy: -195.097549 where: bonds (distance) C4'-P energy: -39.777 bonds (distance) P-C4' energy: -46.275 flat angles C4'-P-C4' energy: -35.125 flat angles P-C4'-P energy: -34.529 tors. eta vs tors. theta energy: -39.392 Dist. restrs. and SS energy: -124.200 (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: 6 ===================================== Write number: 272 Temperature: 1.250000 Total energy: -713.407347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.407347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.207347 (E_RNA) where: Base-Base interactions energy: -401.188 where: short stacking energy: -146.146 Base-Backbone interact. energy: 5.178 local terms energy: -193.197447 where: bonds (distance) C4'-P energy: -37.923 bonds (distance) P-C4' energy: -47.915 flat angles C4'-P-C4' energy: -35.943 flat angles P-C4'-P energy: -32.803 tors. eta vs tors. theta energy: -38.613 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 272 Temperature: 1.300000 Total energy: -706.259998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.259998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.059998 (E_RNA) where: Base-Base interactions energy: -389.010 where: short stacking energy: -151.562 Base-Backbone interact. energy: 3.783 local terms energy: -196.832686 where: bonds (distance) C4'-P energy: -37.913 bonds (distance) P-C4' energy: -48.182 flat angles C4'-P-C4' energy: -34.720 flat angles P-C4'-P energy: -33.294 tors. eta vs tors. theta energy: -42.724 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 272 Temperature: 1.350000 Total energy: -703.945225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.945225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.745225 (E_RNA) where: Base-Base interactions energy: -392.529 where: short stacking energy: -140.578 Base-Backbone interact. energy: 5.257 local terms energy: -192.473783 where: bonds (distance) C4'-P energy: -40.580 bonds (distance) P-C4' energy: -44.357 flat angles C4'-P-C4' energy: -36.785 flat angles P-C4'-P energy: -30.898 tors. eta vs tors. theta energy: -39.854 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 273 Temperature: 0.900000 Total energy: -710.305434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.305434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.105434 (E_RNA) where: Base-Base interactions energy: -392.280 where: short stacking energy: -153.898 Base-Backbone interact. energy: 5.089 local terms energy: -198.914437 where: bonds (distance) C4'-P energy: -40.348 bonds (distance) P-C4' energy: -47.424 flat angles C4'-P-C4' energy: -36.367 flat angles P-C4'-P energy: -33.329 tors. eta vs tors. theta energy: -41.446 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 273 Temperature: 0.950000 Total energy: -722.971956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.971956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.771956 (E_RNA) where: Base-Base interactions energy: -406.804 where: short stacking energy: -149.685 Base-Backbone interact. energy: 5.116 local terms energy: -197.083145 where: bonds (distance) C4'-P energy: -38.999 bonds (distance) P-C4' energy: -47.925 flat angles C4'-P-C4' energy: -36.025 flat angles P-C4'-P energy: -32.776 tors. eta vs tors. theta energy: -41.359 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 273 Temperature: 1.000000 Total energy: -715.541226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.541226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.341226 (E_RNA) where: Base-Base interactions energy: -395.664 where: short stacking energy: -150.654 Base-Backbone interact. energy: 5.033 local terms energy: -200.710583 where: bonds (distance) C4'-P energy: -39.119 bonds (distance) P-C4' energy: -47.943 flat angles C4'-P-C4' energy: -36.690 flat angles P-C4'-P energy: -34.103 tors. eta vs tors. theta energy: -42.856 Dist. restrs. and SS energy: -124.200 (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: 1 ===================================== Write number: 273 Temperature: 1.050000 Total energy: -715.914982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.914982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.714982 (E_RNA) where: Base-Base interactions energy: -403.574 where: short stacking energy: -148.063 Base-Backbone interact. energy: 5.292 local terms energy: -193.432776 where: bonds (distance) C4'-P energy: -40.356 bonds (distance) P-C4' energy: -44.520 flat angles C4'-P-C4' energy: -36.687 flat angles P-C4'-P energy: -30.631 tors. eta vs tors. theta energy: -41.238 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 273 Temperature: 1.100000 Total energy: -704.839816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.839816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.639816 (E_RNA) where: Base-Base interactions energy: -386.376 where: short stacking energy: -142.180 Base-Backbone interact. energy: 6.050 local terms energy: -200.314295 where: bonds (distance) C4'-P energy: -38.961 bonds (distance) P-C4' energy: -48.179 flat angles C4'-P-C4' energy: -36.417 flat angles P-C4'-P energy: -33.116 tors. eta vs tors. theta energy: -43.641 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 273 Temperature: 1.150000 Total energy: -701.747969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.747969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.547969 (E_RNA) where: Base-Base interactions energy: -385.624 where: short stacking energy: -147.105 Base-Backbone interact. energy: 5.231 local terms energy: -197.154868 where: bonds (distance) C4'-P energy: -38.245 bonds (distance) P-C4' energy: -46.185 flat angles C4'-P-C4' energy: -36.704 flat angles P-C4'-P energy: -35.007 tors. eta vs tors. theta energy: -41.014 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 273 Temperature: 1.200000 Total energy: -703.318597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.318597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.118597 (E_RNA) where: Base-Base interactions energy: -387.976 where: short stacking energy: -147.965 Base-Backbone interact. energy: 5.367 local terms energy: -196.510026 where: bonds (distance) C4'-P energy: -39.839 bonds (distance) P-C4' energy: -46.875 flat angles C4'-P-C4' energy: -35.168 flat angles P-C4'-P energy: -33.287 tors. eta vs tors. theta energy: -41.341 Dist. restrs. and SS energy: -124.200 (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: 6 ===================================== Write number: 273 Temperature: 1.250000 Total energy: -706.511204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.511204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.311204 (E_RNA) where: Base-Base interactions energy: -392.521 where: short stacking energy: -144.488 Base-Backbone interact. energy: 6.146 local terms energy: -195.935985 where: bonds (distance) C4'-P energy: -40.071 bonds (distance) P-C4' energy: -46.875 flat angles C4'-P-C4' energy: -36.038 flat angles P-C4'-P energy: -32.550 tors. eta vs tors. theta energy: -40.401 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 273 Temperature: 1.300000 Total energy: -695.763790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.763790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.563790 (E_RNA) where: Base-Base interactions energy: -380.508 where: short stacking energy: -147.587 Base-Backbone interact. energy: 5.285 local terms energy: -196.340971 where: bonds (distance) C4'-P energy: -39.955 bonds (distance) P-C4' energy: -47.918 flat angles C4'-P-C4' energy: -34.912 flat angles P-C4'-P energy: -33.422 tors. eta vs tors. theta energy: -40.134 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 273 Temperature: 1.350000 Total energy: -703.142104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.142104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.942104 (E_RNA) where: Base-Base interactions energy: -391.273 where: short stacking energy: -147.110 Base-Backbone interact. energy: 5.463 local terms energy: -193.132244 where: bonds (distance) C4'-P energy: -40.340 bonds (distance) P-C4' energy: -45.952 flat angles C4'-P-C4' energy: -34.293 flat angles P-C4'-P energy: -30.448 tors. eta vs tors. theta energy: -42.099 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 274 Temperature: 0.900000 Total energy: -721.272034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.272034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.072034 (E_RNA) where: Base-Base interactions energy: -404.558 where: short stacking energy: -150.055 Base-Backbone interact. energy: 5.199 local terms energy: -197.712967 where: bonds (distance) C4'-P energy: -38.526 bonds (distance) P-C4' energy: -47.449 flat angles C4'-P-C4' energy: -36.392 flat angles P-C4'-P energy: -33.565 tors. eta vs tors. theta energy: -41.781 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 274 Temperature: 0.950000 Total energy: -710.571577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.571577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.371577 (E_RNA) where: Base-Base interactions energy: -394.354 where: short stacking energy: -153.483 Base-Backbone interact. energy: 4.686 local terms energy: -196.703558 where: bonds (distance) C4'-P energy: -38.519 bonds (distance) P-C4' energy: -48.176 flat angles C4'-P-C4' energy: -36.573 flat angles P-C4'-P energy: -32.847 tors. eta vs tors. theta energy: -40.589 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 274 Temperature: 1.000000 Total energy: -711.422503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.422503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.222503 (E_RNA) where: Base-Base interactions energy: -392.452 where: short stacking energy: -152.695 Base-Backbone interact. energy: 3.487 local terms energy: -198.256754 where: bonds (distance) C4'-P energy: -39.591 bonds (distance) P-C4' energy: -47.256 flat angles C4'-P-C4' energy: -35.678 flat angles P-C4'-P energy: -34.235 tors. eta vs tors. theta energy: -41.496 Dist. restrs. and SS energy: -124.200 (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: 1 ===================================== Write number: 274 Temperature: 1.050000 Total energy: -711.968263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.968263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.768263 (E_RNA) where: Base-Base interactions energy: -396.424 where: short stacking energy: -152.886 Base-Backbone interact. energy: 5.146 local terms energy: -196.490241 where: bonds (distance) C4'-P energy: -38.758 bonds (distance) P-C4' energy: -47.235 flat angles C4'-P-C4' energy: -35.159 flat angles P-C4'-P energy: -32.853 tors. eta vs tors. theta energy: -42.486 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 274 Temperature: 1.100000 Total energy: -713.302056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.302056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.102056 (E_RNA) where: Base-Base interactions energy: -397.011 where: short stacking energy: -149.565 Base-Backbone interact. energy: 5.432 local terms energy: -197.522880 where: bonds (distance) C4'-P energy: -38.990 bonds (distance) P-C4' energy: -47.263 flat angles C4'-P-C4' energy: -35.826 flat angles P-C4'-P energy: -32.781 tors. eta vs tors. theta energy: -42.662 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. 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: -705.340978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.340978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.140978 (E_RNA) where: Base-Base interactions energy: -391.096 where: short stacking energy: -149.095 Base-Backbone interact. energy: 5.268 local terms energy: -195.313465 where: bonds (distance) C4'-P energy: -40.116 bonds (distance) P-C4' energy: -47.496 flat angles C4'-P-C4' energy: -35.053 flat angles P-C4'-P energy: -29.355 tors. eta vs tors. theta energy: -43.294 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 274 Temperature: 1.200000 Total energy: -699.284719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.284719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.084719 (E_RNA) where: Base-Base interactions energy: -388.175 where: short stacking energy: -144.912 Base-Backbone interact. energy: 5.293 local terms energy: -192.203195 where: bonds (distance) C4'-P energy: -38.916 bonds (distance) P-C4' energy: -46.140 flat angles C4'-P-C4' energy: -34.959 flat angles P-C4'-P energy: -32.875 tors. eta vs tors. theta energy: -39.313 Dist. restrs. and SS energy: -124.200 (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: 274 Temperature: 1.250000 Total energy: -704.706678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.706678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.506678 (E_RNA) where: Base-Base interactions energy: -391.620 where: short stacking energy: -151.049 Base-Backbone interact. energy: 5.070 local terms energy: -193.957094 where: bonds (distance) C4'-P energy: -36.734 bonds (distance) P-C4' energy: -45.635 flat angles C4'-P-C4' energy: -35.268 flat angles P-C4'-P energy: -34.717 tors. eta vs tors. theta energy: -41.604 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 274 Temperature: 1.300000 Total energy: -704.127064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.127064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.927064 (E_RNA) where: Base-Base interactions energy: -395.190 where: short stacking energy: -146.034 Base-Backbone interact. energy: 5.455 local terms energy: -190.191975 where: bonds (distance) C4'-P energy: -37.595 bonds (distance) P-C4' energy: -47.943 flat angles C4'-P-C4' energy: -33.338 flat angles P-C4'-P energy: -32.116 tors. eta vs tors. theta energy: -39.200 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 274 Temperature: 1.350000 Total energy: -701.957737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.957737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.757737 (E_RNA) where: Base-Base interactions energy: -388.542 where: short stacking energy: -149.961 Base-Backbone interact. energy: 5.823 local terms energy: -195.038867 where: bonds (distance) C4'-P energy: -39.893 bonds (distance) P-C4' energy: -46.614 flat angles C4'-P-C4' energy: -33.909 flat angles P-C4'-P energy: -32.028 tors. eta vs tors. theta energy: -42.595 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 275 Temperature: 0.900000 Total energy: -725.002700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.002700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.802700 (E_RNA) where: Base-Base interactions energy: -407.971 where: short stacking energy: -149.240 Base-Backbone interact. energy: 5.434 local terms energy: -198.265441 where: bonds (distance) C4'-P energy: -40.224 bonds (distance) P-C4' energy: -46.639 flat angles C4'-P-C4' energy: -36.798 flat angles P-C4'-P energy: -33.887 tors. eta vs tors. theta energy: -40.718 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 275 Temperature: 0.950000 Total energy: -716.623526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.623526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.423526 (E_RNA) where: Base-Base interactions energy: -399.231 where: short stacking energy: -145.772 Base-Backbone interact. energy: 5.283 local terms energy: -198.475600 where: bonds (distance) C4'-P energy: -40.046 bonds (distance) P-C4' energy: -46.998 flat angles C4'-P-C4' energy: -35.721 flat angles P-C4'-P energy: -33.955 tors. eta vs tors. theta energy: -41.755 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 275 Temperature: 1.000000 Total energy: -706.502169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.502169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.302169 (E_RNA) where: Base-Base interactions energy: -395.999 where: short stacking energy: -151.128 Base-Backbone interact. energy: 5.217 local terms energy: -191.520222 where: bonds (distance) C4'-P energy: -36.962 bonds (distance) P-C4' energy: -46.812 flat angles C4'-P-C4' energy: -32.691 flat angles P-C4'-P energy: -33.041 tors. eta vs tors. theta energy: -42.014 Dist. restrs. and SS energy: -124.200 (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: 3 ===================================== Write number: 275 Temperature: 1.050000 Total energy: -710.031632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.031632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.831632 (E_RNA) where: Base-Base interactions energy: -395.340 where: short stacking energy: -144.465 Base-Backbone interact. energy: 4.571 local terms energy: -195.062070 where: bonds (distance) C4'-P energy: -39.023 bonds (distance) P-C4' energy: -47.692 flat angles C4'-P-C4' energy: -34.753 flat angles P-C4'-P energy: -32.527 tors. eta vs tors. theta energy: -41.066 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 275 Temperature: 1.100000 Total energy: -718.866831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.866831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.666831 (E_RNA) where: Base-Base interactions energy: -404.060 where: short stacking energy: -150.112 Base-Backbone interact. energy: 4.799 local terms energy: -195.406594 where: bonds (distance) C4'-P energy: -39.201 bonds (distance) P-C4' energy: -46.903 flat angles C4'-P-C4' energy: -36.041 flat angles P-C4'-P energy: -33.613 tors. eta vs tors. theta energy: -39.649 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 275 Temperature: 1.150000 Total energy: -705.745303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.745303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.545303 (E_RNA) where: Base-Base interactions energy: -391.874 where: short stacking energy: -147.931 Base-Backbone interact. energy: 8.552 local terms energy: -198.223578 where: bonds (distance) C4'-P energy: -39.193 bonds (distance) P-C4' energy: -47.002 flat angles C4'-P-C4' energy: -36.131 flat angles P-C4'-P energy: -34.292 tors. eta vs tors. theta energy: -41.605 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 275 Temperature: 1.200000 Total energy: -707.657219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.657219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.457219 (E_RNA) where: Base-Base interactions energy: -394.978 where: short stacking energy: -152.625 Base-Backbone interact. energy: 7.382 local terms energy: -195.861088 where: bonds (distance) C4'-P energy: -38.730 bonds (distance) P-C4' energy: -48.176 flat angles C4'-P-C4' energy: -35.177 flat angles P-C4'-P energy: -31.047 tors. eta vs tors. theta energy: -42.731 Dist. restrs. and SS energy: -124.200 (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: 275 Temperature: 1.250000 Total energy: -706.236286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.236286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.036286 (E_RNA) where: Base-Base interactions energy: -390.070 where: short stacking energy: -143.858 Base-Backbone interact. energy: 5.194 local terms energy: -197.159684 where: bonds (distance) C4'-P energy: -39.467 bonds (distance) P-C4' energy: -48.179 flat angles C4'-P-C4' energy: -36.756 flat angles P-C4'-P energy: -33.211 tors. eta vs tors. theta energy: -39.546 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 275 Temperature: 1.300000 Total energy: -712.991301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.991301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.791301 (E_RNA) where: Base-Base interactions energy: -395.986 where: short stacking energy: -148.474 Base-Backbone interact. energy: 4.968 local terms energy: -197.772711 where: bonds (distance) C4'-P energy: -40.394 bonds (distance) P-C4' energy: -46.609 flat angles C4'-P-C4' energy: -35.226 flat angles P-C4'-P energy: -33.386 tors. eta vs tors. theta energy: -42.159 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 275 Temperature: 1.350000 Total energy: -689.895063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.895063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.695063 (E_RNA) where: Base-Base interactions energy: -380.535 where: short stacking energy: -140.754 Base-Backbone interact. energy: 5.891 local terms energy: -191.051081 where: bonds (distance) C4'-P energy: -38.734 bonds (distance) P-C4' energy: -46.765 flat angles C4'-P-C4' energy: -32.926 flat angles P-C4'-P energy: -33.278 tors. eta vs tors. theta energy: -39.347 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 276 Temperature: 0.900000 Total energy: -720.969879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.969879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.769879 (E_RNA) where: Base-Base interactions energy: -402.786 where: short stacking energy: -148.102 Base-Backbone interact. energy: 5.206 local terms energy: -199.190230 where: bonds (distance) C4'-P energy: -39.219 bonds (distance) P-C4' energy: -47.943 flat angles C4'-P-C4' energy: -36.652 flat angles P-C4'-P energy: -34.462 tors. eta vs tors. theta energy: -40.915 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 276 Temperature: 0.950000 Total energy: -716.856065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.856065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.656065 (E_RNA) where: Base-Base interactions energy: -397.255 where: short stacking energy: -154.108 Base-Backbone interact. energy: 5.218 local terms energy: -200.619390 where: bonds (distance) C4'-P energy: -40.187 bonds (distance) P-C4' energy: -47.403 flat angles C4'-P-C4' energy: -36.440 flat angles P-C4'-P energy: -32.907 tors. eta vs tors. theta energy: -43.682 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 276 Temperature: 1.000000 Total energy: -714.450688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.450688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.250688 (E_RNA) where: Base-Base interactions energy: -398.642 where: short stacking energy: -148.922 Base-Backbone interact. energy: 4.969 local terms energy: -196.578132 where: bonds (distance) C4'-P energy: -37.789 bonds (distance) P-C4' energy: -47.431 flat angles C4'-P-C4' energy: -34.670 flat angles P-C4'-P energy: -31.854 tors. eta vs tors. theta energy: -44.834 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 276 Temperature: 1.050000 Total energy: -712.989873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.989873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.789873 (E_RNA) where: Base-Base interactions energy: -396.312 where: short stacking energy: -154.938 Base-Backbone interact. energy: 5.094 local terms energy: -197.572265 where: bonds (distance) C4'-P energy: -37.330 bonds (distance) P-C4' energy: -47.943 flat angles C4'-P-C4' energy: -35.876 flat angles P-C4'-P energy: -33.567 tors. eta vs tors. theta energy: -42.857 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 276 Temperature: 1.100000 Total energy: -710.398217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.398217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.198217 (E_RNA) where: Base-Base interactions energy: -396.506 where: short stacking energy: -146.051 Base-Backbone interact. energy: 5.404 local terms energy: -195.096223 where: bonds (distance) C4'-P energy: -40.157 bonds (distance) P-C4' energy: -47.235 flat angles C4'-P-C4' energy: -36.002 flat angles P-C4'-P energy: -33.509 tors. eta vs tors. theta energy: -38.193 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 276 Temperature: 1.150000 Total energy: -709.835940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.835940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.635940 (E_RNA) where: Base-Base interactions energy: -394.196 where: short stacking energy: -143.645 Base-Backbone interact. energy: 4.644 local terms energy: -196.083664 where: bonds (distance) C4'-P energy: -38.999 bonds (distance) P-C4' energy: -47.256 flat angles C4'-P-C4' energy: -33.624 flat angles P-C4'-P energy: -34.127 tors. eta vs tors. theta energy: -42.077 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 276 Temperature: 1.200000 Total energy: -712.890630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.890630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.690630 (E_RNA) where: Base-Base interactions energy: -401.020 where: short stacking energy: -147.322 Base-Backbone interact. energy: 4.328 local terms energy: -191.999362 where: bonds (distance) C4'-P energy: -38.410 bonds (distance) P-C4' energy: -47.489 flat angles C4'-P-C4' energy: -35.579 flat angles P-C4'-P energy: -31.340 tors. eta vs tors. theta energy: -39.181 Dist. restrs. and SS energy: -124.200 (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: 4 ===================================== Write number: 276 Temperature: 1.250000 Total energy: -712.035680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.035680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.835680 (E_RNA) where: Base-Base interactions energy: -394.472 where: short stacking energy: -153.542 Base-Backbone interact. energy: 4.311 local terms energy: -197.675079 where: bonds (distance) C4'-P energy: -38.800 bonds (distance) P-C4' energy: -47.915 flat angles C4'-P-C4' energy: -36.088 flat angles P-C4'-P energy: -32.187 tors. eta vs tors. theta energy: -42.686 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 276 Temperature: 1.300000 Total energy: -707.382947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.382947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.182947 (E_RNA) where: Base-Base interactions energy: -396.470 where: short stacking energy: -152.737 Base-Backbone interact. energy: 6.684 local terms energy: -193.397109 where: bonds (distance) C4'-P energy: -37.988 bonds (distance) P-C4' energy: -46.576 flat angles C4'-P-C4' energy: -36.868 flat angles P-C4'-P energy: -30.980 tors. eta vs tors. theta energy: -40.985 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 276 Temperature: 1.350000 Total energy: -696.752405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.752405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.552405 (E_RNA) where: Base-Base interactions energy: -385.339 where: short stacking energy: -148.802 Base-Backbone interact. energy: 5.272 local terms energy: -192.485252 where: bonds (distance) C4'-P energy: -37.252 bonds (distance) P-C4' energy: -47.492 flat angles C4'-P-C4' energy: -33.735 flat angles P-C4'-P energy: -33.944 tors. eta vs tors. theta energy: -40.063 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 277 Temperature: 0.900000 Total energy: -720.827880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.827880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.627880 (E_RNA) where: Base-Base interactions energy: -405.536 where: short stacking energy: -149.258 Base-Backbone interact. energy: 5.263 local terms energy: -196.354753 where: bonds (distance) C4'-P energy: -39.727 bonds (distance) P-C4' energy: -47.428 flat angles C4'-P-C4' energy: -34.900 flat angles P-C4'-P energy: -33.669 tors. eta vs tors. theta energy: -40.631 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 277 Temperature: 0.950000 Total energy: -709.815350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.815350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.615350 (E_RNA) where: Base-Base interactions energy: -393.912 where: short stacking energy: -146.459 Base-Backbone interact. energy: 4.870 local terms energy: -196.573668 where: bonds (distance) C4'-P energy: -39.777 bonds (distance) P-C4' energy: -47.231 flat angles C4'-P-C4' energy: -34.809 flat angles P-C4'-P energy: -32.367 tors. eta vs tors. theta energy: -42.389 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 277 Temperature: 1.000000 Total energy: -713.445024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.445024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.245024 (E_RNA) where: Base-Base interactions energy: -395.829 where: short stacking energy: -155.361 Base-Backbone interact. energy: 5.337 local terms energy: -198.753086 where: bonds (distance) C4'-P energy: -40.054 bonds (distance) P-C4' energy: -47.925 flat angles C4'-P-C4' energy: -33.487 flat angles P-C4'-P energy: -34.206 tors. eta vs tors. theta energy: -43.082 Dist. restrs. and SS energy: -124.200 (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: 1 ===================================== Write number: 277 Temperature: 1.050000 Total energy: -709.019124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.019124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.819124 (E_RNA) where: Base-Base interactions energy: -393.873 where: short stacking energy: -150.597 Base-Backbone interact. energy: 5.301 local terms energy: -196.247051 where: bonds (distance) C4'-P energy: -39.227 bonds (distance) P-C4' energy: -46.977 flat angles C4'-P-C4' energy: -35.264 flat angles P-C4'-P energy: -32.450 tors. eta vs tors. theta energy: -42.329 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 277 Temperature: 1.100000 Total energy: -715.103216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.103216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.903216 (E_RNA) where: Base-Base interactions energy: -398.344 where: short stacking energy: -149.655 Base-Backbone interact. energy: 5.251 local terms energy: -197.810121 where: bonds (distance) C4'-P energy: -39.735 bonds (distance) P-C4' energy: -44.766 flat angles C4'-P-C4' energy: -36.522 flat angles P-C4'-P energy: -34.705 tors. eta vs tors. theta energy: -42.082 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 277 Temperature: 1.150000 Total energy: -710.897888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.897888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.697888 (E_RNA) where: Base-Base interactions energy: -393.521 where: short stacking energy: -150.953 Base-Backbone interact. energy: 5.314 local terms energy: -198.490185 where: bonds (distance) C4'-P energy: -37.914 bonds (distance) P-C4' energy: -46.973 flat angles C4'-P-C4' energy: -35.595 flat angles P-C4'-P energy: -34.863 tors. eta vs tors. theta energy: -43.145 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 277 Temperature: 1.200000 Total energy: -713.575414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.575414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.375414 (E_RNA) where: Base-Base interactions energy: -398.090 where: short stacking energy: -147.627 Base-Backbone interact. energy: 5.317 local terms energy: -196.602382 where: bonds (distance) C4'-P energy: -40.046 bonds (distance) P-C4' energy: -48.172 flat angles C4'-P-C4' energy: -34.926 flat angles P-C4'-P energy: -31.460 tors. eta vs tors. theta energy: -41.999 Dist. restrs. and SS energy: -124.200 (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: 4 ===================================== Write number: 277 Temperature: 1.250000 Total energy: -699.724855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.724855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.524855 (E_RNA) where: Base-Base interactions energy: -387.398 where: short stacking energy: -151.198 Base-Backbone interact. energy: 6.033 local terms energy: -194.160196 where: bonds (distance) C4'-P energy: -36.767 bonds (distance) P-C4' energy: -47.231 flat angles C4'-P-C4' energy: -35.274 flat angles P-C4'-P energy: -33.125 tors. eta vs tors. theta energy: -41.763 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 277 Temperature: 1.300000 Total energy: -700.332157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.332157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.132157 (E_RNA) where: Base-Base interactions energy: -388.644 where: short stacking energy: -145.709 Base-Backbone interact. energy: 4.910 local terms energy: -192.398189 where: bonds (distance) C4'-P energy: -37.732 bonds (distance) P-C4' energy: -44.833 flat angles C4'-P-C4' energy: -35.263 flat angles P-C4'-P energy: -33.007 tors. eta vs tors. theta energy: -41.564 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 277 Temperature: 1.350000 Total energy: -702.818299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.818299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.618299 (E_RNA) where: Base-Base interactions energy: -391.173 where: short stacking energy: -140.424 Base-Backbone interact. energy: 5.102 local terms energy: -192.547460 where: bonds (distance) C4'-P energy: -39.823 bonds (distance) P-C4' energy: -47.231 flat angles C4'-P-C4' energy: -35.747 flat angles P-C4'-P energy: -31.993 tors. eta vs tors. theta energy: -37.754 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 278 Temperature: 0.900000 Total energy: -722.644622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.644622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.444622 (E_RNA) where: Base-Base interactions energy: -405.826 where: short stacking energy: -149.319 Base-Backbone interact. energy: 5.226 local terms energy: -197.844587 where: bonds (distance) C4'-P energy: -39.653 bonds (distance) P-C4' energy: -47.692 flat angles C4'-P-C4' energy: -36.457 flat angles P-C4'-P energy: -33.068 tors. eta vs tors. theta energy: -40.975 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 278 Temperature: 0.950000 Total energy: -712.126995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.126995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.926995 (E_RNA) where: Base-Base interactions energy: -399.308 where: short stacking energy: -149.282 Base-Backbone interact. energy: 5.445 local terms energy: -194.063497 where: bonds (distance) C4'-P energy: -37.291 bonds (distance) P-C4' energy: -46.906 flat angles C4'-P-C4' energy: -35.468 flat angles P-C4'-P energy: -29.758 tors. eta vs tors. theta energy: -44.640 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 278 Temperature: 1.000000 Total energy: -715.447375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.447375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.247375 (E_RNA) where: Base-Base interactions energy: -398.673 where: short stacking energy: -153.627 Base-Backbone interact. energy: 5.951 local terms energy: -198.525488 where: bonds (distance) C4'-P energy: -38.552 bonds (distance) P-C4' energy: -47.492 flat angles C4'-P-C4' energy: -35.773 flat angles P-C4'-P energy: -34.161 tors. eta vs tors. theta energy: -42.547 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 278 Temperature: 1.050000 Total energy: -709.395988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.395988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.195988 (E_RNA) where: Base-Base interactions energy: -393.906 where: short stacking energy: -151.076 Base-Backbone interact. energy: 5.323 local terms energy: -196.612364 where: bonds (distance) C4'-P energy: -39.611 bonds (distance) P-C4' energy: -47.477 flat angles C4'-P-C4' energy: -36.009 flat angles P-C4'-P energy: -31.737 tors. eta vs tors. theta energy: -41.779 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 278 Temperature: 1.100000 Total energy: -708.381879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.381879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.181879 (E_RNA) where: Base-Base interactions energy: -398.856 where: short stacking energy: -153.722 Base-Backbone interact. energy: 5.408 local terms energy: -190.733458 where: bonds (distance) C4'-P energy: -37.443 bonds (distance) P-C4' energy: -45.695 flat angles C4'-P-C4' energy: -33.193 flat angles P-C4'-P energy: -32.586 tors. eta vs tors. theta energy: -41.817 Dist. restrs. and SS energy: -124.200 (S_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: 278 Temperature: 1.150000 Total energy: -710.009254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.009254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.809254 (E_RNA) where: Base-Base interactions energy: -395.164 where: short stacking energy: -153.769 Base-Backbone interact. energy: 6.285 local terms energy: -196.929913 where: bonds (distance) C4'-P energy: -39.397 bonds (distance) P-C4' energy: -47.428 flat angles C4'-P-C4' energy: -34.053 flat angles P-C4'-P energy: -32.969 tors. eta vs tors. theta energy: -43.084 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 278 Temperature: 1.200000 Total energy: -706.295089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.295089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.095089 (E_RNA) where: Base-Base interactions energy: -387.078 where: short stacking energy: -148.364 Base-Backbone interact. energy: 3.884 local terms energy: -198.901452 where: bonds (distance) C4'-P energy: -39.520 bonds (distance) P-C4' energy: -47.164 flat angles C4'-P-C4' energy: -34.861 flat angles P-C4'-P energy: -34.285 tors. eta vs tors. theta energy: -43.072 Dist. restrs. and SS energy: -124.200 (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: 6 ===================================== Write number: 278 Temperature: 1.250000 Total energy: -711.005357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.005357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.805357 (E_RNA) where: Base-Base interactions energy: -394.784 where: short stacking energy: -154.685 Base-Backbone interact. energy: 5.437 local terms energy: -197.459233 where: bonds (distance) C4'-P energy: -39.574 bonds (distance) P-C4' energy: -48.186 flat angles C4'-P-C4' energy: -35.963 flat angles P-C4'-P energy: -32.292 tors. eta vs tors. theta energy: -41.444 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 278 Temperature: 1.300000 Total energy: -699.859261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.859261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.659261 (E_RNA) where: Base-Base interactions energy: -389.384 where: short stacking energy: -144.556 Base-Backbone interact. energy: 5.920 local terms energy: -192.194719 where: bonds (distance) C4'-P energy: -39.611 bonds (distance) P-C4' energy: -46.372 flat angles C4'-P-C4' energy: -33.412 flat angles P-C4'-P energy: -31.718 tors. eta vs tors. theta energy: -41.081 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 278 Temperature: 1.350000 Total energy: -704.712915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.712915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.512915 (E_RNA) where: Base-Base interactions energy: -392.294 where: short stacking energy: -154.367 Base-Backbone interact. energy: 5.403 local terms energy: -193.622791 where: bonds (distance) C4'-P energy: -36.995 bonds (distance) P-C4' energy: -47.027 flat angles C4'-P-C4' energy: -34.999 flat angles P-C4'-P energy: -31.793 tors. eta vs tors. theta energy: -42.809 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 279 Temperature: 0.900000 Total energy: -721.156822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.156822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.956822 (E_RNA) where: Base-Base interactions energy: -405.173 where: short stacking energy: -149.726 Base-Backbone interact. energy: 5.296 local terms energy: -197.080066 where: bonds (distance) C4'-P energy: -39.637 bonds (distance) P-C4' energy: -47.689 flat angles C4'-P-C4' energy: -36.660 flat angles P-C4'-P energy: -31.903 tors. eta vs tors. theta energy: -41.192 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 279 Temperature: 0.950000 Total energy: -717.826169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.826169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.626169 (E_RNA) where: Base-Base interactions energy: -401.613 where: short stacking energy: -150.803 Base-Backbone interact. energy: 5.399 local terms energy: -197.412820 where: bonds (distance) C4'-P energy: -39.451 bonds (distance) P-C4' energy: -47.915 flat angles C4'-P-C4' energy: -36.160 flat angles P-C4'-P energy: -31.011 tors. eta vs tors. theta energy: -42.877 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 279 Temperature: 1.000000 Total energy: -708.355296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.355296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.155296 (E_RNA) where: Base-Base interactions energy: -394.248 where: short stacking energy: -150.140 Base-Backbone interact. energy: 5.406 local terms energy: -195.313944 where: bonds (distance) C4'-P energy: -39.876 bonds (distance) P-C4' energy: -47.397 flat angles C4'-P-C4' energy: -34.464 flat angles P-C4'-P energy: -32.147 tors. eta vs tors. theta energy: -41.430 Dist. restrs. and SS energy: -124.200 (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: 7 ===================================== Write number: 279 Temperature: 1.050000 Total energy: -715.213239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.213239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.013239 (E_RNA) where: Base-Base interactions energy: -392.680 where: short stacking energy: -154.079 Base-Backbone interact. energy: 2.582 local terms energy: -200.915053 where: bonds (distance) C4'-P energy: -40.100 bonds (distance) P-C4' energy: -48.179 flat angles C4'-P-C4' energy: -36.292 flat angles P-C4'-P energy: -33.342 tors. eta vs tors. theta energy: -43.002 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 279 Temperature: 1.100000 Total energy: -715.327640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.327640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.127640 (E_RNA) where: Base-Base interactions energy: -398.386 where: short stacking energy: -150.937 Base-Backbone interact. energy: 5.695 local terms energy: -198.437084 where: bonds (distance) C4'-P energy: -39.611 bonds (distance) P-C4' energy: -47.145 flat angles C4'-P-C4' energy: -36.537 flat angles P-C4'-P energy: -34.789 tors. eta vs tors. theta energy: -40.356 Dist. restrs. and SS energy: -124.200 (S_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: 279 Temperature: 1.150000 Total energy: -706.752516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.752516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.552516 (E_RNA) where: Base-Base interactions energy: -391.308 where: short stacking energy: -151.799 Base-Backbone interact. energy: 5.407 local terms energy: -196.651588 where: bonds (distance) C4'-P energy: -39.334 bonds (distance) P-C4' energy: -46.977 flat angles C4'-P-C4' energy: -36.114 flat angles P-C4'-P energy: -32.215 tors. eta vs tors. theta energy: -42.012 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 279 Temperature: 1.200000 Total energy: -704.512028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.512028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.312028 (E_RNA) where: Base-Base interactions energy: -398.177 where: short stacking energy: -149.543 Base-Backbone interact. energy: 6.552 local terms energy: -188.686913 where: bonds (distance) C4'-P energy: -37.186 bonds (distance) P-C4' energy: -47.161 flat angles C4'-P-C4' energy: -33.793 flat angles P-C4'-P energy: -25.673 tors. eta vs tors. theta energy: -44.875 Dist. restrs. and SS energy: -124.200 (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: 279 Temperature: 1.250000 Total energy: -708.720468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.720468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.520468 (E_RNA) where: Base-Base interactions energy: -391.683 where: short stacking energy: -150.238 Base-Backbone interact. energy: 4.391 local terms energy: -197.228135 where: bonds (distance) C4'-P energy: -39.487 bonds (distance) P-C4' energy: -47.033 flat angles C4'-P-C4' energy: -35.015 flat angles P-C4'-P energy: -33.221 tors. eta vs tors. theta energy: -42.472 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 279 Temperature: 1.300000 Total energy: -704.082076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.082076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.882076 (E_RNA) where: Base-Base interactions energy: -391.326 where: short stacking energy: -147.439 Base-Backbone interact. energy: 5.002 local terms energy: -193.557842 where: bonds (distance) C4'-P energy: -36.076 bonds (distance) P-C4' energy: -47.921 flat angles C4'-P-C4' energy: -35.748 flat angles P-C4'-P energy: -32.148 tors. eta vs tors. theta energy: -41.664 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 279 Temperature: 1.350000 Total energy: -709.483373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.483373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.283373 (E_RNA) where: Base-Base interactions energy: -392.107 where: short stacking energy: -153.652 Base-Backbone interact. energy: 5.316 local terms energy: -198.492254 where: bonds (distance) C4'-P energy: -40.054 bonds (distance) P-C4' energy: -47.918 flat angles C4'-P-C4' energy: -36.341 flat angles P-C4'-P energy: -30.553 tors. eta vs tors. theta energy: -43.626 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 280 Temperature: 0.900000 Total energy: -708.288842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.288842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.088842 (E_RNA) where: Base-Base interactions energy: -390.288 where: short stacking energy: -139.663 Base-Backbone interact. energy: 4.943 local terms energy: -198.743778 where: bonds (distance) C4'-P energy: -39.761 bonds (distance) P-C4' energy: -48.176 flat angles C4'-P-C4' energy: -36.230 flat angles P-C4'-P energy: -33.817 tors. eta vs tors. theta energy: -40.761 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 280 Temperature: 0.950000 Total energy: -719.091699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.091699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.891699 (E_RNA) where: Base-Base interactions energy: -405.112 where: short stacking energy: -146.187 Base-Backbone interact. energy: 4.818 local terms energy: -194.597693 where: bonds (distance) C4'-P energy: -39.451 bonds (distance) P-C4' energy: -46.576 flat angles C4'-P-C4' energy: -35.047 flat angles P-C4'-P energy: -33.450 tors. eta vs tors. theta energy: -40.075 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 280 Temperature: 1.000000 Total energy: -713.664677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.664677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.464677 (E_RNA) where: Base-Base interactions energy: -396.798 where: short stacking energy: -152.657 Base-Backbone interact. energy: 5.179 local terms energy: -197.845514 where: bonds (distance) C4'-P energy: -38.526 bonds (distance) P-C4' energy: -48.182 flat angles C4'-P-C4' energy: -35.701 flat angles P-C4'-P energy: -32.117 tors. eta vs tors. theta energy: -43.318 Dist. restrs. and SS energy: -124.200 (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: 3 ===================================== Write number: 280 Temperature: 1.050000 Total energy: -711.587236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.587236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.387236 (E_RNA) where: Base-Base interactions energy: -393.650 where: short stacking energy: -152.251 Base-Backbone interact. energy: 5.296 local terms energy: -199.033766 where: bonds (distance) C4'-P energy: -39.459 bonds (distance) P-C4' energy: -47.713 flat angles C4'-P-C4' energy: -35.575 flat angles P-C4'-P energy: -33.577 tors. eta vs tors. theta energy: -42.710 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 280 Temperature: 1.100000 Total energy: -710.172541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.172541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.972541 (E_RNA) where: Base-Base interactions energy: -397.983 where: short stacking energy: -150.635 Base-Backbone interact. energy: 4.932 local terms energy: -192.921007 where: bonds (distance) C4'-P energy: -37.136 bonds (distance) P-C4' energy: -44.713 flat angles C4'-P-C4' energy: -35.659 flat angles P-C4'-P energy: -31.518 tors. eta vs tors. theta energy: -43.895 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 280 Temperature: 1.150000 Total energy: -708.082106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.082106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.882106 (E_RNA) where: Base-Base interactions energy: -391.016 where: short stacking energy: -150.038 Base-Backbone interact. energy: 5.367 local terms energy: -198.232872 where: bonds (distance) C4'-P energy: -38.688 bonds (distance) P-C4' energy: -46.185 flat angles C4'-P-C4' energy: -36.850 flat angles P-C4'-P energy: -34.338 tors. eta vs tors. theta energy: -42.171 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 280 Temperature: 1.200000 Total energy: -711.446599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.446599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.246599 (E_RNA) where: Base-Base interactions energy: -395.138 where: short stacking energy: -153.526 Base-Backbone interact. energy: 5.330 local terms energy: -197.438955 where: bonds (distance) C4'-P energy: -37.996 bonds (distance) P-C4' energy: -46.360 flat angles C4'-P-C4' energy: -36.921 flat angles P-C4'-P energy: -33.491 tors. eta vs tors. theta energy: -42.671 Dist. restrs. and SS energy: -124.200 (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: 4 ===================================== Write number: 280 Temperature: 1.250000 Total energy: -712.481224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.481224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.281224 (E_RNA) where: Base-Base interactions energy: -397.901 where: short stacking energy: -148.174 Base-Backbone interact. energy: 5.364 local terms energy: -195.743941 where: bonds (distance) C4'-P energy: -40.124 bonds (distance) P-C4' energy: -45.772 flat angles C4'-P-C4' energy: -34.484 flat angles P-C4'-P energy: -33.214 tors. eta vs tors. theta energy: -42.149 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 280 Temperature: 1.300000 Total energy: -712.788894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.788894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.588894 (E_RNA) where: Base-Base interactions energy: -399.723 where: short stacking energy: -147.994 Base-Backbone interact. energy: 5.343 local terms energy: -194.208686 where: bonds (distance) C4'-P energy: -38.449 bonds (distance) P-C4' energy: -48.172 flat angles C4'-P-C4' energy: -34.083 flat angles P-C4'-P energy: -33.349 tors. eta vs tors. theta energy: -40.156 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 280 Temperature: 1.350000 Total energy: -706.712367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.712367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.512367 (E_RNA) where: Base-Base interactions energy: -390.885 where: short stacking energy: -153.078 Base-Backbone interact. energy: 5.284 local terms energy: -196.911958 where: bonds (distance) C4'-P energy: -39.317 bonds (distance) P-C4' energy: -46.533 flat angles C4'-P-C4' energy: -35.196 flat angles P-C4'-P energy: -33.062 tors. eta vs tors. theta energy: -42.805 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 281 Temperature: 0.900000 Total energy: -715.262644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.262644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.062644 (E_RNA) where: Base-Base interactions energy: -398.031 where: short stacking energy: -148.640 Base-Backbone interact. energy: 4.748 local terms energy: -197.779205 where: bonds (distance) C4'-P energy: -40.249 bonds (distance) P-C4' energy: -46.403 flat angles C4'-P-C4' energy: -36.333 flat angles P-C4'-P energy: -30.898 tors. eta vs tors. theta energy: -43.897 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 281 Temperature: 0.950000 Total energy: -723.863601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.863601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.663601 (E_RNA) where: Base-Base interactions energy: -413.035 where: short stacking energy: -145.544 Base-Backbone interact. energy: 4.747 local terms energy: -191.375465 where: bonds (distance) C4'-P energy: -38.411 bonds (distance) P-C4' energy: -47.400 flat angles C4'-P-C4' energy: -31.840 flat angles P-C4'-P energy: -33.012 tors. eta vs tors. theta energy: -40.713 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 281 Temperature: 1.000000 Total energy: -715.224072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.224072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.024072 (E_RNA) where: Base-Base interactions energy: -396.556 where: short stacking energy: -154.464 Base-Backbone interact. energy: 4.491 local terms energy: -198.959399 where: bonds (distance) C4'-P energy: -39.893 bonds (distance) P-C4' energy: -47.238 flat angles C4'-P-C4' energy: -36.689 flat angles P-C4'-P energy: -32.798 tors. eta vs tors. theta energy: -42.341 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 281 Temperature: 1.050000 Total energy: -715.766475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.766475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.566475 (E_RNA) where: Base-Base interactions energy: -400.927 where: short stacking energy: -155.029 Base-Backbone interact. energy: 5.449 local terms energy: -196.088883 where: bonds (distance) C4'-P energy: -38.633 bonds (distance) P-C4' energy: -47.946 flat angles C4'-P-C4' energy: -32.877 flat angles P-C4'-P energy: -33.258 tors. eta vs tors. theta energy: -43.375 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 281 Temperature: 1.100000 Total energy: -713.660341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.660341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.460341 (E_RNA) where: Base-Base interactions energy: -395.204 where: short stacking energy: -152.802 Base-Backbone interact. energy: 5.132 local terms energy: -199.388331 where: bonds (distance) C4'-P energy: -40.046 bonds (distance) P-C4' energy: -47.707 flat angles C4'-P-C4' energy: -35.372 flat angles P-C4'-P energy: -32.820 tors. eta vs tors. theta energy: -43.443 Dist. restrs. and SS energy: -124.200 (S_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: 281 Temperature: 1.150000 Total energy: -709.923957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.923957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.723957 (E_RNA) where: Base-Base interactions energy: -390.946 where: short stacking energy: -149.371 Base-Backbone interact. energy: 3.997 local terms energy: -198.774644 where: bonds (distance) C4'-P energy: -39.077 bonds (distance) P-C4' energy: -48.176 flat angles C4'-P-C4' energy: -35.568 flat angles P-C4'-P energy: -33.363 tors. eta vs tors. theta energy: -42.591 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 281 Temperature: 1.200000 Total energy: -708.916508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.916508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.716508 (E_RNA) where: Base-Base interactions energy: -393.540 where: short stacking energy: -148.425 Base-Backbone interact. energy: 5.263 local terms energy: -196.438667 where: bonds (distance) C4'-P energy: -40.232 bonds (distance) P-C4' energy: -46.483 flat angles C4'-P-C4' energy: -35.840 flat angles P-C4'-P energy: -31.192 tors. eta vs tors. theta energy: -42.691 Dist. restrs. and SS energy: -124.200 (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: 9 ===================================== Write number: 281 Temperature: 1.250000 Total energy: -705.557954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.557954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.357954 (E_RNA) where: Base-Base interactions energy: -390.478 where: short stacking energy: -150.210 Base-Backbone interact. energy: 5.247 local terms energy: -196.126748 where: bonds (distance) C4'-P energy: -39.495 bonds (distance) P-C4' energy: -45.899 flat angles C4'-P-C4' energy: -35.752 flat angles P-C4'-P energy: -31.926 tors. eta vs tors. theta energy: -43.055 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 281 Temperature: 1.300000 Total energy: -704.618738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.618738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.418738 (E_RNA) where: Base-Base interactions energy: -388.459 where: short stacking energy: -145.552 Base-Backbone interact. energy: 4.677 local terms energy: -196.636613 where: bonds (distance) C4'-P energy: -38.597 bonds (distance) P-C4' energy: -47.033 flat angles C4'-P-C4' energy: -35.167 flat angles P-C4'-P energy: -34.460 tors. eta vs tors. theta energy: -41.378 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 281 Temperature: 1.350000 Total energy: -702.818649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.818649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.618649 (E_RNA) where: Base-Base interactions energy: -390.037 where: short stacking energy: -152.984 Base-Backbone interact. energy: 5.232 local terms energy: -193.813983 where: bonds (distance) C4'-P energy: -39.823 bonds (distance) P-C4' energy: -46.344 flat angles C4'-P-C4' energy: -35.208 flat angles P-C4'-P energy: -30.523 tors. eta vs tors. theta energy: -41.916 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 282 Temperature: 0.900000 Total energy: -722.992414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.992414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.792414 (E_RNA) where: Base-Base interactions energy: -405.166 where: short stacking energy: -148.558 Base-Backbone interact. energy: 5.214 local terms energy: -198.840585 where: bonds (distance) C4'-P energy: -40.071 bonds (distance) P-C4' energy: -47.489 flat angles C4'-P-C4' energy: -36.111 flat angles P-C4'-P energy: -34.176 tors. eta vs tors. theta energy: -40.994 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 282 Temperature: 0.950000 Total energy: -714.124152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.124152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.924152 (E_RNA) where: Base-Base interactions energy: -395.182 where: short stacking energy: -152.201 Base-Backbone interact. energy: 4.854 local terms energy: -199.595960 where: bonds (distance) C4'-P energy: -39.744 bonds (distance) P-C4' energy: -48.179 flat angles C4'-P-C4' energy: -36.541 flat angles P-C4'-P energy: -33.031 tors. eta vs tors. theta energy: -42.100 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 282 Temperature: 1.000000 Total energy: -715.696656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.696656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.496656 (E_RNA) where: Base-Base interactions energy: -395.678 where: short stacking energy: -154.433 Base-Backbone interact. energy: 5.069 local terms energy: -200.888219 where: bonds (distance) C4'-P energy: -40.240 bonds (distance) P-C4' energy: -47.682 flat angles C4'-P-C4' energy: -36.709 flat angles P-C4'-P energy: -33.110 tors. eta vs tors. theta energy: -43.147 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 282 Temperature: 1.050000 Total energy: -713.346685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.346685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.146685 (E_RNA) where: Base-Base interactions energy: -401.160 where: short stacking energy: -152.479 Base-Backbone interact. energy: 5.358 local terms energy: -193.345188 where: bonds (distance) C4'-P energy: -36.904 bonds (distance) P-C4' energy: -47.707 flat angles C4'-P-C4' energy: -35.376 flat angles P-C4'-P energy: -31.543 tors. eta vs tors. theta energy: -41.816 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 282 Temperature: 1.100000 Total energy: -706.369230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.369230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.169230 (E_RNA) where: Base-Base interactions energy: -387.974 where: short stacking energy: -152.993 Base-Backbone interact. energy: 5.447 local terms energy: -199.641726 where: bonds (distance) C4'-P energy: -39.387 bonds (distance) P-C4' energy: -47.921 flat angles C4'-P-C4' energy: -36.010 flat angles P-C4'-P energy: -32.780 tors. eta vs tors. theta energy: -43.544 Dist. restrs. and SS energy: -124.200 (S_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: 282 Temperature: 1.150000 Total energy: -711.520430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.520430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.320430 (E_RNA) where: Base-Base interactions energy: -395.546 where: short stacking energy: -154.744 Base-Backbone interact. energy: 4.703 local terms energy: -196.477894 where: bonds (distance) C4'-P energy: -37.736 bonds (distance) P-C4' energy: -46.382 flat angles C4'-P-C4' energy: -35.783 flat angles P-C4'-P energy: -33.584 tors. eta vs tors. theta energy: -42.994 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 282 Temperature: 1.200000 Total energy: -707.702309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.702309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.502309 (E_RNA) where: Base-Base interactions energy: -392.245 where: short stacking energy: -145.978 Base-Backbone interact. energy: 5.297 local terms energy: -196.554620 where: bonds (distance) C4'-P energy: -38.493 bonds (distance) P-C4' energy: -47.692 flat angles C4'-P-C4' energy: -34.969 flat angles P-C4'-P energy: -33.030 tors. eta vs tors. theta energy: -42.371 Dist. restrs. and SS energy: -124.200 (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: 10 ===================================== Write number: 282 Temperature: 1.250000 Total energy: -699.543485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.543485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.343485 (E_RNA) where: Base-Base interactions energy: -385.655 where: short stacking energy: -143.744 Base-Backbone interact. energy: 5.350 local terms energy: -195.038745 where: bonds (distance) C4'-P energy: -40.580 bonds (distance) P-C4' energy: -47.921 flat angles C4'-P-C4' energy: -33.543 flat angles P-C4'-P energy: -30.379 tors. eta vs tors. theta energy: -42.615 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 282 Temperature: 1.300000 Total energy: -708.401839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.401839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.201839 (E_RNA) where: Base-Base interactions energy: -393.720 where: short stacking energy: -146.421 Base-Backbone interact. energy: 5.125 local terms energy: -195.606178 where: bonds (distance) C4'-P energy: -39.503 bonds (distance) P-C4' energy: -47.939 flat angles C4'-P-C4' energy: -33.621 flat angles P-C4'-P energy: -33.279 tors. eta vs tors. theta energy: -41.263 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 282 Temperature: 1.350000 Total energy: -709.074239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.074239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.874239 (E_RNA) where: Base-Base interactions energy: -393.870 where: short stacking energy: -152.996 Base-Backbone interact. energy: 4.975 local terms energy: -195.978757 where: bonds (distance) C4'-P energy: -39.823 bonds (distance) P-C4' energy: -47.682 flat angles C4'-P-C4' energy: -36.151 flat angles P-C4'-P energy: -30.128 tors. eta vs tors. theta energy: -42.195 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 283 Temperature: 0.900000 Total energy: -723.177466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.177466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.977466 (E_RNA) where: Base-Base interactions energy: -406.746 where: short stacking energy: -149.124 Base-Backbone interact. energy: 5.179 local terms energy: -197.410287 where: bonds (distance) C4'-P energy: -39.049 bonds (distance) P-C4' energy: -47.717 flat angles C4'-P-C4' energy: -34.826 flat angles P-C4'-P energy: -34.685 tors. eta vs tors. theta energy: -41.133 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 283 Temperature: 0.950000 Total energy: -721.165064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.165064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.965064 (E_RNA) where: Base-Base interactions energy: -404.809 where: short stacking energy: -148.900 Base-Backbone interact. energy: 5.219 local terms energy: -197.375399 where: bonds (distance) C4'-P energy: -39.289 bonds (distance) P-C4' energy: -47.664 flat angles C4'-P-C4' energy: -36.742 flat angles P-C4'-P energy: -32.757 tors. eta vs tors. theta energy: -40.923 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 283 Temperature: 1.000000 Total energy: -718.020643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.020643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.820643 (E_RNA) where: Base-Base interactions energy: -403.082 where: short stacking energy: -154.883 Base-Backbone interact. energy: 5.438 local terms energy: -196.176651 where: bonds (distance) C4'-P energy: -40.340 bonds (distance) P-C4' energy: -47.235 flat angles C4'-P-C4' energy: -32.922 flat angles P-C4'-P energy: -30.752 tors. eta vs tors. theta energy: -44.928 Dist. restrs. and SS energy: -124.200 (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: 283 Temperature: 1.050000 Total energy: -713.628846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.628846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.428846 (E_RNA) where: Base-Base interactions energy: -401.581 where: short stacking energy: -147.957 Base-Backbone interact. energy: 5.299 local terms energy: -193.146383 where: bonds (distance) C4'-P energy: -40.294 bonds (distance) P-C4' energy: -48.176 flat angles C4'-P-C4' energy: -36.714 flat angles P-C4'-P energy: -27.563 tors. eta vs tors. theta energy: -40.400 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 283 Temperature: 1.100000 Total energy: -709.876926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.876926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.676926 (E_RNA) where: Base-Base interactions energy: -388.773 where: short stacking energy: -152.031 Base-Backbone interact. energy: 5.330 local terms energy: -202.233725 where: bonds (distance) C4'-P energy: -40.108 bonds (distance) P-C4' energy: -48.179 flat angles C4'-P-C4' energy: -36.591 flat angles P-C4'-P energy: -34.967 tors. eta vs tors. theta energy: -42.388 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 283 Temperature: 1.150000 Total energy: -717.414360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.414360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.214360 (E_RNA) where: Base-Base interactions energy: -401.589 where: short stacking energy: -146.738 Base-Backbone interact. energy: 5.237 local terms energy: -196.862922 where: bonds (distance) C4'-P energy: -40.046 bonds (distance) P-C4' energy: -47.231 flat angles C4'-P-C4' energy: -34.559 flat angles P-C4'-P energy: -33.724 tors. eta vs tors. theta energy: -41.303 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 283 Temperature: 1.200000 Total energy: -708.267789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.267789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.067789 (E_RNA) where: Base-Base interactions energy: -395.475 where: short stacking energy: -145.596 Base-Backbone interact. energy: 5.342 local terms energy: -193.935095 where: bonds (distance) C4'-P energy: -39.387 bonds (distance) P-C4' energy: -47.456 flat angles C4'-P-C4' energy: -34.518 flat angles P-C4'-P energy: -30.890 tors. eta vs tors. theta energy: -41.684 Dist. restrs. and SS energy: -124.200 (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: 6 ===================================== Write number: 283 Temperature: 1.250000 Total energy: -704.123584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.123584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.923584 (E_RNA) where: Base-Base interactions energy: -389.737 where: short stacking energy: -147.113 Base-Backbone interact. energy: 5.193 local terms energy: -195.379337 where: bonds (distance) C4'-P energy: -38.436 bonds (distance) P-C4' energy: -48.182 flat angles C4'-P-C4' energy: -35.038 flat angles P-C4'-P energy: -31.855 tors. eta vs tors. theta energy: -41.868 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 283 Temperature: 1.300000 Total energy: -716.006625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.006625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.806625 (E_RNA) where: Base-Base interactions energy: -401.033 where: short stacking energy: -145.761 Base-Backbone interact. energy: 5.219 local terms energy: -195.992153 where: bonds (distance) C4'-P energy: -38.854 bonds (distance) P-C4' energy: -47.671 flat angles C4'-P-C4' energy: -34.466 flat angles P-C4'-P energy: -32.967 tors. eta vs tors. theta energy: -42.034 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 283 Temperature: 1.350000 Total energy: -702.682398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.682398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.482398 (E_RNA) where: Base-Base interactions energy: -389.388 where: short stacking energy: -144.460 Base-Backbone interact. energy: 5.220 local terms energy: -194.314172 where: bonds (distance) C4'-P energy: -39.602 bonds (distance) P-C4' energy: -46.611 flat angles C4'-P-C4' energy: -35.806 flat angles P-C4'-P energy: -31.723 tors. eta vs tors. theta energy: -40.571 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 284 Temperature: 0.900000 Total energy: -722.440042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.440042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.240042 (E_RNA) where: Base-Base interactions energy: -404.961 where: short stacking energy: -147.364 Base-Backbone interact. energy: 5.212 local terms energy: -198.491015 where: bonds (distance) C4'-P energy: -40.001 bonds (distance) P-C4' energy: -47.710 flat angles C4'-P-C4' energy: -35.207 flat angles P-C4'-P energy: -33.092 tors. eta vs tors. theta energy: -42.481 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 284 Temperature: 0.950000 Total energy: -723.008600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.008600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.808600 (E_RNA) where: Base-Base interactions energy: -405.412 where: short stacking energy: -147.211 Base-Backbone interact. energy: 5.327 local terms energy: -198.723831 where: bonds (distance) C4'-P energy: -40.464 bonds (distance) P-C4' energy: -48.182 flat angles C4'-P-C4' energy: -36.185 flat angles P-C4'-P energy: -32.477 tors. eta vs tors. theta energy: -41.415 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 284 Temperature: 1.000000 Total energy: -711.967363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.967363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.767363 (E_RNA) where: Base-Base interactions energy: -396.063 where: short stacking energy: -147.602 Base-Backbone interact. energy: 4.727 local terms energy: -196.430680 where: bonds (distance) C4'-P energy: -39.102 bonds (distance) P-C4' energy: -47.918 flat angles C4'-P-C4' energy: -34.433 flat angles P-C4'-P energy: -33.065 tors. eta vs tors. theta energy: -41.913 Dist. restrs. and SS energy: -124.200 (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: 284 Temperature: 1.050000 Total energy: -711.185635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.185635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.985635 (E_RNA) where: Base-Base interactions energy: -396.863 where: short stacking energy: -151.233 Base-Backbone interact. energy: 6.258 local terms energy: -196.381106 where: bonds (distance) C4'-P energy: -36.589 bonds (distance) P-C4' energy: -47.943 flat angles C4'-P-C4' energy: -35.733 flat angles P-C4'-P energy: -31.616 tors. eta vs tors. theta energy: -44.500 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 284 Temperature: 1.100000 Total energy: -708.740208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.740208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.540208 (E_RNA) where: Base-Base interactions energy: -392.794 where: short stacking energy: -151.827 Base-Backbone interact. energy: 5.345 local terms energy: -197.091952 where: bonds (distance) C4'-P energy: -38.170 bonds (distance) P-C4' energy: -47.492 flat angles C4'-P-C4' energy: -35.388 flat angles P-C4'-P energy: -33.988 tors. eta vs tors. theta energy: -42.053 Dist. restrs. and SS energy: -124.200 (S_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: 284 Temperature: 1.150000 Total energy: -706.619446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.619446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.419446 (E_RNA) where: Base-Base interactions energy: -396.439 where: short stacking energy: -145.411 Base-Backbone interact. energy: 5.310 local terms energy: -191.290801 where: bonds (distance) C4'-P energy: -40.054 bonds (distance) P-C4' energy: -47.216 flat angles C4'-P-C4' energy: -33.894 flat angles P-C4'-P energy: -32.186 tors. eta vs tors. theta energy: -37.940 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 284 Temperature: 1.200000 Total energy: -704.700933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.700933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.500933 (E_RNA) where: Base-Base interactions energy: -388.393 where: short stacking energy: -147.371 Base-Backbone interact. energy: 5.276 local terms energy: -197.384107 where: bonds (distance) C4'-P energy: -39.727 bonds (distance) P-C4' energy: -47.259 flat angles C4'-P-C4' energy: -36.405 flat angles P-C4'-P energy: -30.600 tors. eta vs tors. theta energy: -43.393 Dist. restrs. and SS energy: -124.200 (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: 6 ===================================== Write number: 284 Temperature: 1.250000 Total energy: -701.002751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.002751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.802751 (E_RNA) where: Base-Base interactions energy: -390.054 where: short stacking energy: -147.414 Base-Backbone interact. energy: 5.207 local terms energy: -191.955548 where: bonds (distance) C4'-P energy: -39.271 bonds (distance) P-C4' energy: -47.263 flat angles C4'-P-C4' energy: -32.305 flat angles P-C4'-P energy: -29.509 tors. eta vs tors. theta energy: -43.608 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 284 Temperature: 1.300000 Total energy: -702.342772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.342772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.142772 (E_RNA) where: Base-Base interactions energy: -389.576 where: short stacking energy: -152.498 Base-Backbone interact. energy: 5.395 local terms energy: -193.961969 where: bonds (distance) C4'-P energy: -35.806 bonds (distance) P-C4' energy: -47.496 flat angles C4'-P-C4' energy: -34.989 flat angles P-C4'-P energy: -32.796 tors. eta vs tors. theta energy: -42.876 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 284 Temperature: 1.350000 Total energy: -702.260321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.260321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.060321 (E_RNA) where: Base-Base interactions energy: -390.542 where: short stacking energy: -149.926 Base-Backbone interact. energy: 5.411 local terms energy: -192.928714 where: bonds (distance) C4'-P energy: -37.331 bonds (distance) P-C4' energy: -47.943 flat angles C4'-P-C4' energy: -36.217 flat angles P-C4'-P energy: -30.090 tors. eta vs tors. theta energy: -41.348 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 285 Temperature: 0.900000 Total energy: -724.749455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.749455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.549455 (E_RNA) where: Base-Base interactions energy: -407.599 where: short stacking energy: -149.326 Base-Backbone interact. energy: 5.997 local terms energy: -198.946834 where: bonds (distance) C4'-P energy: -39.938 bonds (distance) P-C4' energy: -47.915 flat angles C4'-P-C4' energy: -36.969 flat angles P-C4'-P energy: -33.182 tors. eta vs tors. theta energy: -40.943 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 285 Temperature: 0.950000 Total energy: -722.096645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.096645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.896645 (E_RNA) where: Base-Base interactions energy: -404.031 where: short stacking energy: -149.502 Base-Backbone interact. energy: 5.254 local terms energy: -199.119697 where: bonds (distance) C4'-P energy: -39.032 bonds (distance) P-C4' energy: -47.198 flat angles C4'-P-C4' energy: -36.843 flat angles P-C4'-P energy: -34.600 tors. eta vs tors. theta energy: -41.447 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 285 Temperature: 1.000000 Total energy: -713.524949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.524949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.324949 (E_RNA) where: Base-Base interactions energy: -396.928 where: short stacking energy: -154.238 Base-Backbone interact. energy: 5.378 local terms energy: -197.774851 where: bonds (distance) C4'-P energy: -38.721 bonds (distance) P-C4' energy: -47.489 flat angles C4'-P-C4' energy: -37.063 flat angles P-C4'-P energy: -32.859 tors. eta vs tors. theta energy: -41.643 Dist. restrs. and SS energy: -124.200 (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: 285 Temperature: 1.050000 Total energy: -713.116114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.116114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.916114 (E_RNA) where: Base-Base interactions energy: -398.220 where: short stacking energy: -154.821 Base-Backbone interact. energy: 4.689 local terms energy: -195.384840 where: bonds (distance) C4'-P energy: -40.580 bonds (distance) P-C4' energy: -44.615 flat angles C4'-P-C4' energy: -36.168 flat angles P-C4'-P energy: -30.429 tors. eta vs tors. theta energy: -43.594 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 285 Temperature: 1.100000 Total energy: -706.120005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.120005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.920005 (E_RNA) where: Base-Base interactions energy: -392.583 where: short stacking energy: -150.005 Base-Backbone interact. energy: 4.170 local terms energy: -193.507650 where: bonds (distance) C4'-P energy: -38.112 bonds (distance) P-C4' energy: -46.872 flat angles C4'-P-C4' energy: -33.227 flat angles P-C4'-P energy: -34.759 tors. eta vs tors. theta energy: -40.537 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 285 Temperature: 1.150000 Total energy: -710.590947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.590947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.390947 (E_RNA) where: Base-Base interactions energy: -394.315 where: short stacking energy: -152.314 Base-Backbone interact. energy: 4.361 local terms energy: -196.437484 where: bonds (distance) C4'-P energy: -38.374 bonds (distance) P-C4' energy: -47.164 flat angles C4'-P-C4' energy: -36.112 flat angles P-C4'-P energy: -34.005 tors. eta vs tors. theta energy: -40.784 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 285 Temperature: 1.200000 Total energy: -701.287605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.287605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.087605 (E_RNA) where: Base-Base interactions energy: -385.034 where: short stacking energy: -148.380 Base-Backbone interact. energy: 5.328 local terms energy: -197.381499 where: bonds (distance) C4'-P energy: -39.831 bonds (distance) P-C4' energy: -47.682 flat angles C4'-P-C4' energy: -35.932 flat angles P-C4'-P energy: -34.022 tors. eta vs tors. theta energy: -39.915 Dist. restrs. and SS energy: -124.200 (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: 4 ===================================== Write number: 285 Temperature: 1.250000 Total energy: -704.993801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.993801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.793801 (E_RNA) where: Base-Base interactions energy: -392.501 where: short stacking energy: -149.139 Base-Backbone interact. energy: 5.293 local terms energy: -193.585699 where: bonds (distance) C4'-P energy: -39.769 bonds (distance) P-C4' energy: -47.492 flat angles C4'-P-C4' energy: -33.710 flat angles P-C4'-P energy: -32.273 tors. eta vs tors. theta energy: -40.342 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 285 Temperature: 1.300000 Total energy: -700.587099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.587099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.387099 (E_RNA) where: Base-Base interactions energy: -385.466 where: short stacking energy: -146.915 Base-Backbone interact. energy: 5.406 local terms energy: -196.326575 where: bonds (distance) C4'-P energy: -39.147 bonds (distance) P-C4' energy: -48.176 flat angles C4'-P-C4' energy: -33.846 flat angles P-C4'-P energy: -33.302 tors. eta vs tors. theta energy: -41.855 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 285 Temperature: 1.350000 Total energy: -703.289612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.289612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.089612 (E_RNA) where: Base-Base interactions energy: -391.744 where: short stacking energy: -149.334 Base-Backbone interact. energy: 5.450 local terms energy: -192.795499 where: bonds (distance) C4'-P energy: -39.343 bonds (distance) P-C4' energy: -48.172 flat angles C4'-P-C4' energy: -33.783 flat angles P-C4'-P energy: -33.057 tors. eta vs tors. theta energy: -38.441 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 286 Temperature: 0.900000 Total energy: -723.453842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.453842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.253842 (E_RNA) where: Base-Base interactions energy: -403.652 where: short stacking energy: -148.869 Base-Backbone interact. energy: 5.276 local terms energy: -200.877761 where: bonds (distance) C4'-P energy: -40.162 bonds (distance) P-C4' energy: -47.164 flat angles C4'-P-C4' energy: -36.984 flat angles P-C4'-P energy: -34.763 tors. eta vs tors. theta energy: -41.805 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 286 Temperature: 0.950000 Total energy: -719.206256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.206256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.006256 (E_RNA) where: Base-Base interactions energy: -402.575 where: short stacking energy: -144.352 Base-Backbone interact. energy: 5.257 local terms energy: -197.688167 where: bonds (distance) C4'-P energy: -40.232 bonds (distance) P-C4' energy: -48.179 flat angles C4'-P-C4' energy: -35.387 flat angles P-C4'-P energy: -32.730 tors. eta vs tors. theta energy: -41.160 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 286 Temperature: 1.000000 Total energy: -714.549290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.549290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.349290 (E_RNA) where: Base-Base interactions energy: -399.752 where: short stacking energy: -154.206 Base-Backbone interact. energy: 5.339 local terms energy: -195.936496 where: bonds (distance) C4'-P energy: -38.667 bonds (distance) P-C4' energy: -47.710 flat angles C4'-P-C4' energy: -35.495 flat angles P-C4'-P energy: -32.007 tors. eta vs tors. theta energy: -42.057 Dist. restrs. and SS energy: -124.200 (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: 1 ===================================== Write number: 286 Temperature: 1.050000 Total energy: -706.553177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.553177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.353177 (E_RNA) where: Base-Base interactions energy: -390.274 where: short stacking energy: -152.255 Base-Backbone interact. energy: 6.225 local terms energy: -198.304057 where: bonds (distance) C4'-P energy: -39.885 bonds (distance) P-C4' energy: -47.489 flat angles C4'-P-C4' energy: -35.940 flat angles P-C4'-P energy: -33.159 tors. eta vs tors. theta energy: -41.832 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 286 Temperature: 1.100000 Total energy: -717.226802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.226802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.026802 (E_RNA) where: Base-Base interactions energy: -400.088 where: short stacking energy: -157.333 Base-Backbone interact. energy: 5.460 local terms energy: -198.399323 where: bonds (distance) C4'-P energy: -39.752 bonds (distance) P-C4' energy: -47.939 flat angles C4'-P-C4' energy: -35.747 flat angles P-C4'-P energy: -33.315 tors. eta vs tors. theta energy: -41.646 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 286 Temperature: 1.150000 Total energy: -708.048751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.048751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.848751 (E_RNA) where: Base-Base interactions energy: -393.266 where: short stacking energy: -156.051 Base-Backbone interact. energy: 5.273 local terms energy: -195.855141 where: bonds (distance) C4'-P energy: -37.682 bonds (distance) P-C4' energy: -47.449 flat angles C4'-P-C4' energy: -34.091 flat angles P-C4'-P energy: -34.206 tors. eta vs tors. theta energy: -42.427 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 286 Temperature: 1.200000 Total energy: -707.184815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.184815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.984815 (E_RNA) where: Base-Base interactions energy: -395.131 where: short stacking energy: -145.436 Base-Backbone interact. energy: 5.359 local terms energy: -193.211850 where: bonds (distance) C4'-P energy: -39.909 bonds (distance) P-C4' energy: -46.765 flat angles C4'-P-C4' energy: -35.557 flat angles P-C4'-P energy: -30.588 tors. eta vs tors. theta energy: -40.391 Dist. restrs. and SS energy: -124.200 (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: 9 ===================================== Write number: 286 Temperature: 1.250000 Total energy: -697.304492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.304492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.104492 (E_RNA) where: Base-Base interactions energy: -383.513 where: short stacking energy: -143.961 Base-Backbone interact. energy: 5.318 local terms energy: -194.909296 where: bonds (distance) C4'-P energy: -39.876 bonds (distance) P-C4' energy: -46.875 flat angles C4'-P-C4' energy: -35.276 flat angles P-C4'-P energy: -32.813 tors. eta vs tors. theta energy: -40.069 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 286 Temperature: 1.300000 Total energy: -709.399901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.399901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.199901 (E_RNA) where: Base-Base interactions energy: -394.193 where: short stacking energy: -142.272 Base-Backbone interact. energy: 4.646 local terms energy: -195.653143 where: bonds (distance) C4'-P energy: -39.761 bonds (distance) P-C4' energy: -47.481 flat angles C4'-P-C4' energy: -36.463 flat angles P-C4'-P energy: -30.426 tors. eta vs tors. theta energy: -41.523 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 286 Temperature: 1.350000 Total energy: -704.763280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.763280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.563280 (E_RNA) where: Base-Base interactions energy: -392.100 where: short stacking energy: -141.974 Base-Backbone interact. energy: 5.452 local terms energy: -193.915084 where: bonds (distance) C4'-P energy: -39.744 bonds (distance) P-C4' energy: -47.259 flat angles C4'-P-C4' energy: -34.821 flat angles P-C4'-P energy: -31.944 tors. eta vs tors. theta energy: -40.147 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 287 Temperature: 0.900000 Total energy: -725.628776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.628776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.428776 (E_RNA) where: Base-Base interactions energy: -408.965 where: short stacking energy: -150.272 Base-Backbone interact. energy: 5.236 local terms energy: -197.700407 where: bonds (distance) C4'-P energy: -40.365 bonds (distance) P-C4' energy: -47.477 flat angles C4'-P-C4' energy: -36.326 flat angles P-C4'-P energy: -31.538 tors. eta vs tors. theta energy: -41.995 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 287 Temperature: 0.950000 Total energy: -717.723259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.723259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.523259 (E_RNA) where: Base-Base interactions energy: -396.916 where: short stacking energy: -153.748 Base-Backbone interact. energy: 3.561 local terms energy: -200.168962 where: bonds (distance) C4'-P energy: -40.046 bonds (distance) P-C4' energy: -47.259 flat angles C4'-P-C4' energy: -34.797 flat angles P-C4'-P energy: -34.534 tors. eta vs tors. theta energy: -43.533 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 287 Temperature: 1.000000 Total energy: -721.097779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.097779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.897779 (E_RNA) where: Base-Base interactions energy: -404.727 where: short stacking energy: -149.493 Base-Backbone interact. energy: 5.283 local terms energy: -197.453665 where: bonds (distance) C4'-P energy: -40.580 bonds (distance) P-C4' energy: -47.023 flat angles C4'-P-C4' energy: -36.044 flat angles P-C4'-P energy: -31.707 tors. eta vs tors. theta energy: -42.100 Dist. restrs. and SS energy: -124.200 (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: 3 ===================================== Write number: 287 Temperature: 1.050000 Total energy: -714.470118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.470118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.270118 (E_RNA) where: Base-Base interactions energy: -396.913 where: short stacking energy: -153.004 Base-Backbone interact. energy: 5.317 local terms energy: -198.673779 where: bonds (distance) C4'-P energy: -39.139 bonds (distance) P-C4' energy: -47.403 flat angles C4'-P-C4' energy: -36.950 flat angles P-C4'-P energy: -32.705 tors. eta vs tors. theta energy: -42.477 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 287 Temperature: 1.100000 Total energy: -706.189647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.189647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.989647 (E_RNA) where: Base-Base interactions energy: -394.842 where: short stacking energy: -141.484 Base-Backbone interact. energy: 5.006 local terms energy: -192.153822 where: bonds (distance) C4'-P energy: -39.085 bonds (distance) P-C4' energy: -46.809 flat angles C4'-P-C4' energy: -33.996 flat angles P-C4'-P energy: -33.621 tors. eta vs tors. theta energy: -38.643 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. 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: -725.492157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.492157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.292157 (E_RNA) where: Base-Base interactions energy: -407.828 where: short stacking energy: -148.700 Base-Backbone interact. energy: 4.880 local terms energy: -198.343943 where: bonds (distance) C4'-P energy: -38.688 bonds (distance) P-C4' energy: -46.199 flat angles C4'-P-C4' energy: -36.393 flat angles P-C4'-P energy: -34.702 tors. eta vs tors. theta energy: -42.361 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 287 Temperature: 1.200000 Total energy: -707.992755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.992755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.792755 (E_RNA) where: Base-Base interactions energy: -392.194 where: short stacking energy: -152.982 Base-Backbone interact. energy: 5.350 local terms energy: -196.948901 where: bonds (distance) C4'-P energy: -39.218 bonds (distance) P-C4' energy: -48.172 flat angles C4'-P-C4' energy: -33.947 flat angles P-C4'-P energy: -32.123 tors. eta vs tors. theta energy: -43.490 Dist. restrs. and SS energy: -124.200 (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: 10 ===================================== Write number: 287 Temperature: 1.250000 Total energy: -703.976521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.976521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.776521 (E_RNA) where: Base-Base interactions energy: -389.727 where: short stacking energy: -149.206 Base-Backbone interact. energy: 5.330 local terms energy: -195.379300 where: bonds (distance) C4'-P energy: -37.392 bonds (distance) P-C4' energy: -47.946 flat angles C4'-P-C4' energy: -35.838 flat angles P-C4'-P energy: -32.229 tors. eta vs tors. theta energy: -41.974 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 287 Temperature: 1.300000 Total energy: -703.877081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.877081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.677081 (E_RNA) where: Base-Base interactions energy: -387.951 where: short stacking energy: -152.173 Base-Backbone interact. energy: 5.321 local terms energy: -197.047042 where: bonds (distance) C4'-P energy: -39.395 bonds (distance) P-C4' energy: -45.241 flat angles C4'-P-C4' energy: -34.808 flat angles P-C4'-P energy: -34.485 tors. eta vs tors. theta energy: -43.118 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 287 Temperature: 1.350000 Total energy: -700.153285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.153285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.953285 (E_RNA) where: Base-Base interactions energy: -385.709 where: short stacking energy: -145.891 Base-Backbone interact. energy: 5.271 local terms energy: -195.514725 where: bonds (distance) C4'-P energy: -38.854 bonds (distance) P-C4' energy: -46.809 flat angles C4'-P-C4' energy: -35.629 flat angles P-C4'-P energy: -33.513 tors. eta vs tors. theta energy: -40.709 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 288 Temperature: 0.900000 Total energy: -723.589470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.589470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.389470 (E_RNA) where: Base-Base interactions energy: -408.761 where: short stacking energy: -150.445 Base-Backbone interact. energy: 5.264 local terms energy: -195.892248 where: bonds (distance) C4'-P energy: -39.611 bonds (distance) P-C4' energy: -46.977 flat angles C4'-P-C4' energy: -35.457 flat angles P-C4'-P energy: -32.296 tors. eta vs tors. theta energy: -41.551 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 288 Temperature: 0.950000 Total energy: -712.319164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.319164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.119164 (E_RNA) where: Base-Base interactions energy: -395.368 where: short stacking energy: -152.997 Base-Backbone interact. energy: 5.420 local terms energy: -198.171004 where: bonds (distance) C4'-P energy: -39.645 bonds (distance) P-C4' energy: -46.572 flat angles C4'-P-C4' energy: -35.682 flat angles P-C4'-P energy: -33.733 tors. eta vs tors. theta energy: -42.538 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 288 Temperature: 1.000000 Total energy: -720.282437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.282437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.082437 (E_RNA) where: Base-Base interactions energy: -404.015 where: short stacking energy: -145.387 Base-Backbone interact. energy: 5.204 local terms energy: -197.271895 where: bonds (distance) C4'-P energy: -40.054 bonds (distance) P-C4' energy: -48.176 flat angles C4'-P-C4' energy: -35.522 flat angles P-C4'-P energy: -32.774 tors. eta vs tors. theta energy: -40.746 Dist. restrs. and SS energy: -124.200 (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: 3 ===================================== Write number: 288 Temperature: 1.050000 Total energy: -716.397272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.397272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.197272 (E_RNA) where: Base-Base interactions energy: -396.253 where: short stacking energy: -155.593 Base-Backbone interact. energy: 4.851 local terms energy: -200.794723 where: bonds (distance) C4'-P energy: -40.054 bonds (distance) P-C4' energy: -47.918 flat angles C4'-P-C4' energy: -36.995 flat angles P-C4'-P energy: -33.165 tors. eta vs tors. theta energy: -42.662 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 288 Temperature: 1.100000 Total energy: -719.664078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.664078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.464078 (E_RNA) where: Base-Base interactions energy: -403.009 where: short stacking energy: -148.247 Base-Backbone interact. energy: 4.924 local terms energy: -197.379022 where: bonds (distance) C4'-P energy: -39.433 bonds (distance) P-C4' energy: -47.707 flat angles C4'-P-C4' energy: -36.468 flat angles P-C4'-P energy: -32.943 tors. eta vs tors. theta energy: -40.828 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 288 Temperature: 1.150000 Total energy: -714.606997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.606997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.406997 (E_RNA) where: Base-Base interactions energy: -396.088 where: short stacking energy: -153.714 Base-Backbone interact. energy: 5.328 local terms energy: -199.647299 where: bonds (distance) C4'-P energy: -38.749 bonds (distance) P-C4' energy: -47.946 flat angles C4'-P-C4' energy: -36.752 flat angles P-C4'-P energy: -33.385 tors. eta vs tors. theta energy: -42.815 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 288 Temperature: 1.200000 Total energy: -704.676873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.676873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.476873 (E_RNA) where: Base-Base interactions energy: -394.142 where: short stacking energy: -149.909 Base-Backbone interact. energy: 5.363 local terms energy: -191.697367 where: bonds (distance) C4'-P energy: -37.753 bonds (distance) P-C4' energy: -46.357 flat angles C4'-P-C4' energy: -33.050 flat angles P-C4'-P energy: -33.709 tors. eta vs tors. theta energy: -40.829 Dist. restrs. and SS energy: -124.200 (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: 5 ===================================== Write number: 288 Temperature: 1.250000 Total energy: -702.709546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.709546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.509546 (E_RNA) where: Base-Base interactions energy: -388.968 where: short stacking energy: -148.684 Base-Backbone interact. energy: 5.866 local terms energy: -195.407293 where: bonds (distance) C4'-P energy: -39.930 bonds (distance) P-C4' energy: -48.186 flat angles C4'-P-C4' energy: -34.338 flat angles P-C4'-P energy: -31.591 tors. eta vs tors. theta energy: -41.362 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 288 Temperature: 1.300000 Total energy: -708.767108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.767108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.567108 (E_RNA) where: Base-Base interactions energy: -394.133 where: short stacking energy: -152.139 Base-Backbone interact. energy: 5.315 local terms energy: -195.748812 where: bonds (distance) C4'-P energy: -37.823 bonds (distance) P-C4' energy: -46.548 flat angles C4'-P-C4' energy: -36.142 flat angles P-C4'-P energy: -32.114 tors. eta vs tors. theta energy: -43.123 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 288 Temperature: 1.350000 Total energy: -695.933142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.933142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.733142 (E_RNA) where: Base-Base interactions energy: -390.064 where: short stacking energy: -145.326 Base-Backbone interact. energy: 6.941 local terms energy: -188.609934 where: bonds (distance) C4'-P energy: -37.885 bonds (distance) P-C4' energy: -47.918 flat angles C4'-P-C4' energy: -33.190 flat angles P-C4'-P energy: -29.951 tors. eta vs tors. theta energy: -39.666 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 289 Temperature: 0.900000 Total energy: -722.950464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.950464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.750464 (E_RNA) where: Base-Base interactions energy: -405.439 where: short stacking energy: -147.829 Base-Backbone interact. energy: 4.667 local terms energy: -197.977612 where: bonds (distance) C4'-P energy: -40.170 bonds (distance) P-C4' energy: -45.959 flat angles C4'-P-C4' energy: -36.142 flat angles P-C4'-P energy: -33.952 tors. eta vs tors. theta energy: -41.755 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 289 Temperature: 0.950000 Total energy: -722.390616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.390616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.190616 (E_RNA) where: Base-Base interactions energy: -407.892 where: short stacking energy: -150.760 Base-Backbone interact. energy: 5.315 local terms energy: -195.613600 where: bonds (distance) C4'-P energy: -40.356 bonds (distance) P-C4' energy: -45.667 flat angles C4'-P-C4' energy: -35.125 flat angles P-C4'-P energy: -32.518 tors. eta vs tors. theta energy: -41.948 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 289 Temperature: 1.000000 Total energy: -717.426550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.426550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.226550 (E_RNA) where: Base-Base interactions energy: -400.747 where: short stacking energy: -154.383 Base-Backbone interact. energy: 5.318 local terms energy: -197.797794 where: bonds (distance) C4'-P energy: -39.823 bonds (distance) P-C4' energy: -46.572 flat angles C4'-P-C4' energy: -36.363 flat angles P-C4'-P energy: -32.602 tors. eta vs tors. theta energy: -42.438 Dist. restrs. and SS energy: -124.200 (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: 4 ===================================== Write number: 289 Temperature: 1.050000 Total energy: -711.289308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.289308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.089308 (E_RNA) where: Base-Base interactions energy: -396.998 where: short stacking energy: -152.044 Base-Backbone interact. energy: 6.135 local terms energy: -196.225773 where: bonds (distance) C4'-P energy: -38.738 bonds (distance) P-C4' energy: -45.434 flat angles C4'-P-C4' energy: -35.397 flat angles P-C4'-P energy: -35.260 tors. eta vs tors. theta energy: -41.397 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 289 Temperature: 1.100000 Total energy: -701.700149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.700149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.500149 (E_RNA) where: Base-Base interactions energy: -389.433 where: short stacking energy: -143.258 Base-Backbone interact. energy: 5.438 local terms energy: -193.505157 where: bonds (distance) C4'-P energy: -39.611 bonds (distance) P-C4' energy: -48.179 flat angles C4'-P-C4' energy: -34.447 flat angles P-C4'-P energy: -32.406 tors. eta vs tors. theta energy: -38.862 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 289 Temperature: 1.150000 Total energy: -717.165839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.165839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.965839 (E_RNA) where: Base-Base interactions energy: -396.900 where: short stacking energy: -152.760 Base-Backbone interact. energy: 5.790 local terms energy: -201.855285 where: bonds (distance) C4'-P energy: -39.537 bonds (distance) P-C4' energy: -48.179 flat angles C4'-P-C4' energy: -35.371 flat angles P-C4'-P energy: -33.695 tors. eta vs tors. theta energy: -45.073 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 289 Temperature: 1.200000 Total energy: -714.471640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.471640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.271640 (E_RNA) where: Base-Base interactions energy: -397.885 where: short stacking energy: -155.557 Base-Backbone interact. energy: 5.360 local terms energy: -197.746267 where: bonds (distance) C4'-P energy: -39.574 bonds (distance) P-C4' energy: -47.002 flat angles C4'-P-C4' energy: -36.506 flat angles P-C4'-P energy: -32.049 tors. eta vs tors. theta energy: -42.615 Dist. restrs. and SS energy: -124.200 (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: 6 ===================================== Write number: 289 Temperature: 1.250000 Total energy: -704.258497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.258497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.058497 (E_RNA) where: Base-Base interactions energy: -388.818 where: short stacking energy: -150.109 Base-Backbone interact. energy: 4.891 local terms energy: -196.132024 where: bonds (distance) C4'-P energy: -37.765 bonds (distance) P-C4' energy: -45.673 flat angles C4'-P-C4' energy: -35.709 flat angles P-C4'-P energy: -34.068 tors. eta vs tors. theta energy: -42.918 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 289 Temperature: 1.300000 Total energy: -709.683606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.683606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.483606 (E_RNA) where: Base-Base interactions energy: -394.882 where: short stacking energy: -150.228 Base-Backbone interact. energy: 5.982 local terms energy: -196.583289 where: bonds (distance) C4'-P energy: -40.170 bonds (distance) P-C4' energy: -46.385 flat angles C4'-P-C4' energy: -35.666 flat angles P-C4'-P energy: -32.387 tors. eta vs tors. theta energy: -41.975 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 289 Temperature: 1.350000 Total energy: -702.194936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.194936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.994936 (E_RNA) where: Base-Base interactions energy: -386.690 where: short stacking energy: -150.455 Base-Backbone interact. energy: 5.235 local terms energy: -196.540124 where: bonds (distance) C4'-P energy: -39.785 bonds (distance) P-C4' energy: -46.572 flat angles C4'-P-C4' energy: -35.354 flat angles P-C4'-P energy: -32.995 tors. eta vs tors. theta energy: -41.834 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 290 Temperature: 0.900000 Total energy: -727.081080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.081080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.881080 (E_RNA) where: Base-Base interactions energy: -410.527 where: short stacking energy: -149.600 Base-Backbone interact. energy: 5.273 local terms energy: -197.627801 where: bonds (distance) C4'-P energy: -39.769 bonds (distance) P-C4' energy: -47.682 flat angles C4'-P-C4' energy: -34.738 flat angles P-C4'-P energy: -33.186 tors. eta vs tors. theta energy: -42.254 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 290 Temperature: 0.950000 Total energy: -723.388745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.388745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.188745 (E_RNA) where: Base-Base interactions energy: -404.774 where: short stacking energy: -149.800 Base-Backbone interact. energy: 5.261 local terms energy: -199.676496 where: bonds (distance) C4'-P energy: -39.938 bonds (distance) P-C4' energy: -47.256 flat angles C4'-P-C4' energy: -36.486 flat angles P-C4'-P energy: -33.915 tors. eta vs tors. theta energy: -42.081 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 290 Temperature: 1.000000 Total energy: -718.282248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.282248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.082248 (E_RNA) where: Base-Base interactions energy: -399.724 where: short stacking energy: -154.901 Base-Backbone interact. energy: 5.305 local terms energy: -199.662533 where: bonds (distance) C4'-P energy: -39.602 bonds (distance) P-C4' energy: -47.925 flat angles C4'-P-C4' energy: -35.752 flat angles P-C4'-P energy: -33.379 tors. eta vs tors. theta energy: -43.004 Dist. restrs. and SS energy: -124.200 (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: 4 ===================================== Write number: 290 Temperature: 1.050000 Total energy: -710.948067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.948067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.748067 (E_RNA) where: Base-Base interactions energy: -393.808 where: short stacking energy: -149.404 Base-Backbone interact. energy: 5.333 local terms energy: -198.273156 where: bonds (distance) C4'-P energy: -39.955 bonds (distance) P-C4' energy: -48.182 flat angles C4'-P-C4' energy: -35.278 flat angles P-C4'-P energy: -33.781 tors. eta vs tors. theta energy: -41.077 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 290 Temperature: 1.100000 Total energy: -713.285255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.285255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.085255 (E_RNA) where: Base-Base interactions energy: -396.075 where: short stacking energy: -152.597 Base-Backbone interact. energy: 5.268 local terms energy: -198.277922 where: bonds (distance) C4'-P energy: -38.253 bonds (distance) P-C4' energy: -47.682 flat angles C4'-P-C4' energy: -36.512 flat angles P-C4'-P energy: -32.802 tors. eta vs tors. theta energy: -43.029 Dist. restrs. and SS energy: -124.200 (S_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: 290 Temperature: 1.150000 Total energy: -705.818505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.818505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.618505 (E_RNA) where: Base-Base interactions energy: -390.272 where: short stacking energy: -149.124 Base-Backbone interact. energy: 5.243 local terms energy: -196.589320 where: bonds (distance) C4'-P energy: -39.637 bonds (distance) P-C4' energy: -46.980 flat angles C4'-P-C4' energy: -33.711 flat angles P-C4'-P energy: -34.646 tors. eta vs tors. theta energy: -41.615 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 290 Temperature: 1.200000 Total energy: -703.200825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.200825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.000825 (E_RNA) where: Base-Base interactions energy: -387.733 where: short stacking energy: -148.426 Base-Backbone interact. energy: 5.043 local terms energy: -196.311412 where: bonds (distance) C4'-P energy: -39.743 bonds (distance) P-C4' energy: -46.998 flat angles C4'-P-C4' energy: -34.205 flat angles P-C4'-P energy: -33.039 tors. eta vs tors. theta energy: -42.326 Dist. restrs. and SS energy: -124.200 (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: 1 ===================================== Write number: 290 Temperature: 1.250000 Total energy: -710.690318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.690318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.490318 (E_RNA) where: Base-Base interactions energy: -396.811 where: short stacking energy: -154.060 Base-Backbone interact. energy: 5.336 local terms energy: -195.014511 where: bonds (distance) C4'-P energy: -39.529 bonds (distance) P-C4' energy: -47.946 flat angles C4'-P-C4' energy: -36.764 flat angles P-C4'-P energy: -29.591 tors. eta vs tors. theta energy: -41.185 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 290 Temperature: 1.300000 Total energy: -703.650687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.650687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.450687 (E_RNA) where: Base-Base interactions energy: -389.660 where: short stacking energy: -152.010 Base-Backbone interact. energy: 5.345 local terms energy: -195.135734 where: bonds (distance) C4'-P energy: -39.885 bonds (distance) P-C4' energy: -45.545 flat angles C4'-P-C4' energy: -34.723 flat angles P-C4'-P energy: -31.834 tors. eta vs tors. theta energy: -43.149 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 290 Temperature: 1.350000 Total energy: -703.591914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.591914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.391914 (E_RNA) where: Base-Base interactions energy: -388.765 where: short stacking energy: -151.791 Base-Backbone interact. energy: 4.853 local terms energy: -195.480075 where: bonds (distance) C4'-P energy: -40.240 bonds (distance) P-C4' energy: -46.636 flat angles C4'-P-C4' energy: -34.003 flat angles P-C4'-P energy: -31.031 tors. eta vs tors. theta energy: -43.570 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 291 Temperature: 0.900000 Total energy: -728.539862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.539862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.339862 (E_RNA) where: Base-Base interactions energy: -410.345 where: short stacking energy: -148.980 Base-Backbone interact. energy: 4.871 local terms energy: -198.865795 where: bonds (distance) C4'-P energy: -40.365 bonds (distance) P-C4' energy: -47.005 flat angles C4'-P-C4' energy: -36.176 flat angles P-C4'-P energy: -34.327 tors. eta vs tors. theta energy: -40.993 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 291 Temperature: 0.950000 Total energy: -718.160042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.160042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.960042 (E_RNA) where: Base-Base interactions energy: -398.938 where: short stacking energy: -155.412 Base-Backbone interact. energy: 5.321 local terms energy: -200.343449 where: bonds (distance) C4'-P energy: -40.240 bonds (distance) P-C4' energy: -47.710 flat angles C4'-P-C4' energy: -35.992 flat angles P-C4'-P energy: -32.995 tors. eta vs tors. theta energy: -43.406 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 291 Temperature: 1.000000 Total energy: -725.947052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.947052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.747052 (E_RNA) where: Base-Base interactions energy: -406.501 where: short stacking energy: -148.746 Base-Backbone interact. energy: 3.930 local terms energy: -199.175836 where: bonds (distance) C4'-P energy: -40.116 bonds (distance) P-C4' energy: -47.717 flat angles C4'-P-C4' energy: -36.926 flat angles P-C4'-P energy: -33.117 tors. eta vs tors. theta energy: -41.300 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 291 Temperature: 1.050000 Total energy: -711.948057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.948057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.748057 (E_RNA) where: Base-Base interactions energy: -395.410 where: short stacking energy: -150.247 Base-Backbone interact. energy: 4.745 local terms energy: -197.082702 where: bonds (distance) C4'-P energy: -39.475 bonds (distance) P-C4' energy: -46.413 flat angles C4'-P-C4' energy: -35.965 flat angles P-C4'-P energy: -31.556 tors. eta vs tors. theta energy: -43.674 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 291 Temperature: 1.100000 Total energy: -713.592432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.592432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.392432 (E_RNA) where: Base-Base interactions energy: -397.568 where: short stacking energy: -153.957 Base-Backbone interact. energy: 5.301 local terms energy: -197.125881 where: bonds (distance) C4'-P energy: -37.057 bonds (distance) P-C4' energy: -47.717 flat angles C4'-P-C4' energy: -36.533 flat angles P-C4'-P energy: -33.156 tors. eta vs tors. theta energy: -42.663 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 291 Temperature: 1.150000 Total energy: -711.954432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.954432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.754432 (E_RNA) where: Base-Base interactions energy: -391.927 where: short stacking energy: -150.689 Base-Backbone interact. energy: 5.324 local terms energy: -201.152364 where: bonds (distance) C4'-P energy: -40.063 bonds (distance) P-C4' energy: -47.689 flat angles C4'-P-C4' energy: -36.904 flat angles P-C4'-P energy: -33.996 tors. eta vs tors. theta energy: -42.502 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 291 Temperature: 1.200000 Total energy: -711.345231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.345231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.145231 (E_RNA) where: Base-Base interactions energy: -395.376 where: short stacking energy: -154.105 Base-Backbone interact. energy: 4.477 local terms energy: -196.245750 where: bonds (distance) C4'-P energy: -38.882 bonds (distance) P-C4' energy: -47.161 flat angles C4'-P-C4' energy: -34.996 flat angles P-C4'-P energy: -32.232 tors. eta vs tors. theta energy: -42.975 Dist. restrs. and SS energy: -124.200 (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: 9 ===================================== Write number: 291 Temperature: 1.250000 Total energy: -709.354350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.354350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.154350 (E_RNA) where: Base-Base interactions energy: -390.365 where: short stacking energy: -150.896 Base-Backbone interact. energy: 4.290 local terms energy: -199.079590 where: bonds (distance) C4'-P energy: -40.001 bonds (distance) P-C4' energy: -47.259 flat angles C4'-P-C4' energy: -36.284 flat angles P-C4'-P energy: -33.390 tors. eta vs tors. theta energy: -42.146 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 291 Temperature: 1.300000 Total energy: -712.891663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.891663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.691663 (E_RNA) where: Base-Base interactions energy: -395.377 where: short stacking energy: -153.182 Base-Backbone interact. energy: 5.358 local terms energy: -198.672719 where: bonds (distance) C4'-P energy: -39.868 bonds (distance) P-C4' energy: -47.928 flat angles C4'-P-C4' energy: -36.291 flat angles P-C4'-P energy: -32.383 tors. eta vs tors. theta energy: -42.203 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 291 Temperature: 1.350000 Total energy: -707.083562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.083562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.883562 (E_RNA) where: Base-Base interactions energy: -389.308 where: short stacking energy: -149.358 Base-Backbone interact. energy: 4.913 local terms energy: -198.488342 where: bonds (distance) C4'-P energy: -40.133 bonds (distance) P-C4' energy: -47.707 flat angles C4'-P-C4' energy: -35.511 flat angles P-C4'-P energy: -33.408 tors. eta vs tors. theta energy: -41.730 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 292 Temperature: 0.900000 Total energy: -716.089990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.089990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.889990 (E_RNA) where: Base-Base interactions energy: -399.998 where: short stacking energy: -152.689 Base-Backbone interact. energy: 5.393 local terms energy: -197.285140 where: bonds (distance) C4'-P energy: -40.456 bonds (distance) P-C4' energy: -47.139 flat angles C4'-P-C4' energy: -36.212 flat angles P-C4'-P energy: -31.264 tors. eta vs tors. theta energy: -42.214 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 292 Temperature: 0.950000 Total energy: -720.484988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.484988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.284988 (E_RNA) where: Base-Base interactions energy: -404.142 where: short stacking energy: -147.048 Base-Backbone interact. energy: 4.946 local terms energy: -197.088513 where: bonds (distance) C4'-P energy: -38.758 bonds (distance) P-C4' energy: -47.161 flat angles C4'-P-C4' energy: -34.564 flat angles P-C4'-P energy: -35.049 tors. eta vs tors. theta energy: -41.557 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 292 Temperature: 1.000000 Total energy: -720.576242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.576242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.376242 (E_RNA) where: Base-Base interactions energy: -408.432 where: short stacking energy: -151.813 Base-Backbone interact. energy: 5.210 local terms energy: -193.153976 where: bonds (distance) C4'-P energy: -39.699 bonds (distance) P-C4' energy: -45.671 flat angles C4'-P-C4' energy: -35.907 flat angles P-C4'-P energy: -31.208 tors. eta vs tors. theta energy: -40.669 Dist. restrs. and SS energy: -124.200 (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: 7 ===================================== Write number: 292 Temperature: 1.050000 Total energy: -721.752588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.752588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.552588 (E_RNA) where: Base-Base interactions energy: -404.636 where: short stacking energy: -150.857 Base-Backbone interact. energy: 5.076 local terms energy: -197.991862 where: bonds (distance) C4'-P energy: -40.356 bonds (distance) P-C4' energy: -47.449 flat angles C4'-P-C4' energy: -35.334 flat angles P-C4'-P energy: -33.514 tors. eta vs tors. theta energy: -41.339 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 292 Temperature: 1.100000 Total energy: -713.677775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.677775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.477775 (E_RNA) where: Base-Base interactions energy: -393.897 where: short stacking energy: -149.107 Base-Backbone interact. energy: 4.944 local terms energy: -200.524938 where: bonds (distance) C4'-P energy: -40.472 bonds (distance) P-C4' energy: -46.765 flat angles C4'-P-C4' energy: -36.105 flat angles P-C4'-P energy: -34.533 tors. eta vs tors. theta energy: -42.649 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 292 Temperature: 1.150000 Total energy: -709.914308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.914308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.714308 (E_RNA) where: Base-Base interactions energy: -400.847 where: short stacking energy: -146.811 Base-Backbone interact. energy: 5.282 local terms energy: -190.149978 where: bonds (distance) C4'-P energy: -36.858 bonds (distance) P-C4' energy: -47.950 flat angles C4'-P-C4' energy: -33.701 flat angles P-C4'-P energy: -30.968 tors. eta vs tors. theta energy: -40.674 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 292 Temperature: 1.200000 Total energy: -704.591458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.591458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.391458 (E_RNA) where: Base-Base interactions energy: -392.895 where: short stacking energy: -151.992 Base-Backbone interact. energy: 5.309 local terms energy: -192.805744 where: bonds (distance) C4'-P energy: -37.119 bonds (distance) P-C4' energy: -45.864 flat angles C4'-P-C4' energy: -35.272 flat angles P-C4'-P energy: -32.141 tors. eta vs tors. theta energy: -42.409 Dist. restrs. and SS energy: -124.200 (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: 9 ===================================== Write number: 292 Temperature: 1.250000 Total energy: -708.702093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.702093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.502093 (E_RNA) where: Base-Base interactions energy: -396.172 where: short stacking energy: -149.664 Base-Backbone interact. energy: 5.528 local terms energy: -193.857944 where: bonds (distance) C4'-P energy: -37.272 bonds (distance) P-C4' energy: -45.474 flat angles C4'-P-C4' energy: -35.574 flat angles P-C4'-P energy: -30.757 tors. eta vs tors. theta energy: -44.781 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 292 Temperature: 1.300000 Total energy: -706.953462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.953462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.753462 (E_RNA) where: Base-Base interactions energy: -393.918 where: short stacking energy: -152.988 Base-Backbone interact. energy: 5.464 local terms energy: -194.299536 where: bonds (distance) C4'-P energy: -40.356 bonds (distance) P-C4' energy: -46.998 flat angles C4'-P-C4' energy: -33.378 flat angles P-C4'-P energy: -32.855 tors. eta vs tors. theta energy: -40.712 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 292 Temperature: 1.350000 Total energy: -699.723687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.723687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.523687 (E_RNA) where: Base-Base interactions energy: -388.366 where: short stacking energy: -149.279 Base-Backbone interact. energy: 5.396 local terms energy: -192.553595 where: bonds (distance) C4'-P energy: -36.875 bonds (distance) P-C4' energy: -45.839 flat angles C4'-P-C4' energy: -36.448 flat angles P-C4'-P energy: -33.731 tors. eta vs tors. theta energy: -39.662 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 293 Temperature: 0.900000 Total energy: -721.754443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.754443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.554443 (E_RNA) where: Base-Base interactions energy: -403.229 where: short stacking energy: -148.407 Base-Backbone interact. energy: 5.345 local terms energy: -199.670728 where: bonds (distance) C4'-P energy: -39.209 bonds (distance) P-C4' energy: -48.179 flat angles C4'-P-C4' energy: -36.062 flat angles P-C4'-P energy: -33.516 tors. eta vs tors. theta energy: -42.705 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 293 Temperature: 0.950000 Total energy: -719.826839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.826839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.626839 (E_RNA) where: Base-Base interactions energy: -404.883 where: short stacking energy: -147.120 Base-Backbone interact. energy: 4.715 local terms energy: -195.459540 where: bonds (distance) C4'-P energy: -39.727 bonds (distance) P-C4' energy: -45.143 flat angles C4'-P-C4' energy: -36.302 flat angles P-C4'-P energy: -31.547 tors. eta vs tors. theta energy: -42.741 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 293 Temperature: 1.000000 Total energy: -719.673332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.673332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.473332 (E_RNA) where: Base-Base interactions energy: -404.704 where: short stacking energy: -148.221 Base-Backbone interact. energy: 5.387 local terms energy: -196.156237 where: bonds (distance) C4'-P energy: -38.791 bonds (distance) P-C4' energy: -48.179 flat angles C4'-P-C4' energy: -35.994 flat angles P-C4'-P energy: -31.940 tors. eta vs tors. theta energy: -41.251 Dist. restrs. and SS energy: -124.200 (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: 6 ===================================== Write number: 293 Temperature: 1.050000 Total energy: -708.700531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.700531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.500531 (E_RNA) where: Base-Base interactions energy: -396.275 where: short stacking energy: -146.262 Base-Backbone interact. energy: 5.273 local terms energy: -193.498311 where: bonds (distance) C4'-P energy: -37.831 bonds (distance) P-C4' energy: -47.689 flat angles C4'-P-C4' energy: -32.689 flat angles P-C4'-P energy: -32.469 tors. eta vs tors. theta energy: -42.821 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 293 Temperature: 1.100000 Total energy: -721.796920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.796920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.596920 (E_RNA) where: Base-Base interactions energy: -403.600 where: short stacking energy: -147.366 Base-Backbone interact. energy: 5.191 local terms energy: -199.188129 where: bonds (distance) C4'-P energy: -39.040 bonds (distance) P-C4' energy: -47.499 flat angles C4'-P-C4' energy: -37.092 flat angles P-C4'-P energy: -33.156 tors. eta vs tors. theta energy: -42.401 Dist. restrs. and SS energy: -124.200 (S_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: 293 Temperature: 1.150000 Total energy: -713.638585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.638585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.438585 (E_RNA) where: Base-Base interactions energy: -396.672 where: short stacking energy: -150.709 Base-Backbone interact. energy: 5.313 local terms energy: -198.079329 where: bonds (distance) C4'-P energy: -37.666 bonds (distance) P-C4' energy: -46.602 flat angles C4'-P-C4' energy: -37.150 flat angles P-C4'-P energy: -34.314 tors. eta vs tors. theta energy: -42.347 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 293 Temperature: 1.200000 Total energy: -717.279484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.279484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.079484 (E_RNA) where: Base-Base interactions energy: -402.973 where: short stacking energy: -148.438 Base-Backbone interact. energy: 5.212 local terms energy: -195.318638 where: bonds (distance) C4'-P energy: -37.430 bonds (distance) P-C4' energy: -46.160 flat angles C4'-P-C4' energy: -36.014 flat angles P-C4'-P energy: -34.185 tors. eta vs tors. theta energy: -41.530 Dist. restrs. and SS energy: -124.200 (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: 5 ===================================== Write number: 293 Temperature: 1.250000 Total energy: -705.616372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.616372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.416372 (E_RNA) where: Base-Base interactions energy: -397.612 where: short stacking energy: -152.488 Base-Backbone interact. energy: 5.418 local terms energy: -189.221721 where: bonds (distance) C4'-P energy: -39.297 bonds (distance) P-C4' energy: -47.710 flat angles C4'-P-C4' energy: -33.413 flat angles P-C4'-P energy: -28.404 tors. eta vs tors. theta energy: -40.396 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 293 Temperature: 1.300000 Total energy: -703.144839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.144839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.944839 (E_RNA) where: Base-Base interactions energy: -386.128 where: short stacking energy: -151.330 Base-Backbone interact. energy: 5.167 local terms energy: -197.984273 where: bonds (distance) C4'-P energy: -39.513 bonds (distance) P-C4' energy: -46.348 flat angles C4'-P-C4' energy: -36.087 flat angles P-C4'-P energy: -34.300 tors. eta vs tors. theta energy: -41.737 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 293 Temperature: 1.350000 Total energy: -709.065062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.065062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.865062 (E_RNA) where: Base-Base interactions energy: -397.488 where: short stacking energy: -144.894 Base-Backbone interact. energy: 5.271 local terms energy: -192.647558 where: bonds (distance) C4'-P energy: -39.602 bonds (distance) P-C4' energy: -46.906 flat angles C4'-P-C4' energy: -34.917 flat angles P-C4'-P energy: -31.945 tors. eta vs tors. theta energy: -39.277 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 294 Temperature: 0.900000 Total energy: -721.322630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.322630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.122630 (E_RNA) where: Base-Base interactions energy: -403.904 where: short stacking energy: -149.066 Base-Backbone interact. energy: 4.818 local terms energy: -198.036473 where: bonds (distance) C4'-P energy: -39.574 bonds (distance) P-C4' energy: -47.403 flat angles C4'-P-C4' energy: -36.737 flat angles P-C4'-P energy: -33.222 tors. eta vs tors. theta energy: -41.099 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 294 Temperature: 0.950000 Total energy: -713.613837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.613837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.413837 (E_RNA) where: Base-Base interactions energy: -393.668 where: short stacking energy: -148.891 Base-Backbone interact. energy: 5.377 local terms energy: -201.123338 where: bonds (distance) C4'-P energy: -39.947 bonds (distance) P-C4' energy: -48.179 flat angles C4'-P-C4' energy: -35.351 flat angles P-C4'-P energy: -32.787 tors. eta vs tors. theta energy: -44.859 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 294 Temperature: 1.000000 Total energy: -712.333845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.333845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.133845 (E_RNA) where: Base-Base interactions energy: -399.836 where: short stacking energy: -154.114 Base-Backbone interact. energy: 5.393 local terms energy: -193.690628 where: bonds (distance) C4'-P energy: -38.606 bonds (distance) P-C4' energy: -47.950 flat angles C4'-P-C4' energy: -34.171 flat angles P-C4'-P energy: -30.984 tors. eta vs tors. theta energy: -41.980 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 294 Temperature: 1.050000 Total energy: -716.273354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.273354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.073354 (E_RNA) where: Base-Base interactions energy: -401.596 where: short stacking energy: -148.144 Base-Backbone interact. energy: 5.384 local terms energy: -195.861760 where: bonds (distance) C4'-P energy: -39.384 bonds (distance) P-C4' energy: -46.452 flat angles C4'-P-C4' energy: -35.280 flat angles P-C4'-P energy: -32.837 tors. eta vs tors. theta energy: -41.909 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 294 Temperature: 1.100000 Total energy: -714.237631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.237631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.037631 (E_RNA) where: Base-Base interactions energy: -394.635 where: short stacking energy: -151.450 Base-Backbone interact. energy: 5.326 local terms energy: -200.729001 where: bonds (distance) C4'-P energy: -40.224 bonds (distance) P-C4' energy: -47.499 flat angles C4'-P-C4' energy: -35.981 flat angles P-C4'-P energy: -33.832 tors. eta vs tors. theta energy: -43.193 Dist. restrs. and SS energy: -124.200 (S_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: 294 Temperature: 1.150000 Total energy: -713.424259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.424259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.224259 (E_RNA) where: Base-Base interactions energy: -394.975 where: short stacking energy: -149.728 Base-Backbone interact. energy: 5.304 local terms energy: -199.552869 where: bonds (distance) C4'-P energy: -39.503 bonds (distance) P-C4' energy: -47.915 flat angles C4'-P-C4' energy: -36.058 flat angles P-C4'-P energy: -32.749 tors. eta vs tors. theta energy: -43.328 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 294 Temperature: 1.200000 Total energy: -710.322731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.322731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.122731 (E_RNA) where: Base-Base interactions energy: -395.092 where: short stacking energy: -150.887 Base-Backbone interact. energy: 7.070 local terms energy: -198.101060 where: bonds (distance) C4'-P energy: -38.783 bonds (distance) P-C4' energy: -47.939 flat angles C4'-P-C4' energy: -35.057 flat angles P-C4'-P energy: -34.223 tors. eta vs tors. theta energy: -42.098 Dist. restrs. and SS energy: -124.200 (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: 5 ===================================== Write number: 294 Temperature: 1.250000 Total energy: -705.026698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.026698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.826698 (E_RNA) where: Base-Base interactions energy: -395.507 where: short stacking energy: -148.461 Base-Backbone interact. energy: 6.331 local terms energy: -191.650327 where: bonds (distance) C4'-P energy: -38.688 bonds (distance) P-C4' energy: -46.790 flat angles C4'-P-C4' energy: -34.357 flat angles P-C4'-P energy: -28.769 tors. eta vs tors. theta energy: -43.046 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 294 Temperature: 1.300000 Total energy: -704.998064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.998064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.798064 (E_RNA) where: Base-Base interactions energy: -397.104 where: short stacking energy: -150.012 Base-Backbone interact. energy: 5.254 local terms energy: -188.948089 where: bonds (distance) C4'-P energy: -36.141 bonds (distance) P-C4' energy: -47.142 flat angles C4'-P-C4' energy: -32.532 flat angles P-C4'-P energy: -31.707 tors. eta vs tors. theta energy: -41.426 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 294 Temperature: 1.350000 Total energy: -703.745575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.745575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.545575 (E_RNA) where: Base-Base interactions energy: -392.320 where: short stacking energy: -147.302 Base-Backbone interact. energy: 5.332 local terms energy: -192.558280 where: bonds (distance) C4'-P energy: -37.559 bonds (distance) P-C4' energy: -45.005 flat angles C4'-P-C4' energy: -33.101 flat angles P-C4'-P energy: -34.221 tors. eta vs tors. theta energy: -42.672 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 295 Temperature: 0.900000 Total energy: -723.916484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.916484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.716484 (E_RNA) where: Base-Base interactions energy: -406.573 where: short stacking energy: -149.982 Base-Backbone interact. energy: 5.187 local terms energy: -198.330702 where: bonds (distance) C4'-P energy: -39.511 bonds (distance) P-C4' energy: -47.918 flat angles C4'-P-C4' energy: -37.255 flat angles P-C4'-P energy: -32.864 tors. eta vs tors. theta energy: -40.783 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 295 Temperature: 0.950000 Total energy: -714.550253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.550253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.350253 (E_RNA) where: Base-Base interactions energy: -396.885 where: short stacking energy: -154.089 Base-Backbone interact. energy: 5.314 local terms energy: -198.779696 where: bonds (distance) C4'-P energy: -39.938 bonds (distance) P-C4' energy: -46.928 flat angles C4'-P-C4' energy: -37.023 flat angles P-C4'-P energy: -32.828 tors. eta vs tors. theta energy: -42.063 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 295 Temperature: 1.000000 Total energy: -714.164019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.164019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.964019 (E_RNA) where: Base-Base interactions energy: -398.397 where: short stacking energy: -145.466 Base-Backbone interact. energy: 4.522 local terms energy: -196.089089 where: bonds (distance) C4'-P energy: -40.100 bonds (distance) P-C4' energy: -46.410 flat angles C4'-P-C4' energy: -35.690 flat angles P-C4'-P energy: -33.776 tors. eta vs tors. theta energy: -40.114 Dist. restrs. and SS energy: -124.200 (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: 7 ===================================== Write number: 295 Temperature: 1.050000 Total energy: -708.513131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.513131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.313131 (E_RNA) where: Base-Base interactions energy: -394.604 where: short stacking energy: -147.391 Base-Backbone interact. energy: 5.187 local terms energy: -194.895437 where: bonds (distance) C4'-P energy: -39.645 bonds (distance) P-C4' energy: -47.238 flat angles C4'-P-C4' energy: -31.006 flat angles P-C4'-P energy: -34.346 tors. eta vs tors. theta energy: -42.660 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 295 Temperature: 1.100000 Total energy: -717.218844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.218844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.018844 (E_RNA) where: Base-Base interactions energy: -407.515 where: short stacking energy: -149.080 Base-Backbone interact. energy: 5.187 local terms energy: -190.690824 where: bonds (distance) C4'-P energy: -39.521 bonds (distance) P-C4' energy: -47.664 flat angles C4'-P-C4' energy: -31.675 flat angles P-C4'-P energy: -29.202 tors. eta vs tors. theta energy: -42.630 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 295 Temperature: 1.150000 Total energy: -709.122961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.122961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.922961 (E_RNA) where: Base-Base interactions energy: -394.296 where: short stacking energy: -147.720 Base-Backbone interact. energy: 6.490 local terms energy: -197.117049 where: bonds (distance) C4'-P energy: -38.808 bonds (distance) P-C4' energy: -48.172 flat angles C4'-P-C4' energy: -35.477 flat angles P-C4'-P energy: -32.697 tors. eta vs tors. theta energy: -41.964 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 295 Temperature: 1.200000 Total energy: -703.915759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.915759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.715759 (E_RNA) where: Base-Base interactions energy: -394.006 where: short stacking energy: -147.362 Base-Backbone interact. energy: 5.332 local terms energy: -191.042104 where: bonds (distance) C4'-P energy: -36.797 bonds (distance) P-C4' energy: -47.915 flat angles C4'-P-C4' energy: -34.163 flat angles P-C4'-P energy: -32.013 tors. eta vs tors. theta energy: -40.154 Dist. restrs. and SS energy: -124.200 (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: 1 ===================================== Write number: 295 Temperature: 1.250000 Total energy: -706.352564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.352564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.152564 (E_RNA) where: Base-Base interactions energy: -391.747 where: short stacking energy: -146.912 Base-Backbone interact. energy: 4.613 local terms energy: -195.018652 where: bonds (distance) C4'-P energy: -40.456 bonds (distance) P-C4' energy: -45.572 flat angles C4'-P-C4' energy: -34.242 flat angles P-C4'-P energy: -33.111 tors. eta vs tors. theta energy: -41.638 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 295 Temperature: 1.300000 Total energy: -703.818603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.818603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.618603 (E_RNA) where: Base-Base interactions energy: -390.003 where: short stacking energy: -149.381 Base-Backbone interact. energy: 5.581 local terms energy: -195.196567 where: bonds (distance) C4'-P energy: -36.767 bonds (distance) P-C4' energy: -47.424 flat angles C4'-P-C4' energy: -35.137 flat angles P-C4'-P energy: -32.775 tors. eta vs tors. theta energy: -43.094 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 295 Temperature: 1.350000 Total energy: -705.314204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.314204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.114204 (E_RNA) where: Base-Base interactions energy: -392.080 where: short stacking energy: -142.817 Base-Backbone interact. energy: 5.347 local terms energy: -194.381469 where: bonds (distance) C4'-P energy: -39.255 bonds (distance) P-C4' energy: -47.023 flat angles C4'-P-C4' energy: -36.378 flat angles P-C4'-P energy: -33.666 tors. eta vs tors. theta energy: -38.059 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 296 Temperature: 0.900000 Total energy: -714.905855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.905855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.705855 (E_RNA) where: Base-Base interactions energy: -393.742 where: short stacking energy: -152.309 Base-Backbone interact. energy: 5.345 local terms energy: -202.308435 where: bonds (distance) C4'-P energy: -40.464 bonds (distance) P-C4' energy: -47.925 flat angles C4'-P-C4' energy: -36.728 flat angles P-C4'-P energy: -35.223 tors. eta vs tors. theta energy: -41.969 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 296 Temperature: 0.950000 Total energy: -724.297664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.297664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.097664 (E_RNA) where: Base-Base interactions energy: -408.726 where: short stacking energy: -149.115 Base-Backbone interact. energy: 4.633 local terms energy: -196.004584 where: bonds (distance) C4'-P energy: -40.054 bonds (distance) P-C4' energy: -48.172 flat angles C4'-P-C4' energy: -35.290 flat angles P-C4'-P energy: -32.404 tors. eta vs tors. theta energy: -40.083 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 296 Temperature: 1.000000 Total energy: -713.631642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.631642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.431642 (E_RNA) where: Base-Base interactions energy: -394.525 where: short stacking energy: -150.577 Base-Backbone interact. energy: 5.322 local terms energy: -200.228260 where: bonds (distance) C4'-P energy: -40.116 bonds (distance) P-C4' energy: -47.915 flat angles C4'-P-C4' energy: -36.459 flat angles P-C4'-P energy: -33.305 tors. eta vs tors. theta energy: -42.433 Dist. restrs. and SS energy: -124.200 (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: 296 Temperature: 1.050000 Total energy: -713.044172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.044172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.844172 (E_RNA) where: Base-Base interactions energy: -402.704 where: short stacking energy: -148.703 Base-Backbone interact. energy: 5.322 local terms energy: -191.462343 where: bonds (distance) C4'-P energy: -38.597 bonds (distance) P-C4' energy: -46.809 flat angles C4'-P-C4' energy: -33.829 flat angles P-C4'-P energy: -30.968 tors. eta vs tors. theta energy: -41.259 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 296 Temperature: 1.100000 Total energy: -712.989482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.989482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.789482 (E_RNA) where: Base-Base interactions energy: -399.009 where: short stacking energy: -145.024 Base-Backbone interact. energy: 5.142 local terms energy: -194.922416 where: bonds (distance) C4'-P energy: -40.348 bonds (distance) P-C4' energy: -47.256 flat angles C4'-P-C4' energy: -35.630 flat angles P-C4'-P energy: -30.519 tors. eta vs tors. theta energy: -41.170 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 296 Temperature: 1.150000 Total energy: -712.410640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.410640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.210640 (E_RNA) where: Base-Base interactions energy: -394.483 where: short stacking energy: -150.824 Base-Backbone interact. energy: 4.656 local terms energy: -198.383605 where: bonds (distance) C4'-P energy: -39.487 bonds (distance) P-C4' energy: -48.176 flat angles C4'-P-C4' energy: -34.584 flat angles P-C4'-P energy: -32.683 tors. eta vs tors. theta energy: -43.455 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 296 Temperature: 1.200000 Total energy: -713.293205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.293205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.093205 (E_RNA) where: Base-Base interactions energy: -396.173 where: short stacking energy: -155.043 Base-Backbone interact. energy: 5.351 local terms energy: -198.271096 where: bonds (distance) C4'-P energy: -40.464 bonds (distance) P-C4' energy: -46.082 flat angles C4'-P-C4' energy: -35.623 flat angles P-C4'-P energy: -33.976 tors. eta vs tors. theta energy: -42.126 Dist. restrs. and SS energy: -124.200 (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: 3 ===================================== Write number: 296 Temperature: 1.250000 Total energy: -705.441768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.441768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.241768 (E_RNA) where: Base-Base interactions energy: -391.467 where: short stacking energy: -144.800 Base-Backbone interact. energy: 5.198 local terms energy: -194.972603 where: bonds (distance) C4'-P energy: -37.922 bonds (distance) P-C4' energy: -47.921 flat angles C4'-P-C4' energy: -36.155 flat angles P-C4'-P energy: -32.820 tors. eta vs tors. theta energy: -40.155 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 296 Temperature: 1.300000 Total energy: -706.442079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.442079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.242079 (E_RNA) where: Base-Base interactions energy: -389.665 where: short stacking energy: -149.553 Base-Backbone interact. energy: 5.287 local terms energy: -197.863774 where: bonds (distance) C4'-P energy: -39.699 bonds (distance) P-C4' energy: -47.477 flat angles C4'-P-C4' energy: -36.234 flat angles P-C4'-P energy: -34.576 tors. eta vs tors. theta energy: -39.878 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 296 Temperature: 1.350000 Total energy: -699.616789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.616789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.416789 (E_RNA) where: Base-Base interactions energy: -383.933 where: short stacking energy: -145.771 Base-Backbone interact. energy: 5.332 local terms energy: -196.816327 where: bonds (distance) C4'-P energy: -39.947 bonds (distance) P-C4' energy: -47.939 flat angles C4'-P-C4' energy: -33.927 flat angles P-C4'-P energy: -34.476 tors. eta vs tors. theta energy: -40.528 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 297 Temperature: 0.900000 Total energy: -716.142358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.142358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.942358 (E_RNA) where: Base-Base interactions energy: -397.334 where: short stacking energy: -151.388 Base-Backbone interact. energy: 5.297 local terms energy: -199.904823 where: bonds (distance) C4'-P energy: -39.645 bonds (distance) P-C4' energy: -48.176 flat angles C4'-P-C4' energy: -35.351 flat angles P-C4'-P energy: -33.535 tors. eta vs tors. theta energy: -43.199 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 297 Temperature: 0.950000 Total energy: -710.018368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.018368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.818368 (E_RNA) where: Base-Base interactions energy: -391.006 where: short stacking energy: -152.567 Base-Backbone interact. energy: 5.417 local terms energy: -200.229655 where: bonds (distance) C4'-P energy: -39.503 bonds (distance) P-C4' energy: -47.263 flat angles C4'-P-C4' energy: -36.722 flat angles P-C4'-P energy: -33.726 tors. eta vs tors. theta energy: -43.016 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 297 Temperature: 1.000000 Total energy: -720.971381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.971381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.771381 (E_RNA) where: Base-Base interactions energy: -406.340 where: short stacking energy: -148.530 Base-Backbone interact. energy: 5.209 local terms energy: -195.640862 where: bonds (distance) C4'-P energy: -39.077 bonds (distance) P-C4' energy: -47.492 flat angles C4'-P-C4' energy: -34.374 flat angles P-C4'-P energy: -34.546 tors. eta vs tors. theta energy: -40.152 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 297 Temperature: 1.050000 Total energy: -715.161695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.161695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.961695 (E_RNA) where: Base-Base interactions energy: -397.783 where: short stacking energy: -153.183 Base-Backbone interact. energy: 5.295 local terms energy: -198.474326 where: bonds (distance) C4'-P energy: -40.224 bonds (distance) P-C4' energy: -47.685 flat angles C4'-P-C4' energy: -36.004 flat angles P-C4'-P energy: -31.948 tors. eta vs tors. theta energy: -42.613 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 297 Temperature: 1.100000 Total energy: -709.111921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.111921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.911921 (E_RNA) where: Base-Base interactions energy: -394.142 where: short stacking energy: -150.597 Base-Backbone interact. energy: 5.323 local terms energy: -196.093141 where: bonds (distance) C4'-P energy: -37.691 bonds (distance) P-C4' energy: -45.437 flat angles C4'-P-C4' energy: -35.734 flat angles P-C4'-P energy: -34.974 tors. eta vs tors. theta energy: -42.258 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 297 Temperature: 1.150000 Total energy: -711.481346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.481346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.281346 (E_RNA) where: Base-Base interactions energy: -396.318 where: short stacking energy: -151.333 Base-Backbone interact. energy: 5.350 local terms energy: -196.312866 where: bonds (distance) C4'-P energy: -39.690 bonds (distance) P-C4' energy: -47.002 flat angles C4'-P-C4' energy: -35.729 flat angles P-C4'-P energy: -34.390 tors. eta vs tors. theta energy: -39.502 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 297 Temperature: 1.200000 Total energy: -701.960844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.960844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.760844 (E_RNA) where: Base-Base interactions energy: -385.481 where: short stacking energy: -143.690 Base-Backbone interact. energy: 5.213 local terms energy: -197.492199 where: bonds (distance) C4'-P energy: -40.224 bonds (distance) P-C4' energy: -47.921 flat angles C4'-P-C4' energy: -36.727 flat angles P-C4'-P energy: -32.281 tors. eta vs tors. theta energy: -40.338 Dist. restrs. and SS energy: -124.200 (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: 9 ===================================== Write number: 297 Temperature: 1.250000 Total energy: -703.162954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.162954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.962954 (E_RNA) where: Base-Base interactions energy: -388.695 where: short stacking energy: -140.216 Base-Backbone interact. energy: 4.814 local terms energy: -195.081994 where: bonds (distance) C4'-P energy: -38.899 bonds (distance) P-C4' energy: -48.176 flat angles C4'-P-C4' energy: -36.835 flat angles P-C4'-P energy: -32.565 tors. eta vs tors. theta energy: -38.607 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 297 Temperature: 1.300000 Total energy: -705.099472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.099472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.899472 (E_RNA) where: Base-Base interactions energy: -391.865 where: short stacking energy: -148.268 Base-Backbone interact. energy: 5.324 local terms energy: -194.358404 where: bonds (distance) C4'-P energy: -39.139 bonds (distance) P-C4' energy: -47.939 flat angles C4'-P-C4' energy: -34.140 flat angles P-C4'-P energy: -31.200 tors. eta vs tors. theta energy: -41.940 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 297 Temperature: 1.350000 Total energy: -701.415050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.415050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.215050 (E_RNA) where: Base-Base interactions energy: -390.891 where: short stacking energy: -144.058 Base-Backbone interact. energy: 5.382 local terms energy: -191.706143 where: bonds (distance) C4'-P energy: -39.143 bonds (distance) P-C4' energy: -46.717 flat angles C4'-P-C4' energy: -34.323 flat angles P-C4'-P energy: -32.560 tors. eta vs tors. theta energy: -38.964 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 298 Temperature: 0.900000 Total energy: -720.487529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.487529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.287529 (E_RNA) where: Base-Base interactions energy: -401.597 where: short stacking energy: -157.234 Base-Backbone interact. energy: 3.382 local terms energy: -198.072155 where: bonds (distance) C4'-P energy: -38.225 bonds (distance) P-C4' energy: -47.191 flat angles C4'-P-C4' energy: -35.480 flat angles P-C4'-P energy: -33.870 tors. eta vs tors. theta energy: -43.305 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 298 Temperature: 0.950000 Total energy: -708.449771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.449771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.249771 (E_RNA) where: Base-Base interactions energy: -390.256 where: short stacking energy: -153.215 Base-Backbone interact. energy: 5.358 local terms energy: -199.351289 where: bonds (distance) C4'-P energy: -39.387 bonds (distance) P-C4' energy: -48.172 flat angles C4'-P-C4' energy: -35.743 flat angles P-C4'-P energy: -33.172 tors. eta vs tors. theta energy: -42.877 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 298 Temperature: 1.000000 Total energy: -719.457152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.457152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.257152 (E_RNA) where: Base-Base interactions energy: -405.757 where: short stacking energy: -147.337 Base-Backbone interact. energy: 5.199 local terms energy: -194.699088 where: bonds (distance) C4'-P energy: -38.518 bonds (distance) P-C4' energy: -47.241 flat angles C4'-P-C4' energy: -35.716 flat angles P-C4'-P energy: -31.243 tors. eta vs tors. theta energy: -41.981 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 298 Temperature: 1.050000 Total energy: -703.414664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.414664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.214664 (E_RNA) where: Base-Base interactions energy: -395.107 where: short stacking energy: -142.976 Base-Backbone interact. energy: 5.390 local terms energy: -189.497397 where: bonds (distance) C4'-P energy: -40.464 bonds (distance) P-C4' energy: -47.263 flat angles C4'-P-C4' energy: -33.730 flat angles P-C4'-P energy: -31.665 tors. eta vs tors. theta energy: -36.375 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 298 Temperature: 1.100000 Total energy: -716.134108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.134108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.934108 (E_RNA) where: Base-Base interactions energy: -401.253 where: short stacking energy: -149.928 Base-Backbone interact. energy: 5.377 local terms energy: -196.057855 where: bonds (distance) C4'-P energy: -39.317 bonds (distance) P-C4' energy: -47.139 flat angles C4'-P-C4' energy: -33.797 flat angles P-C4'-P energy: -32.340 tors. eta vs tors. theta energy: -43.465 Dist. restrs. and SS energy: -124.200 (S_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: -702.923173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.923173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.723173 (E_RNA) where: Base-Base interactions energy: -393.525 where: short stacking energy: -142.375 Base-Backbone interact. energy: 5.412 local terms energy: -190.610111 where: bonds (distance) C4'-P energy: -38.845 bonds (distance) P-C4' energy: -44.266 flat angles C4'-P-C4' energy: -35.158 flat angles P-C4'-P energy: -32.261 tors. eta vs tors. theta energy: -40.079 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 298 Temperature: 1.200000 Total energy: -714.466677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.466677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.266677 (E_RNA) where: Base-Base interactions energy: -399.502 where: short stacking energy: -146.947 Base-Backbone interact. energy: 5.276 local terms energy: -196.040368 where: bonds (distance) C4'-P energy: -39.761 bonds (distance) P-C4' energy: -48.172 flat angles C4'-P-C4' energy: -35.859 flat angles P-C4'-P energy: -32.932 tors. eta vs tors. theta energy: -39.316 Dist. restrs. and SS energy: -124.200 (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: 4 ===================================== Write number: 298 Temperature: 1.250000 Total energy: -707.413087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.413087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.213087 (E_RNA) where: Base-Base interactions energy: -395.016 where: short stacking energy: -147.116 Base-Backbone interact. energy: 5.384 local terms energy: -193.580795 where: bonds (distance) C4'-P energy: -38.676 bonds (distance) P-C4' energy: -47.943 flat angles C4'-P-C4' energy: -34.054 flat angles P-C4'-P energy: -31.738 tors. eta vs tors. theta energy: -41.169 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 298 Temperature: 1.300000 Total energy: -693.589960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.589960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.389960 (E_RNA) where: Base-Base interactions energy: -384.927 where: short stacking energy: -139.406 Base-Backbone interact. energy: 8.775 local terms energy: -193.238093 where: bonds (distance) C4'-P energy: -38.290 bonds (distance) P-C4' energy: -47.939 flat angles C4'-P-C4' energy: -35.184 flat angles P-C4'-P energy: -34.747 tors. eta vs tors. theta energy: -37.077 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 298 Temperature: 1.350000 Total energy: -711.104021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.104021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.904021 (E_RNA) where: Base-Base interactions energy: -391.904 where: short stacking energy: -151.738 Base-Backbone interact. energy: 5.396 local terms energy: -200.396607 where: bonds (distance) C4'-P energy: -40.100 bonds (distance) P-C4' energy: -47.492 flat angles C4'-P-C4' energy: -36.793 flat angles P-C4'-P energy: -33.694 tors. eta vs tors. theta energy: -42.318 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 299 Temperature: 0.900000 Total energy: -719.536092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.536092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.336092 (E_RNA) where: Base-Base interactions energy: -398.818 where: short stacking energy: -154.195 Base-Backbone interact. energy: 2.725 local terms energy: -199.242727 where: bonds (distance) C4'-P energy: -39.930 bonds (distance) P-C4' energy: -47.689 flat angles C4'-P-C4' energy: -36.089 flat angles P-C4'-P energy: -32.689 tors. eta vs tors. theta energy: -42.845 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 299 Temperature: 0.950000 Total energy: -722.415616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.415616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.215616 (E_RNA) where: Base-Base interactions energy: -406.393 where: short stacking energy: -149.295 Base-Backbone interact. energy: 5.311 local terms energy: -197.133657 where: bonds (distance) C4'-P energy: -40.464 bonds (distance) P-C4' energy: -47.921 flat angles C4'-P-C4' energy: -36.108 flat angles P-C4'-P energy: -31.017 tors. eta vs tors. theta energy: -41.623 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 299 Temperature: 1.000000 Total energy: -702.456233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.456233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.256233 (E_RNA) where: Base-Base interactions energy: -385.671 where: short stacking energy: -150.717 Base-Backbone interact. energy: 5.296 local terms energy: -197.881307 where: bonds (distance) C4'-P energy: -39.843 bonds (distance) P-C4' energy: -47.496 flat angles C4'-P-C4' energy: -36.432 flat angles P-C4'-P energy: -33.540 tors. eta vs tors. theta energy: -40.571 Dist. restrs. and SS energy: -124.200 (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: 1 ===================================== Write number: 299 Temperature: 1.050000 Total energy: -714.526112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.526112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.326112 (E_RNA) where: Base-Base interactions energy: -395.146 where: short stacking energy: -151.440 Base-Backbone interact. energy: 5.299 local terms energy: -200.479142 where: bonds (distance) C4'-P energy: -40.348 bonds (distance) P-C4' energy: -47.689 flat angles C4'-P-C4' energy: -35.688 flat angles P-C4'-P energy: -33.603 tors. eta vs tors. theta energy: -43.151 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 299 Temperature: 1.100000 Total energy: -713.549345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.549345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.349345 (E_RNA) where: Base-Base interactions energy: -396.932 where: short stacking energy: -152.200 Base-Backbone interact. energy: 5.299 local terms energy: -197.716810 where: bonds (distance) C4'-P energy: -38.498 bonds (distance) P-C4' energy: -46.382 flat angles C4'-P-C4' energy: -36.687 flat angles P-C4'-P energy: -32.944 tors. eta vs tors. theta energy: -43.207 Dist. restrs. and SS energy: -124.200 (S_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: 299 Temperature: 1.150000 Total energy: -703.560122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.560122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.360122 (E_RNA) where: Base-Base interactions energy: -387.745 where: short stacking energy: -149.429 Base-Backbone interact. energy: 5.153 local terms energy: -196.768413 where: bonds (distance) C4'-P energy: -39.785 bonds (distance) P-C4' energy: -47.492 flat angles C4'-P-C4' energy: -34.601 flat angles P-C4'-P energy: -34.952 tors. eta vs tors. theta energy: -39.938 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 299 Temperature: 1.200000 Total energy: -708.387511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.387511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.187511 (E_RNA) where: Base-Base interactions energy: -392.070 where: short stacking energy: -148.405 Base-Backbone interact. energy: 5.399 local terms energy: -197.517146 where: bonds (distance) C4'-P energy: -38.734 bonds (distance) P-C4' energy: -48.176 flat angles C4'-P-C4' energy: -36.087 flat angles P-C4'-P energy: -34.863 tors. eta vs tors. theta energy: -39.658 Dist. restrs. and SS energy: -124.200 (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: 5 ===================================== Write number: 299 Temperature: 1.250000 Total energy: -709.869977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.869977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.669977 (E_RNA) where: Base-Base interactions energy: -392.218 where: short stacking energy: -151.285 Base-Backbone interact. energy: 5.261 local terms energy: -198.713286 where: bonds (distance) C4'-P energy: -38.883 bonds (distance) P-C4' energy: -46.869 flat angles C4'-P-C4' energy: -36.094 flat angles P-C4'-P energy: -33.078 tors. eta vs tors. theta energy: -43.790 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 299 Temperature: 1.300000 Total energy: -701.338545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.338545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.138545 (E_RNA) where: Base-Base interactions energy: -395.904 where: short stacking energy: -154.416 Base-Backbone interact. energy: 8.753 local terms energy: -189.987173 where: bonds (distance) C4'-P energy: -37.724 bonds (distance) P-C4' energy: -46.747 flat angles C4'-P-C4' energy: -30.603 flat angles P-C4'-P energy: -33.422 tors. eta vs tors. theta energy: -41.492 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 299 Temperature: 1.350000 Total energy: -709.939544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.939544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.739544 (E_RNA) where: Base-Base interactions energy: -395.672 where: short stacking energy: -150.096 Base-Backbone interact. energy: 5.286 local terms energy: -195.353317 where: bonds (distance) C4'-P energy: -38.672 bonds (distance) P-C4' energy: -46.639 flat angles C4'-P-C4' energy: -36.199 flat angles P-C4'-P energy: -31.024 tors. eta vs tors. theta energy: -42.819 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 300 Temperature: 0.900000 Total energy: -723.338199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.338199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.138199 (E_RNA) where: Base-Base interactions energy: -404.194 where: short stacking energy: -149.023 Base-Backbone interact. energy: 5.309 local terms energy: -200.253076 where: bonds (distance) C4'-P energy: -39.930 bonds (distance) P-C4' energy: -48.172 flat angles C4'-P-C4' energy: -37.181 flat angles P-C4'-P energy: -34.617 tors. eta vs tors. theta energy: -40.353 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 300 Temperature: 0.950000 Total energy: -715.313860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.313860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.113860 (E_RNA) where: Base-Base interactions energy: -398.606 where: short stacking energy: -154.758 Base-Backbone interact. energy: 4.627 local terms energy: -197.135063 where: bonds (distance) C4'-P energy: -39.529 bonds (distance) P-C4' energy: -48.179 flat angles C4'-P-C4' energy: -35.472 flat angles P-C4'-P energy: -31.368 tors. eta vs tors. theta energy: -42.587 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 300 Temperature: 1.000000 Total energy: -714.816930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.816930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.616930 (E_RNA) where: Base-Base interactions energy: -398.608 where: short stacking energy: -154.913 Base-Backbone interact. energy: 4.685 local terms energy: -196.693817 where: bonds (distance) C4'-P energy: -40.340 bonds (distance) P-C4' energy: -48.179 flat angles C4'-P-C4' energy: -35.187 flat angles P-C4'-P energy: -31.583 tors. eta vs tors. theta energy: -41.406 Dist. restrs. and SS energy: -124.200 (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: 7 ===================================== Write number: 300 Temperature: 1.050000 Total energy: -711.353244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.353244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.153244 (E_RNA) where: Base-Base interactions energy: -398.683 where: short stacking energy: -147.417 Base-Backbone interact. energy: 5.504 local terms energy: -193.974392 where: bonds (distance) C4'-P energy: -37.214 bonds (distance) P-C4' energy: -46.744 flat angles C4'-P-C4' energy: -34.990 flat angles P-C4'-P energy: -33.316 tors. eta vs tors. theta energy: -41.710 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 300 Temperature: 1.100000 Total energy: -716.772391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.772391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.572391 (E_RNA) where: Base-Base interactions energy: -398.520 where: short stacking energy: -153.557 Base-Backbone interact. energy: 4.983 local terms energy: -199.035528 where: bonds (distance) C4'-P energy: -39.699 bonds (distance) P-C4' energy: -47.434 flat angles C4'-P-C4' energy: -35.606 flat angles P-C4'-P energy: -33.378 tors. eta vs tors. theta energy: -42.918 Dist. restrs. and SS energy: -124.200 (S_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: -711.525824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.525824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.325824 (E_RNA) where: Base-Base interactions energy: -397.475 where: short stacking energy: -151.254 Base-Backbone interact. energy: 5.196 local terms energy: -195.047449 where: bonds (distance) C4'-P energy: -39.503 bonds (distance) P-C4' energy: -47.456 flat angles C4'-P-C4' energy: -31.975 flat angles P-C4'-P energy: -31.379 tors. eta vs tors. theta energy: -44.734 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 300 Temperature: 1.200000 Total energy: -709.898024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.898024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.698024 (E_RNA) where: Base-Base interactions energy: -395.556 where: short stacking energy: -154.766 Base-Backbone interact. energy: 5.352 local terms energy: -195.493525 where: bonds (distance) C4'-P energy: -40.240 bonds (distance) P-C4' energy: -47.452 flat angles C4'-P-C4' energy: -33.646 flat angles P-C4'-P energy: -31.026 tors. eta vs tors. theta energy: -43.129 Dist. restrs. and SS energy: -124.200 (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: 300 Temperature: 1.250000 Total energy: -706.735484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.735484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.535484 (E_RNA) where: Base-Base interactions energy: -390.849 where: short stacking energy: -152.750 Base-Backbone interact. energy: 5.210 local terms energy: -196.897248 where: bonds (distance) C4'-P energy: -40.046 bonds (distance) P-C4' energy: -46.576 flat angles C4'-P-C4' energy: -35.234 flat angles P-C4'-P energy: -33.398 tors. eta vs tors. theta energy: -41.642 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 300 Temperature: 1.300000 Total energy: -703.432230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.432230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.232230 (E_RNA) where: Base-Base interactions energy: -389.171 where: short stacking energy: -151.814 Base-Backbone interact. energy: 5.419 local terms energy: -195.480197 where: bonds (distance) C4'-P energy: -37.992 bonds (distance) P-C4' energy: -47.431 flat angles C4'-P-C4' energy: -35.161 flat angles P-C4'-P energy: -31.419 tors. eta vs tors. theta energy: -43.477 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 300 Temperature: 1.350000 Total energy: -695.830323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.830323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.630323 (E_RNA) where: Base-Base interactions energy: -387.594 where: short stacking energy: -138.822 Base-Backbone interact. energy: 7.318 local terms energy: -191.354222 where: bonds (distance) C4'-P energy: -40.365 bonds (distance) P-C4' energy: -46.614 flat angles C4'-P-C4' energy: -35.032 flat angles P-C4'-P energy: -33.811 tors. eta vs tors. theta energy: -35.533 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 301 Temperature: 0.900000 Total energy: -720.634011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.634011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.434011 (E_RNA) where: Base-Base interactions energy: -405.503 where: short stacking energy: -150.295 Base-Backbone interact. energy: 5.246 local terms energy: -196.177243 where: bonds (distance) C4'-P energy: -38.548 bonds (distance) P-C4' energy: -47.939 flat angles C4'-P-C4' energy: -35.851 flat angles P-C4'-P energy: -34.052 tors. eta vs tors. theta energy: -39.787 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 301 Temperature: 0.950000 Total energy: -715.424509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.424509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.224509 (E_RNA) where: Base-Base interactions energy: -398.162 where: short stacking energy: -152.509 Base-Backbone interact. energy: 5.537 local terms energy: -198.599540 where: bonds (distance) C4'-P energy: -40.054 bonds (distance) P-C4' energy: -47.918 flat angles C4'-P-C4' energy: -34.677 flat angles P-C4'-P energy: -33.721 tors. eta vs tors. theta energy: -42.229 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 301 Temperature: 1.000000 Total energy: -715.915228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.915228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.715228 (E_RNA) where: Base-Base interactions energy: -397.894 where: short stacking energy: -152.497 Base-Backbone interact. energy: 2.554 local terms energy: -196.375796 where: bonds (distance) C4'-P energy: -40.054 bonds (distance) P-C4' energy: -46.130 flat angles C4'-P-C4' energy: -36.031 flat angles P-C4'-P energy: -31.098 tors. eta vs tors. theta energy: -43.063 Dist. restrs. and SS energy: -124.200 (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: 7 ===================================== Write number: 301 Temperature: 1.050000 Total energy: -712.138383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.138383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.938383 (E_RNA) where: Base-Base interactions energy: -398.810 where: short stacking energy: -149.829 Base-Backbone interact. energy: 4.977 local terms energy: -194.104783 where: bonds (distance) C4'-P energy: -38.697 bonds (distance) P-C4' energy: -46.879 flat angles C4'-P-C4' energy: -36.266 flat angles P-C4'-P energy: -28.021 tors. eta vs tors. theta energy: -44.243 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 301 Temperature: 1.100000 Total energy: -716.124659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.124659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.924659 (E_RNA) where: Base-Base interactions energy: -397.309 where: short stacking energy: -154.769 Base-Backbone interact. energy: 4.567 local terms energy: -199.182757 where: bonds (distance) C4'-P energy: -38.916 bonds (distance) P-C4' energy: -47.939 flat angles C4'-P-C4' energy: -34.886 flat angles P-C4'-P energy: -34.053 tors. eta vs tors. theta energy: -43.388 Dist. restrs. and SS energy: -124.200 (S_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: 301 Temperature: 1.150000 Total energy: -711.292856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.292856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.092856 (E_RNA) where: Base-Base interactions energy: -397.544 where: short stacking energy: -148.736 Base-Backbone interact. energy: 6.100 local terms energy: -195.648319 where: bonds (distance) C4'-P energy: -39.023 bonds (distance) P-C4' energy: -47.496 flat angles C4'-P-C4' energy: -33.159 flat angles P-C4'-P energy: -31.395 tors. eta vs tors. theta energy: -44.576 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 301 Temperature: 1.200000 Total energy: -700.742851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.742851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.542851 (E_RNA) where: Base-Base interactions energy: -385.458 where: short stacking energy: -147.742 Base-Backbone interact. energy: 5.119 local terms energy: -196.204711 where: bonds (distance) C4'-P energy: -38.986 bonds (distance) P-C4' energy: -47.946 flat angles C4'-P-C4' energy: -36.636 flat angles P-C4'-P energy: -31.876 tors. eta vs tors. theta energy: -40.761 Dist. restrs. and SS energy: -124.200 (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: 3 ===================================== Write number: 301 Temperature: 1.250000 Total energy: -708.418772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.418772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.218772 (E_RNA) where: Base-Base interactions energy: -393.941 where: short stacking energy: -149.057 Base-Backbone interact. energy: 5.266 local terms energy: -195.543507 where: bonds (distance) C4'-P energy: -37.781 bonds (distance) P-C4' energy: -45.302 flat angles C4'-P-C4' energy: -36.606 flat angles P-C4'-P energy: -33.312 tors. eta vs tors. theta energy: -42.543 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 301 Temperature: 1.300000 Total energy: -706.152200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.152200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.952200 (E_RNA) where: Base-Base interactions energy: -393.447 where: short stacking energy: -153.878 Base-Backbone interact. energy: 5.415 local terms energy: -193.920147 where: bonds (distance) C4'-P energy: -37.977 bonds (distance) P-C4' energy: -45.366 flat angles C4'-P-C4' energy: -36.082 flat angles P-C4'-P energy: -32.629 tors. eta vs tors. theta energy: -41.865 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 301 Temperature: 1.350000 Total energy: -700.138639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.138639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.938639 (E_RNA) where: Base-Base interactions energy: -392.004 where: short stacking energy: -141.444 Base-Backbone interact. energy: 5.267 local terms energy: -189.201555 where: bonds (distance) C4'-P energy: -38.253 bonds (distance) P-C4' energy: -47.023 flat angles C4'-P-C4' energy: -32.715 flat angles P-C4'-P energy: -28.937 tors. eta vs tors. theta energy: -42.273 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 302 Temperature: 0.900000 Total energy: -716.851306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.851306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.651306 (E_RNA) where: Base-Base interactions energy: -395.894 where: short stacking energy: -152.655 Base-Backbone interact. energy: 2.385 local terms energy: -199.142663 where: bonds (distance) C4'-P energy: -38.982 bonds (distance) P-C4' energy: -47.707 flat angles C4'-P-C4' energy: -35.530 flat angles P-C4'-P energy: -34.131 tors. eta vs tors. theta energy: -42.793 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 302 Temperature: 0.950000 Total energy: -720.468395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.468395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.268395 (E_RNA) where: Base-Base interactions energy: -407.290 where: short stacking energy: -148.062 Base-Backbone interact. energy: 5.255 local terms energy: -194.232984 where: bonds (distance) C4'-P energy: -40.179 bonds (distance) P-C4' energy: -47.428 flat angles C4'-P-C4' energy: -31.339 flat angles P-C4'-P energy: -33.605 tors. eta vs tors. theta energy: -41.683 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 302 Temperature: 1.000000 Total energy: -712.976311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.976311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.776311 (E_RNA) where: Base-Base interactions energy: -397.218 where: short stacking energy: -153.909 Base-Backbone interact. energy: 5.412 local terms energy: -196.970217 where: bonds (distance) C4'-P energy: -39.102 bonds (distance) P-C4' energy: -46.618 flat angles C4'-P-C4' energy: -36.254 flat angles P-C4'-P energy: -32.382 tors. eta vs tors. theta energy: -42.615 Dist. restrs. and SS energy: -124.200 (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: 7 ===================================== Write number: 302 Temperature: 1.050000 Total energy: -713.783905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.783905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.583905 (E_RNA) where: Base-Base interactions energy: -401.854 where: short stacking energy: -156.087 Base-Backbone interact. energy: 5.462 local terms energy: -193.191701 where: bonds (distance) C4'-P energy: -39.955 bonds (distance) P-C4' energy: -45.977 flat angles C4'-P-C4' energy: -36.012 flat angles P-C4'-P energy: -28.329 tors. eta vs tors. theta energy: -42.918 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 302 Temperature: 1.100000 Total energy: -694.989892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.989892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.789892 (E_RNA) where: Base-Base interactions energy: -382.152 where: short stacking energy: -148.784 Base-Backbone interact. energy: 5.222 local terms energy: -193.859537 where: bonds (distance) C4'-P energy: -39.707 bonds (distance) P-C4' energy: -47.660 flat angles C4'-P-C4' energy: -35.933 flat angles P-C4'-P energy: -32.479 tors. eta vs tors. theta energy: -38.081 Dist. restrs. and SS energy: -124.200 (S_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: 302 Temperature: 1.150000 Total energy: -712.557858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.557858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.357858 (E_RNA) where: Base-Base interactions energy: -394.099 where: short stacking energy: -151.751 Base-Backbone interact. energy: 5.459 local terms energy: -199.716899 where: bonds (distance) C4'-P energy: -38.808 bonds (distance) P-C4' energy: -47.921 flat angles C4'-P-C4' energy: -36.588 flat angles P-C4'-P energy: -34.654 tors. eta vs tors. theta energy: -41.745 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 302 Temperature: 1.200000 Total energy: -708.359876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.359876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.159876 (E_RNA) where: Base-Base interactions energy: -390.485 where: short stacking energy: -148.764 Base-Backbone interact. energy: 5.299 local terms energy: -198.973800 where: bonds (distance) C4'-P energy: -40.133 bonds (distance) P-C4' energy: -48.179 flat angles C4'-P-C4' energy: -34.141 flat angles P-C4'-P energy: -34.152 tors. eta vs tors. theta energy: -42.368 Dist. restrs. and SS energy: -124.200 (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: 2 ===================================== Write number: 302 Temperature: 1.250000 Total energy: -710.700629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.700629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.500629 (E_RNA) where: Base-Base interactions energy: -392.047 where: short stacking energy: -152.867 Base-Backbone interact. energy: 4.070 local terms energy: -198.524284 where: bonds (distance) C4'-P energy: -40.108 bonds (distance) P-C4' energy: -47.950 flat angles C4'-P-C4' energy: -34.714 flat angles P-C4'-P energy: -32.981 tors. eta vs tors. theta energy: -42.771 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 302 Temperature: 1.300000 Total energy: -701.546232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.546232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.346232 (E_RNA) where: Base-Base interactions energy: -385.620 where: short stacking energy: -149.218 Base-Backbone interact. energy: 5.152 local terms energy: -196.877865 where: bonds (distance) C4'-P energy: -40.240 bonds (distance) P-C4' energy: -47.713 flat angles C4'-P-C4' energy: -35.574 flat angles P-C4'-P energy: -31.438 tors. eta vs tors. theta energy: -41.912 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 302 Temperature: 1.350000 Total energy: -697.046766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.046766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.846766 (E_RNA) where: Base-Base interactions energy: -383.396 where: short stacking energy: -146.492 Base-Backbone interact. energy: 5.456 local terms energy: -194.906708 where: bonds (distance) C4'-P energy: -40.046 bonds (distance) P-C4' energy: -47.002 flat angles C4'-P-C4' energy: -33.798 flat angles P-C4'-P energy: -33.193 tors. eta vs tors. theta energy: -40.869 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 303 Temperature: 0.900000 Total energy: -715.298961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.298961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.098961 (E_RNA) where: Base-Base interactions energy: -398.154 where: short stacking energy: -150.583 Base-Backbone interact. energy: 5.058 local terms energy: -198.003471 where: bonds (distance) C4'-P energy: -40.588 bonds (distance) P-C4' energy: -47.235 flat angles C4'-P-C4' energy: -33.891 flat angles P-C4'-P energy: -32.579 tors. eta vs tors. theta energy: -43.711 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 303 Temperature: 0.950000 Total energy: -721.904614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.904614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.704614 (E_RNA) where: Base-Base interactions energy: -405.723 where: short stacking energy: -148.265 Base-Backbone interact. energy: 5.242 local terms energy: -197.223405 where: bonds (distance) C4'-P energy: -39.363 bonds (distance) P-C4' energy: -46.765 flat angles C4'-P-C4' energy: -35.926 flat angles P-C4'-P energy: -33.813 tors. eta vs tors. theta energy: -41.356 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 303 Temperature: 1.000000 Total energy: -710.505680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.505680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.305680 (E_RNA) where: Base-Base interactions energy: -395.986 where: short stacking energy: -152.179 Base-Backbone interact. energy: 5.409 local terms energy: -195.728774 where: bonds (distance) C4'-P energy: -40.240 bonds (distance) P-C4' energy: -47.689 flat angles C4'-P-C4' energy: -34.021 flat angles P-C4'-P energy: -33.252 tors. eta vs tors. theta energy: -40.526 Dist. restrs. and SS energy: -124.200 (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: 7 ===================================== Write number: 303 Temperature: 1.050000 Total energy: -717.972958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.972958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.772958 (E_RNA) where: Base-Base interactions energy: -401.590 where: short stacking energy: -154.947 Base-Backbone interact. energy: 4.924 local terms energy: -197.106452 where: bonds (distance) C4'-P energy: -36.908 bonds (distance) P-C4' energy: -47.710 flat angles C4'-P-C4' energy: -35.056 flat angles P-C4'-P energy: -34.143 tors. eta vs tors. theta energy: -43.289 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 303 Temperature: 1.100000 Total energy: -711.121616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.121616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.921616 (E_RNA) where: Base-Base interactions energy: -397.470 where: short stacking energy: -154.163 Base-Backbone interact. energy: 6.599 local terms energy: -196.050334 where: bonds (distance) C4'-P energy: -38.356 bonds (distance) P-C4' energy: -47.943 flat angles C4'-P-C4' energy: -35.604 flat angles P-C4'-P energy: -32.062 tors. eta vs tors. theta energy: -42.085 Dist. restrs. and SS energy: -124.200 (S_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: 303 Temperature: 1.150000 Total energy: -706.945957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.945957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.745957 (E_RNA) where: Base-Base interactions energy: -394.282 where: short stacking energy: -146.881 Base-Backbone interact. energy: 5.205 local terms energy: -193.669434 where: bonds (distance) C4'-P energy: -34.247 bonds (distance) P-C4' energy: -46.382 flat angles C4'-P-C4' energy: -36.955 flat angles P-C4'-P energy: -33.844 tors. eta vs tors. theta energy: -42.242 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 303 Temperature: 1.200000 Total energy: -712.431397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.431397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.231397 (E_RNA) where: Base-Base interactions energy: -394.165 where: short stacking energy: -151.975 Base-Backbone interact. energy: 4.781 local terms energy: -198.847729 where: bonds (distance) C4'-P energy: -39.209 bonds (distance) P-C4' energy: -47.710 flat angles C4'-P-C4' energy: -35.248 flat angles P-C4'-P energy: -32.982 tors. eta vs tors. theta energy: -43.699 Dist. restrs. and SS energy: -124.200 (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: 4 ===================================== Write number: 303 Temperature: 1.250000 Total energy: -709.037780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.037780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.837780 (E_RNA) where: Base-Base interactions energy: -395.057 where: short stacking energy: -144.249 Base-Backbone interact. energy: 5.879 local terms energy: -195.659714 where: bonds (distance) C4'-P energy: -38.341 bonds (distance) P-C4' energy: -47.939 flat angles C4'-P-C4' energy: -36.602 flat angles P-C4'-P energy: -31.814 tors. eta vs tors. theta energy: -40.963 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 303 Temperature: 1.300000 Total energy: -703.912784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.912784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.712784 (E_RNA) where: Base-Base interactions energy: -399.228 where: short stacking energy: -148.685 Base-Backbone interact. energy: 5.394 local terms energy: -185.878669 where: bonds (distance) C4'-P energy: -37.425 bonds (distance) P-C4' energy: -45.952 flat angles C4'-P-C4' energy: -29.305 flat angles P-C4'-P energy: -33.381 tors. eta vs tors. theta energy: -39.814 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 303 Temperature: 1.350000 Total energy: -697.479685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.479685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.279685 (E_RNA) where: Base-Base interactions energy: -383.487 where: short stacking energy: -141.674 Base-Backbone interact. energy: 5.472 local terms energy: -195.264914 where: bonds (distance) C4'-P energy: -39.591 bonds (distance) P-C4' energy: -47.499 flat angles C4'-P-C4' energy: -35.584 flat angles P-C4'-P energy: -32.527 tors. eta vs tors. theta energy: -40.064 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 304 Temperature: 0.900000 Total energy: -725.234597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.234597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.034597 (E_RNA) where: Base-Base interactions energy: -409.733 where: short stacking energy: -149.567 Base-Backbone interact. energy: 5.343 local terms energy: -196.645296 where: bonds (distance) C4'-P energy: -40.100 bonds (distance) P-C4' energy: -47.685 flat angles C4'-P-C4' energy: -34.947 flat angles P-C4'-P energy: -32.131 tors. eta vs tors. theta energy: -41.782 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 304 Temperature: 0.950000 Total energy: -716.839436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.839436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.639436 (E_RNA) where: Base-Base interactions energy: -400.933 where: short stacking energy: -148.507 Base-Backbone interact. energy: 4.701 local terms energy: -196.407556 where: bonds (distance) C4'-P energy: -38.813 bonds (distance) P-C4' energy: -46.937 flat angles C4'-P-C4' energy: -36.244 flat angles P-C4'-P energy: -30.247 tors. eta vs tors. theta energy: -44.168 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 304 Temperature: 1.000000 Total energy: -713.531124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.531124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.331124 (E_RNA) where: Base-Base interactions energy: -397.150 where: short stacking energy: -152.743 Base-Backbone interact. energy: 5.355 local terms energy: -197.536321 where: bonds (distance) C4'-P energy: -39.015 bonds (distance) P-C4' energy: -47.496 flat angles C4'-P-C4' energy: -36.356 flat angles P-C4'-P energy: -32.422 tors. eta vs tors. theta energy: -42.247 Dist. restrs. and SS energy: -124.200 (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: 6 ===================================== Write number: 304 Temperature: 1.050000 Total energy: -707.902646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.902646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.702646 (E_RNA) where: Base-Base interactions energy: -393.506 where: short stacking energy: -140.320 Base-Backbone interact. energy: 5.328 local terms energy: -195.524656 where: bonds (distance) C4'-P energy: -39.281 bonds (distance) P-C4' energy: -48.172 flat angles C4'-P-C4' energy: -34.533 flat angles P-C4'-P energy: -33.759 tors. eta vs tors. theta energy: -39.779 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 304 Temperature: 1.100000 Total energy: -714.798075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.798075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.598075 (E_RNA) where: Base-Base interactions energy: -396.454 where: short stacking energy: -154.127 Base-Backbone interact. energy: 5.296 local terms energy: -199.440417 where: bonds (distance) C4'-P energy: -39.611 bonds (distance) P-C4' energy: -47.431 flat angles C4'-P-C4' energy: -36.145 flat angles P-C4'-P energy: -33.417 tors. eta vs tors. theta energy: -42.837 Dist. restrs. and SS energy: -124.200 (S_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: 304 Temperature: 1.150000 Total energy: -707.149690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.149690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.949690 (E_RNA) where: Base-Base interactions energy: -396.052 where: short stacking energy: -146.554 Base-Backbone interact. energy: 5.303 local terms energy: -192.201468 where: bonds (distance) C4'-P energy: -39.541 bonds (distance) P-C4' energy: -45.692 flat angles C4'-P-C4' energy: -34.094 flat angles P-C4'-P energy: -31.052 tors. eta vs tors. theta energy: -41.823 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 304 Temperature: 1.200000 Total energy: -705.039579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.039579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.839579 (E_RNA) where: Base-Base interactions energy: -389.871 where: short stacking energy: -144.495 Base-Backbone interact. energy: 5.619 local terms energy: -196.587816 where: bonds (distance) C4'-P energy: -37.913 bonds (distance) P-C4' energy: -47.424 flat angles C4'-P-C4' energy: -36.974 flat angles P-C4'-P energy: -32.651 tors. eta vs tors. theta energy: -41.626 Dist. restrs. and SS energy: -124.200 (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: 4 ===================================== Write number: 304 Temperature: 1.250000 Total energy: -712.379580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.379580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.179580 (E_RNA) where: Base-Base interactions energy: -400.861 where: short stacking energy: -146.176 Base-Backbone interact. energy: 5.100 local terms energy: -192.418287 where: bonds (distance) C4'-P energy: -39.992 bonds (distance) P-C4' energy: -46.605 flat angles C4'-P-C4' energy: -32.644 flat angles P-C4'-P energy: -32.647 tors. eta vs tors. theta energy: -40.529 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 304 Temperature: 1.300000 Total energy: -702.062929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.062929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.862929 (E_RNA) where: Base-Base interactions energy: -386.772 where: short stacking energy: -144.813 Base-Backbone interact. energy: 5.306 local terms energy: -196.397329 where: bonds (distance) C4'-P energy: -40.480 bonds (distance) P-C4' energy: -47.939 flat angles C4'-P-C4' energy: -36.264 flat angles P-C4'-P energy: -31.742 tors. eta vs tors. theta energy: -39.971 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 304 Temperature: 1.350000 Total energy: -696.365585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.365585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.165585 (E_RNA) where: Base-Base interactions energy: -384.729 where: short stacking energy: -148.323 Base-Backbone interact. energy: 3.469 local terms energy: -190.905045 where: bonds (distance) C4'-P energy: -39.876 bonds (distance) P-C4' energy: -47.943 flat angles C4'-P-C4' energy: -34.453 flat angles P-C4'-P energy: -28.929 tors. eta vs tors. theta energy: -39.703 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 305 Temperature: 0.900000 Total energy: -723.309765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.309765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.109765 (E_RNA) where: Base-Base interactions energy: -406.127 where: short stacking energy: -148.734 Base-Backbone interact. energy: 4.841 local terms energy: -197.823462 where: bonds (distance) C4'-P energy: -39.492 bonds (distance) P-C4' energy: -47.713 flat angles C4'-P-C4' energy: -35.220 flat angles P-C4'-P energy: -32.980 tors. eta vs tors. theta energy: -42.418 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 305 Temperature: 0.950000 Total energy: -719.052830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.052830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.852830 (E_RNA) where: Base-Base interactions energy: -403.961 where: short stacking energy: -147.055 Base-Backbone interact. energy: 5.747 local terms energy: -196.639281 where: bonds (distance) C4'-P energy: -39.387 bonds (distance) P-C4' energy: -47.399 flat angles C4'-P-C4' energy: -35.406 flat angles P-C4'-P energy: -32.082 tors. eta vs tors. theta energy: -42.364 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 305 Temperature: 1.000000 Total energy: -708.230901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.230901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.030901 (E_RNA) where: Base-Base interactions energy: -395.582 where: short stacking energy: -142.645 Base-Backbone interact. energy: 4.957 local terms energy: -193.405297 where: bonds (distance) C4'-P energy: -39.554 bonds (distance) P-C4' energy: -47.161 flat angles C4'-P-C4' energy: -34.629 flat angles P-C4'-P energy: -33.362 tors. eta vs tors. theta energy: -38.700 Dist. restrs. and SS energy: -124.200 (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: 3 ===================================== Write number: 305 Temperature: 1.050000 Total energy: -714.698945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.698945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.498945 (E_RNA) where: Base-Base interactions energy: -395.430 where: short stacking energy: -154.961 Base-Backbone interact. energy: 4.058 local terms energy: -199.126554 where: bonds (distance) C4'-P energy: -39.777 bonds (distance) P-C4' energy: -47.657 flat angles C4'-P-C4' energy: -36.105 flat angles P-C4'-P energy: -33.667 tors. eta vs tors. theta energy: -41.920 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 305 Temperature: 1.100000 Total energy: -709.903249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.903249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.703249 (E_RNA) where: Base-Base interactions energy: -396.364 where: short stacking energy: -154.475 Base-Backbone interact. energy: 4.321 local terms energy: -193.659568 where: bonds (distance) C4'-P energy: -36.999 bonds (distance) P-C4' energy: -46.533 flat angles C4'-P-C4' energy: -35.080 flat angles P-C4'-P energy: -33.013 tors. eta vs tors. theta energy: -42.035 Dist. restrs. and SS energy: -124.200 (S_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: 305 Temperature: 1.150000 Total energy: -709.618203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.618203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.418203 (E_RNA) where: Base-Base interactions energy: -395.449 where: short stacking energy: -149.413 Base-Backbone interact. energy: 7.666 local terms energy: -197.634804 where: bonds (distance) C4'-P energy: -37.897 bonds (distance) P-C4' energy: -47.489 flat angles C4'-P-C4' energy: -37.162 flat angles P-C4'-P energy: -31.648 tors. eta vs tors. theta energy: -43.439 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 305 Temperature: 1.200000 Total energy: -709.034613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.034613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.834613 (E_RNA) where: Base-Base interactions energy: -397.929 where: short stacking energy: -144.406 Base-Backbone interact. energy: 5.230 local terms energy: -192.136180 where: bonds (distance) C4'-P energy: -38.878 bonds (distance) P-C4' energy: -46.192 flat angles C4'-P-C4' energy: -33.255 flat angles P-C4'-P energy: -33.370 tors. eta vs tors. theta energy: -40.441 Dist. restrs. and SS energy: -124.200 (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: 305 Temperature: 1.250000 Total energy: -713.271106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.271106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.071106 (E_RNA) where: Base-Base interactions energy: -401.351 where: short stacking energy: -144.220 Base-Backbone interact. energy: 4.972 local terms energy: -192.692099 where: bonds (distance) C4'-P energy: -38.721 bonds (distance) P-C4' energy: -46.903 flat angles C4'-P-C4' energy: -36.039 flat angles P-C4'-P energy: -30.276 tors. eta vs tors. theta energy: -40.753 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 305 Temperature: 1.300000 Total energy: -703.326746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.326746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.126746 (E_RNA) where: Base-Base interactions energy: -390.378 where: short stacking energy: -147.182 Base-Backbone interact. energy: 6.081 local terms energy: -194.829283 where: bonds (distance) C4'-P energy: -40.240 bonds (distance) P-C4' energy: -47.943 flat angles C4'-P-C4' energy: -35.482 flat angles P-C4'-P energy: -28.341 tors. eta vs tors. theta energy: -42.823 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 305 Temperature: 1.350000 Total energy: -700.827286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.827286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.627286 (E_RNA) where: Base-Base interactions energy: -385.424 where: short stacking energy: -150.745 Base-Backbone interact. energy: 5.372 local terms energy: -196.575736 where: bonds (distance) C4'-P energy: -39.317 bonds (distance) P-C4' energy: -47.499 flat angles C4'-P-C4' energy: -34.785 flat angles P-C4'-P energy: -34.058 tors. eta vs tors. theta energy: -40.917 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 306 Temperature: 0.900000 Total energy: -721.104432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.104432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.904432 (E_RNA) where: Base-Base interactions energy: -405.907 where: short stacking energy: -149.870 Base-Backbone interact. energy: 5.289 local terms energy: -196.287239 where: bonds (distance) C4'-P energy: -40.240 bonds (distance) P-C4' energy: -47.943 flat angles C4'-P-C4' energy: -36.709 flat angles P-C4'-P energy: -31.469 tors. eta vs tors. theta energy: -39.926 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 306 Temperature: 0.950000 Total energy: -724.563491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.563491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.363491 (E_RNA) where: Base-Base interactions energy: -406.350 where: short stacking energy: -149.395 Base-Backbone interact. energy: 5.161 local terms energy: -199.174409 where: bonds (distance) C4'-P energy: -40.464 bonds (distance) P-C4' energy: -47.002 flat angles C4'-P-C4' energy: -35.887 flat angles P-C4'-P energy: -34.138 tors. eta vs tors. theta energy: -41.683 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 306 Temperature: 1.000000 Total energy: -714.693532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.693532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.493532 (E_RNA) where: Base-Base interactions energy: -399.821 where: short stacking energy: -148.017 Base-Backbone interact. energy: 4.874 local terms energy: -195.546975 where: bonds (distance) C4'-P energy: -39.645 bonds (distance) P-C4' energy: -47.710 flat angles C4'-P-C4' energy: -34.749 flat angles P-C4'-P energy: -32.131 tors. eta vs tors. theta energy: -41.312 Dist. restrs. and SS energy: -124.200 (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: 1 ===================================== Write number: 306 Temperature: 1.050000 Total energy: -717.187433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.187433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.987433 (E_RNA) where: Base-Base interactions energy: -402.809 where: short stacking energy: -148.503 Base-Backbone interact. energy: 5.195 local terms energy: -195.372836 where: bonds (distance) C4'-P energy: -39.992 bonds (distance) P-C4' energy: -45.695 flat angles C4'-P-C4' energy: -34.912 flat angles P-C4'-P energy: -33.962 tors. eta vs tors. theta energy: -40.812 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 306 Temperature: 1.100000 Total energy: -711.956754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.956754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.756754 (E_RNA) where: Base-Base interactions energy: -393.919 where: short stacking energy: -150.724 Base-Backbone interact. energy: 4.301 local terms energy: -198.139619 where: bonds (distance) C4'-P energy: -39.094 bonds (distance) P-C4' energy: -46.480 flat angles C4'-P-C4' energy: -34.933 flat angles P-C4'-P energy: -34.295 tors. eta vs tors. theta energy: -43.338 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 306 Temperature: 1.150000 Total energy: -708.400331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.400331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.200331 (E_RNA) where: Base-Base interactions energy: -390.781 where: short stacking energy: -147.498 Base-Backbone interact. energy: 5.342 local terms energy: -198.762162 where: bonds (distance) C4'-P energy: -39.718 bonds (distance) P-C4' energy: -47.685 flat angles C4'-P-C4' energy: -36.415 flat angles P-C4'-P energy: -33.673 tors. eta vs tors. theta energy: -41.271 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 306 Temperature: 1.200000 Total energy: -699.523681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.523681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.323681 (E_RNA) where: Base-Base interactions energy: -388.978 where: short stacking energy: -149.463 Base-Backbone interact. energy: 5.445 local terms energy: -191.790308 where: bonds (distance) C4'-P energy: -40.348 bonds (distance) P-C4' energy: -46.096 flat angles C4'-P-C4' energy: -33.856 flat angles P-C4'-P energy: -30.202 tors. eta vs tors. theta energy: -41.288 Dist. restrs. and SS energy: -124.200 (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: 5 ===================================== Write number: 306 Temperature: 1.250000 Total energy: -702.482236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.482236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.282236 (E_RNA) where: Base-Base interactions energy: -391.429 where: short stacking energy: -145.926 Base-Backbone interact. energy: 5.318 local terms energy: -192.170903 where: bonds (distance) C4'-P energy: -36.589 bonds (distance) P-C4' energy: -45.667 flat angles C4'-P-C4' energy: -35.727 flat angles P-C4'-P energy: -31.164 tors. eta vs tors. theta energy: -43.024 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 306 Temperature: 1.300000 Total energy: -700.175308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.175308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.975308 (E_RNA) where: Base-Base interactions energy: -387.568 where: short stacking energy: -147.528 Base-Backbone interact. energy: 5.434 local terms energy: -193.840892 where: bonds (distance) C4'-P energy: -39.545 bonds (distance) P-C4' energy: -47.263 flat angles C4'-P-C4' energy: -35.728 flat angles P-C4'-P energy: -32.654 tors. eta vs tors. theta energy: -38.651 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 306 Temperature: 1.350000 Total energy: -701.886300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.886300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.686300 (E_RNA) where: Base-Base interactions energy: -387.038 where: short stacking energy: -149.595 Base-Backbone interact. energy: 5.455 local terms energy: -196.102340 where: bonds (distance) C4'-P energy: -40.456 bonds (distance) P-C4' energy: -47.428 flat angles C4'-P-C4' energy: -33.981 flat angles P-C4'-P energy: -30.969 tors. eta vs tors. theta energy: -43.270 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 307 Temperature: 0.900000 Total energy: -722.985404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.985404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.785404 (E_RNA) where: Base-Base interactions energy: -405.680 where: short stacking energy: -150.557 Base-Backbone interact. energy: 5.219 local terms energy: -198.324503 where: bonds (distance) C4'-P energy: -39.992 bonds (distance) P-C4' energy: -47.685 flat angles C4'-P-C4' energy: -36.113 flat angles P-C4'-P energy: -32.360 tors. eta vs tors. theta energy: -42.174 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 307 Temperature: 0.950000 Total energy: -713.074055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.074055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.874055 (E_RNA) where: Base-Base interactions energy: -396.743 where: short stacking energy: -151.124 Base-Backbone interact. energy: 5.283 local terms energy: -197.413499 where: bonds (distance) C4'-P energy: -40.365 bonds (distance) P-C4' energy: -47.946 flat angles C4'-P-C4' energy: -35.103 flat angles P-C4'-P energy: -32.463 tors. eta vs tors. theta energy: -41.537 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 307 Temperature: 1.000000 Total energy: -721.054268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.054268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.854268 (E_RNA) where: Base-Base interactions energy: -404.195 where: short stacking energy: -147.603 Base-Backbone interact. energy: 5.358 local terms energy: -198.017676 where: bonds (distance) C4'-P energy: -40.054 bonds (distance) P-C4' energy: -47.689 flat angles C4'-P-C4' energy: -35.077 flat angles P-C4'-P energy: -34.142 tors. eta vs tors. theta energy: -41.055 Dist. restrs. and SS energy: -124.200 (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: 1 ===================================== Write number: 307 Temperature: 1.050000 Total energy: -721.239377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.239377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.039377 (E_RNA) where: Base-Base interactions energy: -406.347 where: short stacking energy: -148.644 Base-Backbone interact. energy: 5.266 local terms energy: -195.958263 where: bonds (distance) C4'-P energy: -40.240 bonds (distance) P-C4' energy: -47.496 flat angles C4'-P-C4' energy: -35.105 flat angles P-C4'-P energy: -31.995 tors. eta vs tors. theta energy: -41.122 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 307 Temperature: 1.100000 Total energy: -708.310554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.310554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.110554 (E_RNA) where: Base-Base interactions energy: -394.808 where: short stacking energy: -143.101 Base-Backbone interact. energy: 5.286 local terms energy: -194.587885 where: bonds (distance) C4'-P energy: -39.885 bonds (distance) P-C4' energy: -46.998 flat angles C4'-P-C4' energy: -32.913 flat angles P-C4'-P energy: -32.574 tors. eta vs tors. theta energy: -42.218 Dist. restrs. and SS energy: -124.200 (S_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: 307 Temperature: 1.150000 Total energy: -712.072310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.072310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.872310 (E_RNA) where: Base-Base interactions energy: -400.041 where: short stacking energy: -146.649 Base-Backbone interact. energy: 5.095 local terms energy: -192.926182 where: bonds (distance) C4'-P energy: -38.519 bonds (distance) P-C4' energy: -47.496 flat angles C4'-P-C4' energy: -31.836 flat angles P-C4'-P energy: -32.076 tors. eta vs tors. theta energy: -43.001 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 307 Temperature: 1.200000 Total energy: -701.939521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.939521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.739521 (E_RNA) where: Base-Base interactions energy: -386.206 where: short stacking energy: -150.521 Base-Backbone interact. energy: 5.346 local terms energy: -196.879451 where: bonds (distance) C4'-P energy: -39.690 bonds (distance) P-C4' energy: -45.593 flat angles C4'-P-C4' energy: -35.546 flat angles P-C4'-P energy: -33.138 tors. eta vs tors. theta energy: -42.912 Dist. restrs. and SS energy: -124.200 (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: 2 ===================================== Write number: 307 Temperature: 1.250000 Total energy: -700.917643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.917643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.717643 (E_RNA) where: Base-Base interactions energy: -387.079 where: short stacking energy: -142.241 Base-Backbone interact. energy: 5.976 local terms energy: -195.615436 where: bonds (distance) C4'-P energy: -40.054 bonds (distance) P-C4' energy: -45.241 flat angles C4'-P-C4' energy: -34.908 flat angles P-C4'-P energy: -32.523 tors. eta vs tors. theta energy: -42.889 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 307 Temperature: 1.300000 Total energy: -711.658979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.658979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.458979 (E_RNA) where: Base-Base interactions energy: -395.209 where: short stacking energy: -150.942 Base-Backbone interact. energy: 3.091 local terms energy: -195.340576 where: bonds (distance) C4'-P energy: -37.347 bonds (distance) P-C4' energy: -47.235 flat angles C4'-P-C4' energy: -35.883 flat angles P-C4'-P energy: -31.771 tors. eta vs tors. theta energy: -43.104 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 307 Temperature: 1.350000 Total energy: -710.512109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.512109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.312109 (E_RNA) where: Base-Base interactions energy: -394.431 where: short stacking energy: -152.180 Base-Backbone interact. energy: 5.470 local terms energy: -197.351369 where: bonds (distance) C4'-P energy: -38.449 bonds (distance) P-C4' energy: -47.682 flat angles C4'-P-C4' energy: -36.902 flat angles P-C4'-P energy: -32.156 tors. eta vs tors. theta energy: -42.162 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 308 Temperature: 0.900000 Total energy: -715.296991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.296991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.096991 (E_RNA) where: Base-Base interactions energy: -397.980 where: short stacking energy: -152.350 Base-Backbone interact. energy: 5.769 local terms energy: -198.885722 where: bonds (distance) C4'-P energy: -39.645 bonds (distance) P-C4' energy: -46.741 flat angles C4'-P-C4' energy: -34.498 flat angles P-C4'-P energy: -33.175 tors. eta vs tors. theta energy: -44.828 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 308 Temperature: 0.950000 Total energy: -719.251988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.251988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.051988 (E_RNA) where: Base-Base interactions energy: -405.339 where: short stacking energy: -148.635 Base-Backbone interact. energy: 5.266 local terms energy: -194.979072 where: bonds (distance) C4'-P energy: -40.356 bonds (distance) P-C4' energy: -48.176 flat angles C4'-P-C4' energy: -35.396 flat angles P-C4'-P energy: -32.037 tors. eta vs tors. theta energy: -39.014 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 308 Temperature: 1.000000 Total energy: -720.871965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.871965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.671965 (E_RNA) where: Base-Base interactions energy: -404.631 where: short stacking energy: -146.244 Base-Backbone interact. energy: 5.295 local terms energy: -197.335947 where: bonds (distance) C4'-P energy: -40.001 bonds (distance) P-C4' energy: -47.943 flat angles C4'-P-C4' energy: -35.769 flat angles P-C4'-P energy: -32.140 tors. eta vs tors. theta energy: -41.483 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 308 Temperature: 1.050000 Total energy: -717.602219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.602219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.402219 (E_RNA) where: Base-Base interactions energy: -403.504 where: short stacking energy: -151.037 Base-Backbone interact. energy: 5.280 local terms energy: -195.177780 where: bonds (distance) C4'-P energy: -39.036 bonds (distance) P-C4' energy: -47.496 flat angles C4'-P-C4' energy: -34.384 flat angles P-C4'-P energy: -33.338 tors. eta vs tors. theta energy: -40.925 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 308 Temperature: 1.100000 Total energy: -714.217132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.217132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.017132 (E_RNA) where: Base-Base interactions energy: -396.433 where: short stacking energy: -153.567 Base-Backbone interact. energy: 5.422 local terms energy: -199.006807 where: bonds (distance) C4'-P energy: -39.487 bonds (distance) P-C4' energy: -47.424 flat angles C4'-P-C4' energy: -36.602 flat angles P-C4'-P energy: -32.831 tors. eta vs tors. theta energy: -42.663 Dist. restrs. and SS energy: -124.200 (S_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: 308 Temperature: 1.150000 Total energy: -710.288994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.288994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.088994 (E_RNA) where: Base-Base interactions energy: -396.410 where: short stacking energy: -141.619 Base-Backbone interact. energy: 5.218 local terms energy: -194.896823 where: bonds (distance) C4'-P energy: -39.031 bonds (distance) P-C4' energy: -47.692 flat angles C4'-P-C4' energy: -35.499 flat angles P-C4'-P energy: -32.416 tors. eta vs tors. theta energy: -40.258 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 308 Temperature: 1.200000 Total energy: -716.112939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.112939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.912939 (E_RNA) where: Base-Base interactions energy: -401.275 where: short stacking energy: -146.378 Base-Backbone interact. energy: 4.942 local terms energy: -195.580340 where: bonds (distance) C4'-P energy: -38.075 bonds (distance) P-C4' energy: -47.266 flat angles C4'-P-C4' energy: -36.211 flat angles P-C4'-P energy: -33.522 tors. eta vs tors. theta energy: -40.506 Dist. restrs. and SS energy: -124.200 (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: 6 ===================================== Write number: 308 Temperature: 1.250000 Total energy: -704.515459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.515459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.315459 (E_RNA) where: Base-Base interactions energy: -387.007 where: short stacking energy: -151.444 Base-Backbone interact. energy: 3.932 local terms energy: -197.240985 where: bonds (distance) C4'-P energy: -38.829 bonds (distance) P-C4' energy: -47.231 flat angles C4'-P-C4' energy: -36.626 flat angles P-C4'-P energy: -32.141 tors. eta vs tors. theta energy: -42.414 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 308 Temperature: 1.300000 Total energy: -708.021781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.021781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.821781 (E_RNA) where: Base-Base interactions energy: -396.863 where: short stacking energy: -152.372 Base-Backbone interact. energy: 5.236 local terms energy: -192.194978 where: bonds (distance) C4'-P energy: -39.397 bonds (distance) P-C4' energy: -40.501 flat angles C4'-P-C4' energy: -36.197 flat angles P-C4'-P energy: -33.188 tors. eta vs tors. theta energy: -42.912 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 308 Temperature: 1.350000 Total energy: -702.349010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.349010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.149010 (E_RNA) where: Base-Base interactions energy: -389.675 where: short stacking energy: -150.523 Base-Backbone interact. energy: 5.354 local terms energy: -193.828904 where: bonds (distance) C4'-P energy: -39.645 bonds (distance) P-C4' energy: -44.618 flat angles C4'-P-C4' energy: -36.184 flat angles P-C4'-P energy: -32.554 tors. eta vs tors. theta energy: -40.828 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 309 Temperature: 0.900000 Total energy: -711.345399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.345399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.145399 (E_RNA) where: Base-Base interactions energy: -400.927 where: short stacking energy: -149.236 Base-Backbone interact. energy: 5.025 local terms energy: -191.243531 where: bonds (distance) C4'-P energy: -39.459 bonds (distance) P-C4' energy: -44.983 flat angles C4'-P-C4' energy: -33.113 flat angles P-C4'-P energy: -32.628 tors. eta vs tors. theta energy: -41.061 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 309 Temperature: 0.950000 Total energy: -722.354594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.354594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.154594 (E_RNA) where: Base-Base interactions energy: -406.696 where: short stacking energy: -149.740 Base-Backbone interact. energy: 5.210 local terms energy: -196.668408 where: bonds (distance) C4'-P energy: -40.232 bonds (distance) P-C4' energy: -47.713 flat angles C4'-P-C4' energy: -34.979 flat angles P-C4'-P energy: -32.930 tors. eta vs tors. theta energy: -40.814 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 309 Temperature: 1.000000 Total energy: -716.323928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.323928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.123928 (E_RNA) where: Base-Base interactions energy: -402.922 where: short stacking energy: -145.652 Base-Backbone interact. energy: 5.071 local terms energy: -194.273031 where: bonds (distance) C4'-P energy: -39.503 bonds (distance) P-C4' energy: -47.685 flat angles C4'-P-C4' energy: -34.556 flat angles P-C4'-P energy: -32.618 tors. eta vs tors. theta energy: -39.911 Dist. restrs. and SS energy: -124.200 (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: 309 Temperature: 1.050000 Total energy: -713.307541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.307541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.107541 (E_RNA) where: Base-Base interactions energy: -397.027 where: short stacking energy: -154.723 Base-Backbone interact. energy: 5.441 local terms energy: -197.520992 where: bonds (distance) C4'-P energy: -39.413 bonds (distance) P-C4' energy: -47.685 flat angles C4'-P-C4' energy: -34.292 flat angles P-C4'-P energy: -31.915 tors. eta vs tors. theta energy: -44.216 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 309 Temperature: 1.100000 Total energy: -707.429329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.429329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.229329 (E_RNA) where: Base-Base interactions energy: -393.943 where: short stacking energy: -150.074 Base-Backbone interact. energy: 5.458 local terms energy: -194.744482 where: bonds (distance) C4'-P energy: -38.361 bonds (distance) P-C4' energy: -47.921 flat angles C4'-P-C4' energy: -35.734 flat angles P-C4'-P energy: -28.114 tors. eta vs tors. theta energy: -44.614 Dist. restrs. and SS energy: -124.200 (S_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: -720.947642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.947642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.747642 (E_RNA) where: Base-Base interactions energy: -407.959 where: short stacking energy: -147.430 Base-Backbone interact. energy: 5.241 local terms energy: -194.029660 where: bonds (distance) C4'-P energy: -39.289 bonds (distance) P-C4' energy: -47.489 flat angles C4'-P-C4' energy: -32.411 flat angles P-C4'-P energy: -34.260 tors. eta vs tors. theta energy: -40.581 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 309 Temperature: 1.200000 Total energy: -707.013918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.013918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.813918 (E_RNA) where: Base-Base interactions energy: -392.784 where: short stacking energy: -148.079 Base-Backbone interact. energy: 5.050 local terms energy: -195.080140 where: bonds (distance) C4'-P energy: -37.546 bonds (distance) P-C4' energy: -45.357 flat angles C4'-P-C4' energy: -35.954 flat angles P-C4'-P energy: -32.658 tors. eta vs tors. theta energy: -43.565 Dist. restrs. and SS energy: -124.200 (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: 5 ===================================== Write number: 309 Temperature: 1.250000 Total energy: -708.266817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.266817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.066817 (E_RNA) where: Base-Base interactions energy: -393.539 where: short stacking energy: -142.076 Base-Backbone interact. energy: 4.736 local terms energy: -195.263650 where: bonds (distance) C4'-P energy: -39.325 bonds (distance) P-C4' energy: -48.172 flat angles C4'-P-C4' energy: -36.626 flat angles P-C4'-P energy: -33.812 tors. eta vs tors. theta energy: -37.328 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 309 Temperature: 1.300000 Total energy: -711.685410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.685410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.485410 (E_RNA) where: Base-Base interactions energy: -396.985 where: short stacking energy: -148.581 Base-Backbone interact. energy: 5.395 local terms energy: -195.894904 where: bonds (distance) C4'-P energy: -38.518 bonds (distance) P-C4' energy: -47.167 flat angles C4'-P-C4' energy: -34.220 flat angles P-C4'-P energy: -33.620 tors. eta vs tors. theta energy: -42.369 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 309 Temperature: 1.350000 Total energy: -709.111283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.111283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.911283 (E_RNA) where: Base-Base interactions energy: -395.514 where: short stacking energy: -150.733 Base-Backbone interact. energy: 5.421 local terms energy: -194.817974 where: bonds (distance) C4'-P energy: -36.494 bonds (distance) P-C4' energy: -47.685 flat angles C4'-P-C4' energy: -35.609 flat angles P-C4'-P energy: -32.713 tors. eta vs tors. theta energy: -42.316 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 310 Temperature: 0.900000 Total energy: -723.825467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.825467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.625467 (E_RNA) where: Base-Base interactions energy: -407.791 where: short stacking energy: -148.822 Base-Backbone interact. energy: 5.417 local terms energy: -197.251713 where: bonds (distance) C4'-P energy: -40.472 bonds (distance) P-C4' energy: -47.946 flat angles C4'-P-C4' energy: -35.234 flat angles P-C4'-P energy: -32.459 tors. eta vs tors. theta energy: -41.141 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 310 Temperature: 0.950000 Total energy: -714.571956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.571956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.371956 (E_RNA) where: Base-Base interactions energy: -398.802 where: short stacking energy: -151.204 Base-Backbone interact. energy: 5.366 local terms energy: -196.935462 where: bonds (distance) C4'-P energy: -39.343 bonds (distance) P-C4' energy: -47.950 flat angles C4'-P-C4' energy: -33.535 flat angles P-C4'-P energy: -31.554 tors. eta vs tors. theta energy: -44.554 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 310 Temperature: 1.000000 Total energy: -712.754021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.754021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.554021 (E_RNA) where: Base-Base interactions energy: -393.479 where: short stacking energy: -152.708 Base-Backbone interact. energy: 4.475 local terms energy: -199.550281 where: bonds (distance) C4'-P energy: -40.348 bonds (distance) P-C4' energy: -47.456 flat angles C4'-P-C4' energy: -34.419 flat angles P-C4'-P energy: -34.531 tors. eta vs tors. theta energy: -42.796 Dist. restrs. and SS energy: -124.200 (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: 3 ===================================== Write number: 310 Temperature: 1.050000 Total energy: -714.229934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.229934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.029934 (E_RNA) where: Base-Base interactions energy: -395.531 where: short stacking energy: -151.048 Base-Backbone interact. energy: 5.333 local terms energy: -199.831986 where: bonds (distance) C4'-P energy: -40.257 bonds (distance) P-C4' energy: -47.474 flat angles C4'-P-C4' energy: -36.463 flat angles P-C4'-P energy: -33.151 tors. eta vs tors. theta energy: -42.488 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 310 Temperature: 1.100000 Total energy: -719.669301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.669301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.469301 (E_RNA) where: Base-Base interactions energy: -409.317 where: short stacking energy: -148.914 Base-Backbone interact. energy: 5.343 local terms energy: -191.495237 where: bonds (distance) C4'-P energy: -39.268 bonds (distance) P-C4' energy: -47.195 flat angles C4'-P-C4' energy: -34.988 flat angles P-C4'-P energy: -29.153 tors. eta vs tors. theta energy: -40.892 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 310 Temperature: 1.150000 Total energy: -707.992340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.992340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.792340 (E_RNA) where: Base-Base interactions energy: -392.446 where: short stacking energy: -150.752 Base-Backbone interact. energy: 5.351 local terms energy: -196.697011 where: bonds (distance) C4'-P energy: -37.392 bonds (distance) P-C4' energy: -46.554 flat angles C4'-P-C4' energy: -36.428 flat angles P-C4'-P energy: -33.155 tors. eta vs tors. theta energy: -43.167 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 310 Temperature: 1.200000 Total energy: -709.119022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.119022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.919022 (E_RNA) where: Base-Base interactions energy: -392.745 where: short stacking energy: -143.257 Base-Backbone interact. energy: 5.211 local terms energy: -197.385246 where: bonds (distance) C4'-P energy: -39.574 bonds (distance) P-C4' energy: -47.256 flat angles C4'-P-C4' energy: -35.976 flat angles P-C4'-P energy: -33.113 tors. eta vs tors. theta energy: -41.466 Dist. restrs. and SS energy: -124.200 (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: 9 ===================================== Write number: 310 Temperature: 1.250000 Total energy: -706.625354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.625354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.425354 (E_RNA) where: Base-Base interactions energy: -390.838 where: short stacking energy: -147.015 Base-Backbone interact. energy: 5.375 local terms energy: -196.961617 where: bonds (distance) C4'-P energy: -40.054 bonds (distance) P-C4' energy: -47.477 flat angles C4'-P-C4' energy: -35.182 flat angles P-C4'-P energy: -31.569 tors. eta vs tors. theta energy: -42.679 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 310 Temperature: 1.300000 Total energy: -702.386111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.386111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.186111 (E_RNA) where: Base-Base interactions energy: -388.539 where: short stacking energy: -150.043 Base-Backbone interact. energy: 5.386 local terms energy: -195.033780 where: bonds (distance) C4'-P energy: -39.475 bonds (distance) P-C4' energy: -47.685 flat angles C4'-P-C4' energy: -35.010 flat angles P-C4'-P energy: -31.297 tors. eta vs tors. theta energy: -41.566 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 310 Temperature: 1.350000 Total energy: -696.133921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.133921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.933921 (E_RNA) where: Base-Base interactions energy: -382.499 where: short stacking energy: -145.834 Base-Backbone interact. energy: 5.848 local terms energy: -195.282997 where: bonds (distance) C4'-P energy: -39.752 bonds (distance) P-C4' energy: -46.973 flat angles C4'-P-C4' energy: -36.875 flat angles P-C4'-P energy: -33.387 tors. eta vs tors. theta energy: -38.295 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 311 Temperature: 0.900000 Total energy: -724.939642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.939642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.739642 (E_RNA) where: Base-Base interactions energy: -409.799 where: short stacking energy: -149.214 Base-Backbone interact. energy: 5.289 local terms energy: -196.229314 where: bonds (distance) C4'-P energy: -38.121 bonds (distance) P-C4' energy: -47.400 flat angles C4'-P-C4' energy: -36.601 flat angles P-C4'-P energy: -31.830 tors. eta vs tors. theta energy: -42.278 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 311 Temperature: 0.950000 Total energy: -712.894694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.894694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.694694 (E_RNA) where: Base-Base interactions energy: -397.423 where: short stacking energy: -148.847 Base-Backbone interact. energy: 5.457 local terms energy: -196.728634 where: bonds (distance) C4'-P energy: -39.947 bonds (distance) P-C4' energy: -47.263 flat angles C4'-P-C4' energy: -35.261 flat angles P-C4'-P energy: -32.114 tors. eta vs tors. theta energy: -42.145 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 311 Temperature: 1.000000 Total energy: -717.701918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.701918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.501918 (E_RNA) where: Base-Base interactions energy: -402.457 where: short stacking energy: -146.138 Base-Backbone interact. energy: 5.036 local terms energy: -196.080550 where: bonds (distance) C4'-P energy: -38.266 bonds (distance) P-C4' energy: -47.921 flat angles C4'-P-C4' energy: -36.491 flat angles P-C4'-P energy: -31.313 tors. eta vs tors. theta energy: -42.089 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 311 Temperature: 1.050000 Total energy: -717.341759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.341759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.141759 (E_RNA) where: Base-Base interactions energy: -404.133 where: short stacking energy: -145.769 Base-Backbone interact. energy: 5.253 local terms energy: -194.262189 where: bonds (distance) C4'-P energy: -38.075 bonds (distance) P-C4' energy: -47.921 flat angles C4'-P-C4' energy: -36.705 flat angles P-C4'-P energy: -31.449 tors. eta vs tors. theta energy: -40.112 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 311 Temperature: 1.100000 Total energy: -709.218524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.218524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.018524 (E_RNA) where: Base-Base interactions energy: -392.087 where: short stacking energy: -152.395 Base-Backbone interact. energy: 5.311 local terms energy: -198.243048 where: bonds (distance) C4'-P energy: -39.467 bonds (distance) P-C4' energy: -46.343 flat angles C4'-P-C4' energy: -36.495 flat angles P-C4'-P energy: -33.102 tors. eta vs tors. theta energy: -42.837 Dist. restrs. and SS energy: -124.200 (S_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: 311 Temperature: 1.150000 Total energy: -712.317985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.317985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.117985 (E_RNA) where: Base-Base interactions energy: -400.484 where: short stacking energy: -145.770 Base-Backbone interact. energy: 4.366 local terms energy: -191.999992 where: bonds (distance) C4'-P energy: -39.637 bonds (distance) P-C4' energy: -46.614 flat angles C4'-P-C4' energy: -33.873 flat angles P-C4'-P energy: -33.275 tors. eta vs tors. theta energy: -38.601 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 311 Temperature: 1.200000 Total energy: -704.307886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.307886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.107886 (E_RNA) where: Base-Base interactions energy: -391.002 where: short stacking energy: -152.353 Base-Backbone interact. energy: 5.405 local terms energy: -194.510886 where: bonds (distance) C4'-P energy: -40.356 bonds (distance) P-C4' energy: -47.682 flat angles C4'-P-C4' energy: -34.007 flat angles P-C4'-P energy: -31.211 tors. eta vs tors. theta energy: -41.255 Dist. restrs. and SS energy: -124.200 (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: 4 ===================================== Write number: 311 Temperature: 1.250000 Total energy: -704.142610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.142610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.942610 (E_RNA) where: Base-Base interactions energy: -390.761 where: short stacking energy: -143.751 Base-Backbone interact. energy: 5.758 local terms energy: -194.939476 where: bonds (distance) C4'-P energy: -39.135 bonds (distance) P-C4' energy: -47.682 flat angles C4'-P-C4' energy: -34.378 flat angles P-C4'-P energy: -32.855 tors. eta vs tors. theta energy: -40.889 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 311 Temperature: 1.300000 Total energy: -694.548528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.548528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.348528 (E_RNA) where: Base-Base interactions energy: -384.570 where: short stacking energy: -145.123 Base-Backbone interact. energy: 5.125 local terms energy: -190.904073 where: bonds (distance) C4'-P energy: -38.386 bonds (distance) P-C4' energy: -47.492 flat angles C4'-P-C4' energy: -32.801 flat angles P-C4'-P energy: -33.079 tors. eta vs tors. theta energy: -39.146 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 311 Temperature: 1.350000 Total energy: -691.559166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.559166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.359166 (E_RNA) where: Base-Base interactions energy: -383.199 where: short stacking energy: -143.505 Base-Backbone interact. energy: 5.130 local terms energy: -189.290306 where: bonds (distance) C4'-P energy: -34.299 bonds (distance) P-C4' energy: -47.259 flat angles C4'-P-C4' energy: -36.208 flat angles P-C4'-P energy: -33.389 tors. eta vs tors. theta energy: -38.135 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 312 Temperature: 0.900000 Total energy: -719.863042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.863042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.663042 (E_RNA) where: Base-Base interactions energy: -403.135 where: short stacking energy: -148.127 Base-Backbone interact. energy: 4.886 local terms energy: -197.414060 where: bonds (distance) C4'-P energy: -39.583 bonds (distance) P-C4' energy: -47.946 flat angles C4'-P-C4' energy: -36.503 flat angles P-C4'-P energy: -33.640 tors. eta vs tors. theta energy: -39.742 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 312 Temperature: 0.950000 Total energy: -715.675847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.675847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.475847 (E_RNA) where: Base-Base interactions energy: -398.737 where: short stacking energy: -153.214 Base-Backbone interact. energy: 5.302 local terms energy: -198.041181 where: bonds (distance) C4'-P energy: -39.459 bonds (distance) P-C4' energy: -47.953 flat angles C4'-P-C4' energy: -35.386 flat angles P-C4'-P energy: -31.829 tors. eta vs tors. theta energy: -43.415 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 312 Temperature: 1.000000 Total energy: -718.184765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.184765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.984765 (E_RNA) where: Base-Base interactions energy: -403.345 where: short stacking energy: -145.954 Base-Backbone interact. energy: 5.268 local terms energy: -195.908090 where: bonds (distance) C4'-P energy: -39.645 bonds (distance) P-C4' energy: -47.171 flat angles C4'-P-C4' energy: -33.963 flat angles P-C4'-P energy: -34.307 tors. eta vs tors. theta energy: -40.823 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 312 Temperature: 1.050000 Total energy: -716.019331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.019331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.819331 (E_RNA) where: Base-Base interactions energy: -402.925 where: short stacking energy: -148.183 Base-Backbone interact. energy: 6.488 local terms energy: -195.382120 where: bonds (distance) C4'-P energy: -40.001 bonds (distance) P-C4' energy: -44.624 flat angles C4'-P-C4' energy: -36.286 flat angles P-C4'-P energy: -33.818 tors. eta vs tors. theta energy: -40.654 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 312 Temperature: 1.100000 Total energy: -717.841524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.841524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.641524 (E_RNA) where: Base-Base interactions energy: -403.174 where: short stacking energy: -148.388 Base-Backbone interact. energy: 5.006 local terms energy: -195.473404 where: bonds (distance) C4'-P energy: -38.705 bonds (distance) P-C4' energy: -47.682 flat angles C4'-P-C4' energy: -35.263 flat angles P-C4'-P energy: -32.478 tors. eta vs tors. theta energy: -41.345 Dist. restrs. and SS energy: -124.200 (S_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: 312 Temperature: 1.150000 Total energy: -706.126685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.126685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.926685 (E_RNA) where: Base-Base interactions energy: -395.267 where: short stacking energy: -145.000 Base-Backbone interact. energy: 4.835 local terms energy: -191.495063 where: bonds (distance) C4'-P energy: -36.167 bonds (distance) P-C4' energy: -47.238 flat angles C4'-P-C4' energy: -36.674 flat angles P-C4'-P energy: -31.292 tors. eta vs tors. theta energy: -40.125 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 312 Temperature: 1.200000 Total energy: -703.110676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.110676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.910676 (E_RNA) where: Base-Base interactions energy: -388.642 where: short stacking energy: -151.762 Base-Backbone interact. energy: 5.391 local terms energy: -195.659884 where: bonds (distance) C4'-P energy: -37.206 bonds (distance) P-C4' energy: -47.953 flat angles C4'-P-C4' energy: -36.212 flat angles P-C4'-P energy: -33.207 tors. eta vs tors. theta energy: -41.083 Dist. restrs. and SS energy: -124.200 (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: 10 ===================================== Write number: 312 Temperature: 1.250000 Total energy: -699.784322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.784322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.584322 (E_RNA) where: Base-Base interactions energy: -386.750 where: short stacking energy: -149.383 Base-Backbone interact. energy: 5.373 local terms energy: -194.206436 where: bonds (distance) C4'-P energy: -38.427 bonds (distance) P-C4' energy: -45.366 flat angles C4'-P-C4' energy: -36.004 flat angles P-C4'-P energy: -32.581 tors. eta vs tors. theta energy: -41.828 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 312 Temperature: 1.300000 Total energy: -706.496308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.496308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.296308 (E_RNA) where: Base-Base interactions energy: -393.192 where: short stacking energy: -149.103 Base-Backbone interact. energy: 4.871 local terms energy: -193.975804 where: bonds (distance) C4'-P energy: -37.968 bonds (distance) P-C4' energy: -47.259 flat angles C4'-P-C4' energy: -34.696 flat angles P-C4'-P energy: -32.783 tors. eta vs tors. theta energy: -41.269 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 312 Temperature: 1.350000 Total energy: -707.486176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.486176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.286176 (E_RNA) where: Base-Base interactions energy: -394.988 where: short stacking energy: -148.081 Base-Backbone interact. energy: 5.308 local terms energy: -193.606457 where: bonds (distance) C4'-P energy: -38.845 bonds (distance) P-C4' energy: -47.428 flat angles C4'-P-C4' energy: -34.653 flat angles P-C4'-P energy: -31.698 tors. eta vs tors. theta energy: -40.982 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 313 Temperature: 0.900000 Total energy: -724.005001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.005001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.805001 (E_RNA) where: Base-Base interactions energy: -406.692 where: short stacking energy: -148.910 Base-Backbone interact. energy: 5.244 local terms energy: -198.357301 where: bonds (distance) C4'-P energy: -39.627 bonds (distance) P-C4' energy: -48.186 flat angles C4'-P-C4' energy: -36.656 flat angles P-C4'-P energy: -31.639 tors. eta vs tors. theta energy: -42.249 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 313 Temperature: 0.950000 Total energy: -714.387456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.387456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.187456 (E_RNA) where: Base-Base interactions energy: -397.325 where: short stacking energy: -147.675 Base-Backbone interact. energy: 4.670 local terms energy: -197.532017 where: bonds (distance) C4'-P energy: -39.529 bonds (distance) P-C4' energy: -47.499 flat angles C4'-P-C4' energy: -34.685 flat angles P-C4'-P energy: -34.644 tors. eta vs tors. theta energy: -41.176 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 313 Temperature: 1.000000 Total energy: -718.659409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.659409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.459409 (E_RNA) where: Base-Base interactions energy: -405.753 where: short stacking energy: -150.378 Base-Backbone interact. energy: 5.277 local terms energy: -193.983267 where: bonds (distance) C4'-P energy: -38.688 bonds (distance) P-C4' energy: -47.943 flat angles C4'-P-C4' energy: -35.857 flat angles P-C4'-P energy: -30.931 tors. eta vs tors. theta energy: -40.565 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 313 Temperature: 1.050000 Total energy: -712.203114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.203114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.003114 (E_RNA) where: Base-Base interactions energy: -393.038 where: short stacking energy: -152.922 Base-Backbone interact. energy: 5.307 local terms energy: -200.272602 where: bonds (distance) C4'-P energy: -40.224 bonds (distance) P-C4' energy: -47.682 flat angles C4'-P-C4' energy: -36.777 flat angles P-C4'-P energy: -31.771 tors. eta vs tors. theta energy: -43.819 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 313 Temperature: 1.100000 Total energy: -702.471727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.471727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.271727 (E_RNA) where: Base-Base interactions energy: -388.260 where: short stacking energy: -148.530 Base-Backbone interact. energy: 5.297 local terms energy: -195.309459 where: bonds (distance) C4'-P energy: -38.303 bonds (distance) P-C4' energy: -47.707 flat angles C4'-P-C4' energy: -34.721 flat angles P-C4'-P energy: -33.252 tors. eta vs tors. theta energy: -41.328 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 313 Temperature: 1.150000 Total energy: -706.260585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.260585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.060585 (E_RNA) where: Base-Base interactions energy: -396.842 where: short stacking energy: -144.311 Base-Backbone interact. energy: 6.312 local terms energy: -191.530865 where: bonds (distance) C4'-P energy: -39.760 bonds (distance) P-C4' energy: -45.269 flat angles C4'-P-C4' energy: -34.441 flat angles P-C4'-P energy: -33.276 tors. eta vs tors. theta energy: -38.785 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 313 Temperature: 1.200000 Total energy: -709.639603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.639603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.439603 (E_RNA) where: Base-Base interactions energy: -394.319 where: short stacking energy: -152.233 Base-Backbone interact. energy: 5.743 local terms energy: -196.864386 where: bonds (distance) C4'-P energy: -38.464 bonds (distance) P-C4' energy: -48.186 flat angles C4'-P-C4' energy: -34.609 flat angles P-C4'-P energy: -32.589 tors. eta vs tors. theta energy: -43.017 Dist. restrs. and SS energy: -124.200 (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: 6 ===================================== Write number: 313 Temperature: 1.250000 Total energy: -709.975874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.975874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.775874 (E_RNA) where: Base-Base interactions energy: -395.460 where: short stacking energy: -154.170 Base-Backbone interact. energy: 5.719 local terms energy: -196.034728 where: bonds (distance) C4'-P energy: -39.938 bonds (distance) P-C4' energy: -46.318 flat angles C4'-P-C4' energy: -34.427 flat angles P-C4'-P energy: -32.959 tors. eta vs tors. theta energy: -42.392 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 313 Temperature: 1.300000 Total energy: -705.335668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.335668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.135668 (E_RNA) where: Base-Base interactions energy: -392.652 where: short stacking energy: -153.169 Base-Backbone interact. energy: 5.357 local terms energy: -193.840712 where: bonds (distance) C4'-P energy: -39.230 bonds (distance) P-C4' energy: -46.378 flat angles C4'-P-C4' energy: -35.211 flat angles P-C4'-P energy: -31.900 tors. eta vs tors. theta energy: -41.121 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 313 Temperature: 1.350000 Total energy: -691.671853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.671853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.471853 (E_RNA) where: Base-Base interactions energy: -377.110 where: short stacking energy: -140.108 Base-Backbone interact. energy: 5.383 local terms energy: -195.744334 where: bonds (distance) C4'-P energy: -39.529 bonds (distance) P-C4' energy: -47.456 flat angles C4'-P-C4' energy: -36.005 flat angles P-C4'-P energy: -31.664 tors. eta vs tors. theta energy: -41.091 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 314 Temperature: 0.900000 Total energy: -713.696540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.696540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.496540 (E_RNA) where: Base-Base interactions energy: -396.083 where: short stacking energy: -150.136 Base-Backbone interact. energy: 6.070 local terms energy: -199.482979 where: bonds (distance) C4'-P energy: -39.802 bonds (distance) P-C4' energy: -46.805 flat angles C4'-P-C4' energy: -36.165 flat angles P-C4'-P energy: -32.033 tors. eta vs tors. theta energy: -44.679 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 314 Temperature: 0.950000 Total energy: -722.952043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.952043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.752043 (E_RNA) where: Base-Base interactions energy: -409.373 where: short stacking energy: -147.154 Base-Backbone interact. energy: 5.193 local terms energy: -194.571505 where: bonds (distance) C4'-P energy: -38.866 bonds (distance) P-C4' energy: -47.921 flat angles C4'-P-C4' energy: -34.752 flat angles P-C4'-P energy: -30.510 tors. eta vs tors. theta energy: -42.522 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 314 Temperature: 1.000000 Total energy: -714.157447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.157447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.957447 (E_RNA) where: Base-Base interactions energy: -395.755 where: short stacking energy: -153.964 Base-Backbone interact. energy: 4.731 local terms energy: -198.934212 where: bonds (distance) C4'-P energy: -40.286 bonds (distance) P-C4' energy: -46.174 flat angles C4'-P-C4' energy: -35.402 flat angles P-C4'-P energy: -33.709 tors. eta vs tors. theta energy: -43.364 Dist. restrs. and SS energy: -124.200 (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: 314 Temperature: 1.050000 Total energy: -712.802789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.802789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.602789 (E_RNA) where: Base-Base interactions energy: -396.378 where: short stacking energy: -154.920 Base-Backbone interact. energy: 5.388 local terms energy: -197.612701 where: bonds (distance) C4'-P energy: -38.697 bonds (distance) P-C4' energy: -48.182 flat angles C4'-P-C4' energy: -34.699 flat angles P-C4'-P energy: -33.127 tors. eta vs tors. theta energy: -42.907 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 314 Temperature: 1.100000 Total energy: -709.586760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.586760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.386760 (E_RNA) where: Base-Base interactions energy: -396.934 where: short stacking energy: -147.536 Base-Backbone interact. energy: 5.358 local terms energy: -193.810225 where: bonds (distance) C4'-P energy: -38.324 bonds (distance) P-C4' energy: -47.713 flat angles C4'-P-C4' energy: -35.740 flat angles P-C4'-P energy: -31.002 tors. eta vs tors. theta energy: -41.031 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 314 Temperature: 1.150000 Total energy: -707.172619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.172619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.972619 (E_RNA) where: Base-Base interactions energy: -392.448 where: short stacking energy: -146.227 Base-Backbone interact. energy: 4.932 local terms energy: -195.456513 where: bonds (distance) C4'-P energy: -38.969 bonds (distance) P-C4' energy: -46.984 flat angles C4'-P-C4' energy: -33.532 flat angles P-C4'-P energy: -33.663 tors. eta vs tors. theta energy: -42.309 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 314 Temperature: 1.200000 Total energy: -708.723704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.723704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.523704 (E_RNA) where: Base-Base interactions energy: -391.712 where: short stacking energy: -145.277 Base-Backbone interact. energy: 5.071 local terms energy: -197.882328 where: bonds (distance) C4'-P energy: -39.379 bonds (distance) P-C4' energy: -47.915 flat angles C4'-P-C4' energy: -36.552 flat angles P-C4'-P energy: -33.028 tors. eta vs tors. theta energy: -41.009 Dist. restrs. and SS energy: -124.200 (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: 3 ===================================== Write number: 314 Temperature: 1.250000 Total energy: -706.546902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.546902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.346902 (E_RNA) where: Base-Base interactions energy: -397.394 where: short stacking energy: -152.969 Base-Backbone interact. energy: 5.283 local terms energy: -190.235820 where: bonds (distance) C4'-P energy: -39.459 bonds (distance) P-C4' energy: -43.745 flat angles C4'-P-C4' energy: -34.983 flat angles P-C4'-P energy: -31.280 tors. eta vs tors. theta energy: -40.770 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 314 Temperature: 1.300000 Total energy: -707.808721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.808721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.608721 (E_RNA) where: Base-Base interactions energy: -390.368 where: short stacking energy: -145.918 Base-Backbone interact. energy: 4.848 local terms energy: -198.088598 where: bonds (distance) C4'-P energy: -39.351 bonds (distance) P-C4' energy: -47.223 flat angles C4'-P-C4' energy: -35.652 flat angles P-C4'-P energy: -33.813 tors. eta vs tors. theta energy: -42.049 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 314 Temperature: 1.350000 Total energy: -706.080807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.080807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.880807 (E_RNA) where: Base-Base interactions energy: -392.705 where: short stacking energy: -147.446 Base-Backbone interact. energy: 5.809 local terms energy: -194.985533 where: bonds (distance) C4'-P energy: -38.581 bonds (distance) P-C4' energy: -46.410 flat angles C4'-P-C4' energy: -34.354 flat angles P-C4'-P energy: -32.833 tors. eta vs tors. theta energy: -42.808 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 315 Temperature: 0.900000 Total energy: -716.357239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.357239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.157239 (E_RNA) where: Base-Base interactions energy: -401.314 where: short stacking energy: -151.649 Base-Backbone interact. energy: 5.442 local terms energy: -196.284710 where: bonds (distance) C4'-P energy: -40.046 bonds (distance) P-C4' energy: -46.747 flat angles C4'-P-C4' energy: -35.206 flat angles P-C4'-P energy: -29.044 tors. eta vs tors. theta energy: -45.240 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 315 Temperature: 0.950000 Total energy: -714.181624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.181624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.981624 (E_RNA) where: Base-Base interactions energy: -396.707 where: short stacking energy: -153.995 Base-Backbone interact. energy: 5.311 local terms energy: -198.586199 where: bonds (distance) C4'-P energy: -39.181 bonds (distance) P-C4' energy: -47.259 flat angles C4'-P-C4' energy: -36.251 flat angles P-C4'-P energy: -33.135 tors. eta vs tors. theta energy: -42.759 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 315 Temperature: 1.000000 Total energy: -718.441158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.441158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.241158 (E_RNA) where: Base-Base interactions energy: -403.182 where: short stacking energy: -146.911 Base-Backbone interact. energy: 5.287 local terms energy: -196.346942 where: bonds (distance) C4'-P energy: -40.340 bonds (distance) P-C4' energy: -47.685 flat angles C4'-P-C4' energy: -34.976 flat angles P-C4'-P energy: -31.508 tors. eta vs tors. theta energy: -41.838 Dist. restrs. and SS energy: -124.200 (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: 315 Temperature: 1.050000 Total energy: -714.682995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.682995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.482995 (E_RNA) where: Base-Base interactions energy: -395.367 where: short stacking energy: -153.992 Base-Backbone interact. energy: 4.985 local terms energy: -200.101489 where: bonds (distance) C4'-P energy: -40.240 bonds (distance) P-C4' energy: -47.943 flat angles C4'-P-C4' energy: -36.475 flat angles P-C4'-P energy: -33.413 tors. eta vs tors. theta energy: -42.031 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 315 Temperature: 1.100000 Total energy: -715.124250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.124250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.924250 (E_RNA) where: Base-Base interactions energy: -399.876 where: short stacking energy: -155.231 Base-Backbone interact. energy: 5.453 local terms energy: -196.501417 where: bonds (distance) C4'-P energy: -39.591 bonds (distance) P-C4' energy: -45.311 flat angles C4'-P-C4' energy: -35.940 flat angles P-C4'-P energy: -32.407 tors. eta vs tors. theta energy: -43.253 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 315 Temperature: 1.150000 Total energy: -710.288899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.288899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.088899 (E_RNA) where: Base-Base interactions energy: -392.784 where: short stacking energy: -148.838 Base-Backbone interact. energy: 5.090 local terms energy: -198.395170 where: bonds (distance) C4'-P energy: -38.924 bonds (distance) P-C4' energy: -47.918 flat angles C4'-P-C4' energy: -35.037 flat angles P-C4'-P energy: -32.103 tors. eta vs tors. theta energy: -44.414 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 315 Temperature: 1.200000 Total energy: -699.870470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.870470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.670470 (E_RNA) where: Base-Base interactions energy: -384.911 where: short stacking energy: -144.358 Base-Backbone interact. energy: 5.421 local terms energy: -196.180219 where: bonds (distance) C4'-P energy: -40.046 bonds (distance) P-C4' energy: -48.186 flat angles C4'-P-C4' energy: -33.762 flat angles P-C4'-P energy: -34.321 tors. eta vs tors. theta energy: -39.866 Dist. restrs. and SS energy: -124.200 (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: 3 ===================================== Write number: 315 Temperature: 1.250000 Total energy: -702.603481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.603481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.403481 (E_RNA) where: Base-Base interactions energy: -392.276 where: short stacking energy: -142.730 Base-Backbone interact. energy: 5.522 local terms energy: -191.649356 where: bonds (distance) C4'-P energy: -39.280 bonds (distance) P-C4' energy: -47.710 flat angles C4'-P-C4' energy: -34.459 flat angles P-C4'-P energy: -31.084 tors. eta vs tors. theta energy: -39.117 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 315 Temperature: 1.300000 Total energy: -702.746503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.746503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.546503 (E_RNA) where: Base-Base interactions energy: -388.543 where: short stacking energy: -145.930 Base-Backbone interact. energy: 4.904 local terms energy: -194.907670 where: bonds (distance) C4'-P energy: -38.179 bonds (distance) P-C4' energy: -47.027 flat angles C4'-P-C4' energy: -34.478 flat angles P-C4'-P energy: -34.141 tors. eta vs tors. theta energy: -41.083 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 315 Temperature: 1.350000 Total energy: -689.954498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.954498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.754498 (E_RNA) where: Base-Base interactions energy: -379.052 where: short stacking energy: -142.710 Base-Backbone interact. energy: 5.420 local terms energy: -192.122526 where: bonds (distance) C4'-P energy: -40.124 bonds (distance) P-C4' energy: -45.477 flat angles C4'-P-C4' energy: -33.328 flat angles P-C4'-P energy: -32.164 tors. eta vs tors. theta energy: -41.030 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 316 Temperature: 0.900000 Total energy: -715.588583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.588583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.388583 (E_RNA) where: Base-Base interactions energy: -397.699 where: short stacking energy: -152.910 Base-Backbone interact. energy: 5.327 local terms energy: -199.017199 where: bonds (distance) C4'-P energy: -40.232 bonds (distance) P-C4' energy: -46.812 flat angles C4'-P-C4' energy: -35.643 flat angles P-C4'-P energy: -33.195 tors. eta vs tors. theta energy: -43.136 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 316 Temperature: 0.950000 Total energy: -715.651785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.651785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.451785 (E_RNA) where: Base-Base interactions energy: -399.998 where: short stacking energy: -152.617 Base-Backbone interact. energy: 5.398 local terms energy: -196.851635 where: bonds (distance) C4'-P energy: -40.348 bonds (distance) P-C4' energy: -47.259 flat angles C4'-P-C4' energy: -33.892 flat angles P-C4'-P energy: -32.381 tors. eta vs tors. theta energy: -42.972 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 316 Temperature: 1.000000 Total energy: -715.050028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.050028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.850028 (E_RNA) where: Base-Base interactions energy: -398.621 where: short stacking energy: -147.424 Base-Backbone interact. energy: 5.308 local terms energy: -197.536679 where: bonds (distance) C4'-P energy: -40.116 bonds (distance) P-C4' energy: -46.636 flat angles C4'-P-C4' energy: -35.971 flat angles P-C4'-P energy: -32.980 tors. eta vs tors. theta energy: -41.833 Dist. restrs. and SS energy: -124.200 (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: 1 ===================================== Write number: 316 Temperature: 1.050000 Total energy: -718.964865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.964865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.764865 (E_RNA) where: Base-Base interactions energy: -406.750 where: short stacking energy: -147.990 Base-Backbone interact. energy: 5.244 local terms energy: -193.259224 where: bonds (distance) C4'-P energy: -38.933 bonds (distance) P-C4' energy: -47.918 flat angles C4'-P-C4' energy: -34.636 flat angles P-C4'-P energy: -30.431 tors. eta vs tors. theta energy: -41.341 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 316 Temperature: 1.100000 Total energy: -710.861766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.861766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.661766 (E_RNA) where: Base-Base interactions energy: -395.219 where: short stacking energy: -149.915 Base-Backbone interact. energy: 5.396 local terms energy: -196.839148 where: bonds (distance) C4'-P energy: -38.882 bonds (distance) P-C4' energy: -47.925 flat angles C4'-P-C4' energy: -36.255 flat angles P-C4'-P energy: -32.424 tors. eta vs tors. theta energy: -41.354 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 316 Temperature: 1.150000 Total energy: -708.177331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.177331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.977331 (E_RNA) where: Base-Base interactions energy: -393.346 where: short stacking energy: -149.636 Base-Backbone interact. energy: 5.442 local terms energy: -196.072881 where: bonds (distance) C4'-P energy: -38.586 bonds (distance) P-C4' energy: -47.238 flat angles C4'-P-C4' energy: -34.243 flat angles P-C4'-P energy: -34.347 tors. eta vs tors. theta energy: -41.659 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 316 Temperature: 1.200000 Total energy: -705.851442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.851442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.651442 (E_RNA) where: Base-Base interactions energy: -392.213 where: short stacking energy: -139.151 Base-Backbone interact. energy: 5.744 local terms energy: -195.182503 where: bonds (distance) C4'-P energy: -39.214 bonds (distance) P-C4' energy: -47.400 flat angles C4'-P-C4' energy: -35.793 flat angles P-C4'-P energy: -33.674 tors. eta vs tors. theta energy: -39.102 Dist. restrs. and SS energy: -124.200 (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: 3 ===================================== Write number: 316 Temperature: 1.250000 Total energy: -697.369072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.369072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.169072 (E_RNA) where: Base-Base interactions energy: -389.327 where: short stacking energy: -143.539 Base-Backbone interact. energy: 5.321 local terms energy: -189.163140 where: bonds (distance) C4'-P energy: -37.889 bonds (distance) P-C4' energy: -45.667 flat angles C4'-P-C4' energy: -34.803 flat angles P-C4'-P energy: -33.124 tors. eta vs tors. theta energy: -37.680 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 316 Temperature: 1.300000 Total energy: -699.141222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.141222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.941222 (E_RNA) where: Base-Base interactions energy: -383.990 where: short stacking energy: -143.919 Base-Backbone interact. energy: 5.322 local terms energy: -196.272942 where: bonds (distance) C4'-P energy: -39.599 bonds (distance) P-C4' energy: -47.452 flat angles C4'-P-C4' energy: -36.743 flat angles P-C4'-P energy: -31.549 tors. eta vs tors. theta energy: -40.929 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 316 Temperature: 1.350000 Total energy: -690.494161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.494161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.294161 (E_RNA) where: Base-Base interactions energy: -376.746 where: short stacking energy: -140.419 Base-Backbone interact. energy: 5.225 local terms energy: -194.773017 where: bonds (distance) C4'-P energy: -38.635 bonds (distance) P-C4' energy: -47.939 flat angles C4'-P-C4' energy: -35.599 flat angles P-C4'-P energy: -34.474 tors. eta vs tors. theta energy: -38.126 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 317 Temperature: 0.900000 Total energy: -719.509180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.509180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.309180 (E_RNA) where: Base-Base interactions energy: -403.568 where: short stacking energy: -145.611 Base-Backbone interact. energy: 4.756 local terms energy: -196.497126 where: bonds (distance) C4'-P energy: -37.681 bonds (distance) P-C4' energy: -47.918 flat angles C4'-P-C4' energy: -36.079 flat angles P-C4'-P energy: -34.113 tors. eta vs tors. theta energy: -40.706 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 317 Temperature: 0.950000 Total energy: -711.531010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.531010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.331010 (E_RNA) where: Base-Base interactions energy: -394.828 where: short stacking energy: -145.307 Base-Backbone interact. energy: 5.433 local terms energy: -197.935203 where: bonds (distance) C4'-P energy: -39.992 bonds (distance) P-C4' energy: -44.075 flat angles C4'-P-C4' energy: -36.396 flat angles P-C4'-P energy: -33.382 tors. eta vs tors. theta energy: -44.090 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 317 Temperature: 1.000000 Total energy: -709.039327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.039327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.839327 (E_RNA) where: Base-Base interactions energy: -393.770 where: short stacking energy: -149.041 Base-Backbone interact. energy: 5.448 local terms energy: -196.517117 where: bonds (distance) C4'-P energy: -39.938 bonds (distance) P-C4' energy: -47.946 flat angles C4'-P-C4' energy: -36.098 flat angles P-C4'-P energy: -33.202 tors. eta vs tors. theta energy: -39.333 Dist. restrs. and SS energy: -124.200 (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: 4 ===================================== Write number: 317 Temperature: 1.050000 Total energy: -711.778175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.778175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.578175 (E_RNA) where: Base-Base interactions energy: -394.587 where: short stacking energy: -149.819 Base-Backbone interact. energy: 4.728 local terms energy: -197.719204 where: bonds (distance) C4'-P energy: -39.938 bonds (distance) P-C4' energy: -48.182 flat angles C4'-P-C4' energy: -33.036 flat angles P-C4'-P energy: -34.041 tors. eta vs tors. theta energy: -42.522 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 317 Temperature: 1.100000 Total energy: -723.703025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.703025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.503025 (E_RNA) where: Base-Base interactions energy: -405.928 where: short stacking energy: -149.582 Base-Backbone interact. energy: 5.320 local terms energy: -198.895528 where: bonds (distance) C4'-P energy: -40.572 bonds (distance) P-C4' energy: -47.263 flat angles C4'-P-C4' energy: -36.715 flat angles P-C4'-P energy: -33.421 tors. eta vs tors. theta energy: -40.925 Dist. restrs. and SS energy: -124.200 (S_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: 317 Temperature: 1.150000 Total energy: -707.455106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.455106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.255106 (E_RNA) where: Base-Base interactions energy: -388.765 where: short stacking energy: -144.468 Base-Backbone interact. energy: 5.180 local terms energy: -199.670315 where: bonds (distance) C4'-P energy: -39.955 bonds (distance) P-C4' energy: -47.710 flat angles C4'-P-C4' energy: -36.366 flat angles P-C4'-P energy: -34.310 tors. eta vs tors. theta energy: -41.329 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 317 Temperature: 1.200000 Total energy: -700.449176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.449176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.249176 (E_RNA) where: Base-Base interactions energy: -383.927 where: short stacking energy: -146.830 Base-Backbone interact. energy: 5.955 local terms energy: -198.276707 where: bonds (distance) C4'-P energy: -39.823 bonds (distance) P-C4' energy: -47.685 flat angles C4'-P-C4' energy: -35.140 flat angles P-C4'-P energy: -34.283 tors. eta vs tors. theta energy: -41.346 Dist. restrs. and SS energy: -124.200 (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: 9 ===================================== Write number: 317 Temperature: 1.250000 Total energy: -700.751776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.751776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.551776 (E_RNA) where: Base-Base interactions energy: -386.972 where: short stacking energy: -144.975 Base-Backbone interact. energy: 4.601 local terms energy: -194.180866 where: bonds (distance) C4'-P energy: -37.082 bonds (distance) P-C4' energy: -46.343 flat angles C4'-P-C4' energy: -35.937 flat angles P-C4'-P energy: -34.023 tors. eta vs tors. theta energy: -40.796 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 317 Temperature: 1.300000 Total energy: -699.566869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.566869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.366869 (E_RNA) where: Base-Base interactions energy: -388.865 where: short stacking energy: -143.357 Base-Backbone interact. energy: 4.806 local terms energy: -191.307585 where: bonds (distance) C4'-P energy: -39.938 bonds (distance) P-C4' energy: -47.685 flat angles C4'-P-C4' energy: -36.476 flat angles P-C4'-P energy: -26.207 tors. eta vs tors. theta energy: -41.001 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 317 Temperature: 1.350000 Total energy: -708.079907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.079907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.879907 (E_RNA) where: Base-Base interactions energy: -397.466 where: short stacking energy: -152.009 Base-Backbone interact. energy: 5.317 local terms energy: -191.730738 where: bonds (distance) C4'-P energy: -39.495 bonds (distance) P-C4' energy: -46.998 flat angles C4'-P-C4' energy: -31.826 flat angles P-C4'-P energy: -31.775 tors. eta vs tors. theta energy: -41.637 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 318 Temperature: 0.900000 Total energy: -716.075676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.075676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.875676 (E_RNA) where: Base-Base interactions energy: -399.156 where: short stacking energy: -148.517 Base-Backbone interact. energy: 5.416 local terms energy: -198.135818 where: bonds (distance) C4'-P energy: -40.170 bonds (distance) P-C4' energy: -47.452 flat angles C4'-P-C4' energy: -36.478 flat angles P-C4'-P energy: -31.485 tors. eta vs tors. theta energy: -42.550 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 318 Temperature: 0.950000 Total energy: -717.169088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.169088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.969088 (E_RNA) where: Base-Base interactions energy: -402.637 where: short stacking energy: -148.892 Base-Backbone interact. energy: 5.153 local terms energy: -195.484327 where: bonds (distance) C4'-P energy: -39.214 bonds (distance) P-C4' energy: -47.424 flat angles C4'-P-C4' energy: -35.745 flat angles P-C4'-P energy: -32.677 tors. eta vs tors. theta energy: -40.424 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 318 Temperature: 1.000000 Total energy: -715.259234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.259234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.059234 (E_RNA) where: Base-Base interactions energy: -399.099 where: short stacking energy: -157.139 Base-Backbone interact. energy: 5.950 local terms energy: -197.910282 where: bonds (distance) C4'-P energy: -38.870 bonds (distance) P-C4' energy: -47.710 flat angles C4'-P-C4' energy: -34.800 flat angles P-C4'-P energy: -34.161 tors. eta vs tors. theta energy: -42.369 Dist. restrs. and SS energy: -124.200 (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: 318 Temperature: 1.050000 Total energy: -708.385558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.385558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.185558 (E_RNA) where: Base-Base interactions energy: -390.707 where: short stacking energy: -144.509 Base-Backbone interact. energy: 5.326 local terms energy: -198.804282 where: bonds (distance) C4'-P energy: -38.899 bonds (distance) P-C4' energy: -47.946 flat angles C4'-P-C4' energy: -36.347 flat angles P-C4'-P energy: -33.244 tors. eta vs tors. theta energy: -42.368 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 318 Temperature: 1.100000 Total energy: -707.248019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.248019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.048019 (E_RNA) where: Base-Base interactions energy: -389.523 where: short stacking energy: -147.029 Base-Backbone interact. energy: 5.294 local terms energy: -198.819200 where: bonds (distance) C4'-P energy: -40.402 bonds (distance) P-C4' energy: -48.179 flat angles C4'-P-C4' energy: -35.950 flat angles P-C4'-P energy: -32.276 tors. eta vs tors. theta energy: -42.013 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 318 Temperature: 1.150000 Total energy: -719.066103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.066103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.866103 (E_RNA) where: Base-Base interactions energy: -402.101 where: short stacking energy: -147.489 Base-Backbone interact. energy: 5.409 local terms energy: -198.173754 where: bonds (distance) C4'-P energy: -40.348 bonds (distance) P-C4' energy: -47.235 flat angles C4'-P-C4' energy: -36.155 flat angles P-C4'-P energy: -33.500 tors. eta vs tors. theta energy: -40.937 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 318 Temperature: 1.200000 Total energy: -698.458006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.458006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.258006 (E_RNA) where: Base-Base interactions energy: -383.643 where: short stacking energy: -143.336 Base-Backbone interact. energy: 5.156 local terms energy: -195.771204 where: bonds (distance) C4'-P energy: -39.752 bonds (distance) P-C4' energy: -47.689 flat angles C4'-P-C4' energy: -34.448 flat angles P-C4'-P energy: -32.181 tors. eta vs tors. theta energy: -41.701 Dist. restrs. and SS energy: -124.200 (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: 6 ===================================== Write number: 318 Temperature: 1.250000 Total energy: -706.288007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.288007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.088007 (E_RNA) where: Base-Base interactions energy: -389.227 where: short stacking energy: -152.186 Base-Backbone interact. energy: 6.065 local terms energy: -198.925642 where: bonds (distance) C4'-P energy: -40.108 bonds (distance) P-C4' energy: -47.939 flat angles C4'-P-C4' energy: -35.174 flat angles P-C4'-P energy: -33.042 tors. eta vs tors. theta energy: -42.662 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 318 Temperature: 1.300000 Total energy: -709.370768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.370768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.170768 (E_RNA) where: Base-Base interactions energy: -395.593 where: short stacking energy: -145.369 Base-Backbone interact. energy: 6.723 local terms energy: -196.300591 where: bonds (distance) C4'-P energy: -39.992 bonds (distance) P-C4' energy: -47.235 flat angles C4'-P-C4' energy: -35.456 flat angles P-C4'-P energy: -32.245 tors. eta vs tors. theta energy: -41.373 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 318 Temperature: 1.350000 Total energy: -699.479668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.479668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.279668 (E_RNA) where: Base-Base interactions energy: -386.239 where: short stacking energy: -149.596 Base-Backbone interact. energy: 6.330 local terms energy: -195.370445 where: bonds (distance) C4'-P energy: -40.162 bonds (distance) P-C4' energy: -47.713 flat angles C4'-P-C4' energy: -35.947 flat angles P-C4'-P energy: -33.428 tors. eta vs tors. theta energy: -38.120 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 319 Temperature: 0.900000 Total energy: -713.827148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.827148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.627148 (E_RNA) where: Base-Base interactions energy: -398.941 where: short stacking energy: -150.507 Base-Backbone interact. energy: 5.442 local terms energy: -196.127875 where: bonds (distance) C4'-P energy: -37.177 bonds (distance) P-C4' energy: -47.259 flat angles C4'-P-C4' energy: -34.309 flat angles P-C4'-P energy: -32.367 tors. eta vs tors. theta energy: -45.015 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 319 Temperature: 0.950000 Total energy: -715.330362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.330362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.130362 (E_RNA) where: Base-Base interactions energy: -397.132 where: short stacking energy: -155.626 Base-Backbone interact. energy: 5.174 local terms energy: -199.171869 where: bonds (distance) C4'-P energy: -39.611 bonds (distance) P-C4' energy: -47.259 flat angles C4'-P-C4' energy: -35.494 flat angles P-C4'-P energy: -34.193 tors. eta vs tors. theta energy: -42.615 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 319 Temperature: 1.000000 Total energy: -714.944729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.944729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.744729 (E_RNA) where: Base-Base interactions energy: -396.535 where: short stacking energy: -153.880 Base-Backbone interact. energy: 5.204 local terms energy: -199.413242 where: bonds (distance) C4'-P energy: -39.387 bonds (distance) P-C4' energy: -47.943 flat angles C4'-P-C4' energy: -35.198 flat angles P-C4'-P energy: -34.456 tors. eta vs tors. theta energy: -42.429 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 319 Temperature: 1.050000 Total energy: -714.871762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.871762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.671762 (E_RNA) where: Base-Base interactions energy: -396.789 where: short stacking energy: -155.499 Base-Backbone interact. energy: 5.280 local terms energy: -199.162654 where: bonds (distance) C4'-P energy: -40.009 bonds (distance) P-C4' energy: -47.667 flat angles C4'-P-C4' energy: -34.810 flat angles P-C4'-P energy: -33.192 tors. eta vs tors. theta energy: -43.484 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 319 Temperature: 1.100000 Total energy: -714.816807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.816807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.616807 (E_RNA) where: Base-Base interactions energy: -396.705 where: short stacking energy: -154.775 Base-Backbone interact. energy: 5.334 local terms energy: -199.245930 where: bonds (distance) C4'-P energy: -38.916 bonds (distance) P-C4' energy: -47.943 flat angles C4'-P-C4' energy: -36.633 flat angles P-C4'-P energy: -32.895 tors. eta vs tors. theta energy: -42.860 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 319 Temperature: 1.150000 Total energy: -712.650527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.650527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.450527 (E_RNA) where: Base-Base interactions energy: -395.464 where: short stacking energy: -153.657 Base-Backbone interact. energy: 5.351 local terms energy: -198.337215 where: bonds (distance) C4'-P energy: -39.032 bonds (distance) P-C4' energy: -47.707 flat angles C4'-P-C4' energy: -35.328 flat angles P-C4'-P energy: -32.780 tors. eta vs tors. theta energy: -43.491 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 319 Temperature: 1.200000 Total energy: -706.441037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.441037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.241037 (E_RNA) where: Base-Base interactions energy: -397.886 where: short stacking energy: -142.430 Base-Backbone interact. energy: 5.324 local terms energy: -189.679149 where: bonds (distance) C4'-P energy: -39.459 bonds (distance) P-C4' energy: -44.778 flat angles C4'-P-C4' energy: -34.595 flat angles P-C4'-P energy: -33.279 tors. eta vs tors. theta energy: -37.568 Dist. restrs. and SS energy: -124.200 (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: 10 ===================================== Write number: 319 Temperature: 1.250000 Total energy: -696.651934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.651934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.451934 (E_RNA) where: Base-Base interactions energy: -387.047 where: short stacking energy: -144.813 Base-Backbone interact. energy: 5.434 local terms energy: -190.838668 where: bonds (distance) C4'-P energy: -40.456 bonds (distance) P-C4' energy: -44.283 flat angles C4'-P-C4' energy: -36.126 flat angles P-C4'-P energy: -30.769 tors. eta vs tors. theta energy: -39.204 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 319 Temperature: 1.300000 Total energy: -709.168160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.168160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.968160 (E_RNA) where: Base-Base interactions energy: -394.900 where: short stacking energy: -149.884 Base-Backbone interact. energy: 5.409 local terms energy: -195.477306 where: bonds (distance) C4'-P energy: -38.792 bonds (distance) P-C4' energy: -45.794 flat angles C4'-P-C4' energy: -32.492 flat angles P-C4'-P energy: -33.051 tors. eta vs tors. theta energy: -45.349 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 319 Temperature: 1.350000 Total energy: -705.894907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.894907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.694907 (E_RNA) where: Base-Base interactions energy: -390.404 where: short stacking energy: -150.564 Base-Backbone interact. energy: 5.301 local terms energy: -196.591786 where: bonds (distance) C4'-P energy: -38.112 bonds (distance) P-C4' energy: -47.235 flat angles C4'-P-C4' energy: -36.058 flat angles P-C4'-P energy: -33.040 tors. eta vs tors. theta energy: -42.147 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 320 Temperature: 0.900000 Total energy: -713.408659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.408659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.208659 (E_RNA) where: Base-Base interactions energy: -396.239 where: short stacking energy: -148.740 Base-Backbone interact. energy: 5.212 local terms energy: -198.180958 where: bonds (distance) C4'-P energy: -39.831 bonds (distance) P-C4' energy: -46.805 flat angles C4'-P-C4' energy: -34.892 flat angles P-C4'-P energy: -33.283 tors. eta vs tors. theta energy: -43.370 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 320 Temperature: 0.950000 Total energy: -711.672752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.672752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.472752 (E_RNA) where: Base-Base interactions energy: -396.133 where: short stacking energy: -149.038 Base-Backbone interact. energy: 5.433 local terms energy: -196.772248 where: bonds (distance) C4'-P energy: -38.813 bonds (distance) P-C4' energy: -47.238 flat angles C4'-P-C4' energy: -36.257 flat angles P-C4'-P energy: -29.804 tors. eta vs tors. theta energy: -44.661 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 320 Temperature: 1.000000 Total energy: -714.307463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.307463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.107463 (E_RNA) where: Base-Base interactions energy: -397.574 where: short stacking energy: -158.263 Base-Backbone interact. energy: 7.969 local terms energy: -200.502248 where: bonds (distance) C4'-P energy: -39.760 bonds (distance) P-C4' energy: -48.182 flat angles C4'-P-C4' energy: -35.424 flat angles P-C4'-P energy: -33.041 tors. eta vs tors. theta energy: -44.094 Dist. restrs. and SS energy: -124.200 (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: 4 ===================================== Write number: 320 Temperature: 1.050000 Total energy: -713.378678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.378678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.178678 (E_RNA) where: Base-Base interactions energy: -395.851 where: short stacking energy: -153.775 Base-Backbone interact. energy: 5.232 local terms energy: -198.559687 where: bonds (distance) C4'-P energy: -38.970 bonds (distance) P-C4' energy: -47.943 flat angles C4'-P-C4' energy: -35.209 flat angles P-C4'-P energy: -33.245 tors. eta vs tors. theta energy: -43.194 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 320 Temperature: 1.100000 Total energy: -721.651120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.651120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.451120 (E_RNA) where: Base-Base interactions energy: -406.080 where: short stacking energy: -149.118 Base-Backbone interact. energy: 5.274 local terms energy: -196.644336 where: bonds (distance) C4'-P energy: -39.495 bonds (distance) P-C4' energy: -48.176 flat angles C4'-P-C4' energy: -35.631 flat angles P-C4'-P energy: -31.830 tors. eta vs tors. theta energy: -41.513 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 320 Temperature: 1.150000 Total energy: -718.384826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.384826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.184826 (E_RNA) where: Base-Base interactions energy: -399.934 where: short stacking energy: -145.285 Base-Backbone interact. energy: 5.267 local terms energy: -199.517798 where: bonds (distance) C4'-P energy: -39.938 bonds (distance) P-C4' energy: -47.489 flat angles C4'-P-C4' energy: -36.353 flat angles P-C4'-P energy: -34.460 tors. eta vs tors. theta energy: -41.278 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 320 Temperature: 1.200000 Total energy: -703.339104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.339104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.139104 (E_RNA) where: Base-Base interactions energy: -389.985 where: short stacking energy: -149.164 Base-Backbone interact. energy: 5.399 local terms energy: -194.552473 where: bonds (distance) C4'-P energy: -39.495 bonds (distance) P-C4' energy: -47.707 flat angles C4'-P-C4' energy: -31.853 flat angles P-C4'-P energy: -33.864 tors. eta vs tors. theta energy: -41.634 Dist. restrs. and SS energy: -124.200 (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: 9 ===================================== Write number: 320 Temperature: 1.250000 Total energy: -710.275557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.275557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.075557 (E_RNA) where: Base-Base interactions energy: -395.518 where: short stacking energy: -152.465 Base-Backbone interact. energy: 5.346 local terms energy: -195.903604 where: bonds (distance) C4'-P energy: -39.645 bonds (distance) P-C4' energy: -48.172 flat angles C4'-P-C4' energy: -35.077 flat angles P-C4'-P energy: -30.136 tors. eta vs tors. theta energy: -42.874 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 320 Temperature: 1.300000 Total energy: -693.753810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.753810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.553810 (E_RNA) where: Base-Base interactions energy: -386.443 where: short stacking energy: -143.886 Base-Backbone interact. energy: 6.021 local terms energy: -189.131865 where: bonds (distance) C4'-P energy: -38.626 bonds (distance) P-C4' energy: -46.145 flat angles C4'-P-C4' energy: -33.185 flat angles P-C4'-P energy: -31.620 tors. eta vs tors. theta energy: -39.556 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 320 Temperature: 1.350000 Total energy: -701.101446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.101446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.901446 (E_RNA) where: Base-Base interactions energy: -386.021 where: short stacking energy: -149.887 Base-Backbone interact. energy: 5.311 local terms energy: -196.191130 where: bonds (distance) C4'-P energy: -39.289 bonds (distance) P-C4' energy: -48.182 flat angles C4'-P-C4' energy: -33.612 flat angles P-C4'-P energy: -33.934 tors. eta vs tors. theta energy: -41.173 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 321 Temperature: 0.900000 Total energy: -716.504636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.504636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.304636 (E_RNA) where: Base-Base interactions energy: -402.208 where: short stacking energy: -147.732 Base-Backbone interact. energy: 4.919 local terms energy: -195.016154 where: bonds (distance) C4'-P energy: -39.317 bonds (distance) P-C4' energy: -46.576 flat angles C4'-P-C4' energy: -33.340 flat angles P-C4'-P energy: -31.492 tors. eta vs tors. theta energy: -44.291 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 321 Temperature: 0.950000 Total energy: -718.744592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.744592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.544592 (E_RNA) where: Base-Base interactions energy: -397.791 where: short stacking energy: -153.605 Base-Backbone interact. energy: 5.061 local terms energy: -201.814548 where: bonds (distance) C4'-P energy: -39.699 bonds (distance) P-C4' energy: -47.950 flat angles C4'-P-C4' energy: -36.152 flat angles P-C4'-P energy: -34.206 tors. eta vs tors. theta energy: -43.808 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 321 Temperature: 1.000000 Total energy: -719.557044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.557044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.357044 (E_RNA) where: Base-Base interactions energy: -403.467 where: short stacking energy: -152.685 Base-Backbone interact. energy: 5.322 local terms energy: -197.212008 where: bonds (distance) C4'-P energy: -36.866 bonds (distance) P-C4' energy: -47.164 flat angles C4'-P-C4' energy: -34.741 flat angles P-C4'-P energy: -33.983 tors. eta vs tors. theta energy: -44.458 Dist. restrs. and SS energy: -124.200 (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: 1 ===================================== Write number: 321 Temperature: 1.050000 Total energy: -721.432379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.432379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.232379 (E_RNA) where: Base-Base interactions energy: -406.642 where: short stacking energy: -149.038 Base-Backbone interact. energy: 5.195 local terms energy: -195.784991 where: bonds (distance) C4'-P energy: -39.147 bonds (distance) P-C4' energy: -47.682 flat angles C4'-P-C4' energy: -35.402 flat angles P-C4'-P energy: -31.584 tors. eta vs tors. theta energy: -41.969 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 321 Temperature: 1.100000 Total energy: -698.826064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.826064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.626064 (E_RNA) where: Base-Base interactions energy: -382.704 where: short stacking energy: -149.241 Base-Backbone interact. energy: 5.321 local terms energy: -197.242488 where: bonds (distance) C4'-P energy: -39.397 bonds (distance) P-C4' energy: -47.946 flat angles C4'-P-C4' energy: -35.748 flat angles P-C4'-P energy: -33.236 tors. eta vs tors. theta energy: -40.915 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 321 Temperature: 1.150000 Total energy: -702.990026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.990026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.790026 (E_RNA) where: Base-Base interactions energy: -392.132 where: short stacking energy: -146.372 Base-Backbone interact. energy: 5.357 local terms energy: -192.015266 where: bonds (distance) C4'-P energy: -38.908 bonds (distance) P-C4' energy: -47.474 flat angles C4'-P-C4' energy: -33.540 flat angles P-C4'-P energy: -33.925 tors. eta vs tors. theta energy: -38.169 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 321 Temperature: 1.200000 Total energy: -710.612722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.612722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.412722 (E_RNA) where: Base-Base interactions energy: -395.403 where: short stacking energy: -155.459 Base-Backbone interact. energy: 5.027 local terms energy: -196.037027 where: bonds (distance) C4'-P energy: -39.131 bonds (distance) P-C4' energy: -47.707 flat angles C4'-P-C4' energy: -36.357 flat angles P-C4'-P energy: -30.842 tors. eta vs tors. theta energy: -42.001 Dist. restrs. and SS energy: -124.200 (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: 9 ===================================== Write number: 321 Temperature: 1.250000 Total energy: -707.558145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.558145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.358145 (E_RNA) where: Base-Base interactions energy: -395.340 where: short stacking energy: -150.621 Base-Backbone interact. energy: 5.258 local terms energy: -193.275247 where: bonds (distance) C4'-P energy: -39.338 bonds (distance) P-C4' energy: -42.956 flat angles C4'-P-C4' energy: -36.587 flat angles P-C4'-P energy: -32.347 tors. eta vs tors. theta energy: -42.047 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 321 Temperature: 1.300000 Total energy: -704.723620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.723620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.523620 (E_RNA) where: Base-Base interactions energy: -390.657 where: short stacking energy: -151.450 Base-Backbone interact. energy: 3.352 local terms energy: -193.218536 where: bonds (distance) C4'-P energy: -38.746 bonds (distance) P-C4' energy: -45.211 flat angles C4'-P-C4' energy: -35.229 flat angles P-C4'-P energy: -31.861 tors. eta vs tors. theta energy: -42.172 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 321 Temperature: 1.350000 Total energy: -703.266857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.266857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.066857 (E_RNA) where: Base-Base interactions energy: -389.604 where: short stacking energy: -145.045 Base-Backbone interact. energy: 5.305 local terms energy: -194.767279 where: bonds (distance) C4'-P energy: -39.752 bonds (distance) P-C4' energy: -46.351 flat angles C4'-P-C4' energy: -35.287 flat angles P-C4'-P energy: -32.989 tors. eta vs tors. theta energy: -40.388 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 322 Temperature: 0.900000 Total energy: -721.216418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.216418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.016418 (E_RNA) where: Base-Base interactions energy: -405.680 where: short stacking energy: -149.996 Base-Backbone interact. energy: 5.252 local terms energy: -196.588395 where: bonds (distance) C4'-P energy: -39.947 bonds (distance) P-C4' energy: -47.428 flat angles C4'-P-C4' energy: -35.657 flat angles P-C4'-P energy: -31.081 tors. eta vs tors. theta energy: -42.476 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 322 Temperature: 0.950000 Total energy: -718.210012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.210012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.010012 (E_RNA) where: Base-Base interactions energy: -396.719 where: short stacking energy: -155.241 Base-Backbone interact. energy: 2.676 local terms energy: -199.966542 where: bonds (distance) C4'-P energy: -40.356 bonds (distance) P-C4' energy: -46.348 flat angles C4'-P-C4' energy: -35.875 flat angles P-C4'-P energy: -34.673 tors. eta vs tors. theta energy: -42.714 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 322 Temperature: 1.000000 Total energy: -717.823085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.823085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.623085 (E_RNA) where: Base-Base interactions energy: -402.043 where: short stacking energy: -148.030 Base-Backbone interact. energy: 5.280 local terms energy: -196.860394 where: bonds (distance) C4'-P energy: -40.100 bonds (distance) P-C4' energy: -47.689 flat angles C4'-P-C4' energy: -35.706 flat angles P-C4'-P energy: -31.894 tors. eta vs tors. theta energy: -41.471 Dist. restrs. and SS energy: -124.200 (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: 7 ===================================== Write number: 322 Temperature: 1.050000 Total energy: -703.697500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.697500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.497500 (E_RNA) where: Base-Base interactions energy: -389.934 where: short stacking energy: -142.780 Base-Backbone interact. energy: 5.372 local terms energy: -194.935726 where: bonds (distance) C4'-P energy: -39.583 bonds (distance) P-C4' energy: -47.685 flat angles C4'-P-C4' energy: -34.296 flat angles P-C4'-P energy: -33.920 tors. eta vs tors. theta energy: -39.451 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 322 Temperature: 1.100000 Total energy: -712.963322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.963322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.763322 (E_RNA) where: Base-Base interactions energy: -395.564 where: short stacking energy: -151.947 Base-Backbone interact. energy: 5.451 local terms energy: -198.650206 where: bonds (distance) C4'-P energy: -40.340 bonds (distance) P-C4' energy: -47.685 flat angles C4'-P-C4' energy: -35.513 flat angles P-C4'-P energy: -30.605 tors. eta vs tors. theta energy: -44.508 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 322 Temperature: 1.150000 Total energy: -707.030119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.030119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.830119 (E_RNA) where: Base-Base interactions energy: -396.840 where: short stacking energy: -149.675 Base-Backbone interact. energy: 5.309 local terms energy: -191.299392 where: bonds (distance) C4'-P energy: -38.730 bonds (distance) P-C4' energy: -45.375 flat angles C4'-P-C4' energy: -34.935 flat angles P-C4'-P energy: -31.983 tors. eta vs tors. theta energy: -40.277 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 322 Temperature: 1.200000 Total energy: -715.102418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.102418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.902418 (E_RNA) where: Base-Base interactions energy: -397.909 where: short stacking energy: -154.146 Base-Backbone interact. energy: 5.310 local terms energy: -198.303247 where: bonds (distance) C4'-P energy: -40.356 bonds (distance) P-C4' energy: -46.716 flat angles C4'-P-C4' energy: -36.935 flat angles P-C4'-P energy: -31.183 tors. eta vs tors. theta energy: -43.113 Dist. restrs. and SS energy: -124.200 (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: 322 Temperature: 1.250000 Total energy: -709.854238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.854238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.654238 (E_RNA) where: Base-Base interactions energy: -396.508 where: short stacking energy: -145.179 Base-Backbone interact. energy: 5.299 local terms energy: -194.445910 where: bonds (distance) C4'-P energy: -40.124 bonds (distance) P-C4' energy: -47.939 flat angles C4'-P-C4' energy: -34.737 flat angles P-C4'-P energy: -31.459 tors. eta vs tors. theta energy: -40.187 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 322 Temperature: 1.300000 Total energy: -688.966282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.966282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.766282 (E_RNA) where: Base-Base interactions energy: -376.078 where: short stacking energy: -142.588 Base-Backbone interact. energy: 4.974 local terms energy: -193.662192 where: bonds (distance) C4'-P energy: -40.688 bonds (distance) P-C4' energy: -47.915 flat angles C4'-P-C4' energy: -33.481 flat angles P-C4'-P energy: -33.463 tors. eta vs tors. theta energy: -38.116 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 322 Temperature: 1.350000 Total energy: -699.921880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.921880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.721880 (E_RNA) where: Base-Base interactions energy: -390.065 where: short stacking energy: -146.664 Base-Backbone interact. energy: 5.176 local terms energy: -190.833096 where: bonds (distance) C4'-P energy: -35.871 bonds (distance) P-C4' energy: -46.741 flat angles C4'-P-C4' energy: -34.597 flat angles P-C4'-P energy: -32.211 tors. eta vs tors. theta energy: -41.413 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 323 Temperature: 0.900000 Total energy: -714.069132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.069132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.869132 (E_RNA) where: Base-Base interactions energy: -401.349 where: short stacking energy: -156.563 Base-Backbone interact. energy: 5.914 local terms energy: -194.434206 where: bonds (distance) C4'-P energy: -39.263 bonds (distance) P-C4' energy: -46.551 flat angles C4'-P-C4' energy: -32.275 flat angles P-C4'-P energy: -34.124 tors. eta vs tors. theta energy: -42.221 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 323 Temperature: 0.950000 Total energy: -715.602894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.602894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.402894 (E_RNA) where: Base-Base interactions energy: -398.663 where: short stacking energy: -155.503 Base-Backbone interact. energy: 5.008 local terms energy: -197.747421 where: bonds (distance) C4'-P energy: -40.054 bonds (distance) P-C4' energy: -46.643 flat angles C4'-P-C4' energy: -36.339 flat angles P-C4'-P energy: -32.935 tors. eta vs tors. theta energy: -41.776 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 323 Temperature: 1.000000 Total energy: -714.886305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.886305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.686305 (E_RNA) where: Base-Base interactions energy: -398.845 where: short stacking energy: -154.042 Base-Backbone interact. energy: 5.376 local terms energy: -197.217508 where: bonds (distance) C4'-P energy: -38.730 bonds (distance) P-C4' energy: -47.238 flat angles C4'-P-C4' energy: -36.781 flat angles P-C4'-P energy: -32.190 tors. eta vs tors. theta energy: -42.279 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 323 Temperature: 1.050000 Total energy: -711.473101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.473101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.273101 (E_RNA) where: Base-Base interactions energy: -394.092 where: short stacking energy: -142.748 Base-Backbone interact. energy: 5.416 local terms energy: -198.596866 where: bonds (distance) C4'-P energy: -39.602 bonds (distance) P-C4' energy: -47.397 flat angles C4'-P-C4' energy: -35.353 flat angles P-C4'-P energy: -32.122 tors. eta vs tors. theta energy: -44.123 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 323 Temperature: 1.100000 Total energy: -714.289589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.289589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.089589 (E_RNA) where: Base-Base interactions energy: -400.077 where: short stacking energy: -154.671 Base-Backbone interact. energy: 5.172 local terms energy: -195.184698 where: bonds (distance) C4'-P energy: -38.643 bonds (distance) P-C4' energy: -48.182 flat angles C4'-P-C4' energy: -33.526 flat angles P-C4'-P energy: -32.728 tors. eta vs tors. theta energy: -42.105 Dist. restrs. and SS energy: -124.200 (S_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: 323 Temperature: 1.150000 Total energy: -708.549330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.549330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.349330 (E_RNA) where: Base-Base interactions energy: -392.644 where: short stacking energy: -143.514 Base-Backbone interact. energy: 4.617 local terms energy: -196.321811 where: bonds (distance) C4'-P energy: -40.108 bonds (distance) P-C4' energy: -46.910 flat angles C4'-P-C4' energy: -37.044 flat angles P-C4'-P energy: -33.088 tors. eta vs tors. theta energy: -39.172 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 323 Temperature: 1.200000 Total energy: -705.290447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.290447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.090447 (E_RNA) where: Base-Base interactions energy: -389.962 where: short stacking energy: -151.021 Base-Backbone interact. energy: 4.659 local terms energy: -195.786983 where: bonds (distance) C4'-P energy: -38.659 bonds (distance) P-C4' energy: -47.499 flat angles C4'-P-C4' energy: -35.933 flat angles P-C4'-P energy: -32.787 tors. eta vs tors. theta energy: -40.908 Dist. restrs. and SS energy: -124.200 (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: 3 ===================================== Write number: 323 Temperature: 1.250000 Total energy: -708.663183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.663183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.463183 (E_RNA) where: Base-Base interactions energy: -392.585 where: short stacking energy: -147.412 Base-Backbone interact. energy: 5.317 local terms energy: -197.194483 where: bonds (distance) C4'-P energy: -39.521 bonds (distance) P-C4' energy: -48.179 flat angles C4'-P-C4' energy: -35.893 flat angles P-C4'-P energy: -32.121 tors. eta vs tors. theta energy: -41.480 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 323 Temperature: 1.300000 Total energy: -698.417316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.417316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.217316 (E_RNA) where: Base-Base interactions energy: -382.966 where: short stacking energy: -147.059 Base-Backbone interact. energy: 5.336 local terms energy: -196.587239 where: bonds (distance) C4'-P energy: -39.699 bonds (distance) P-C4' energy: -47.489 flat angles C4'-P-C4' energy: -36.528 flat angles P-C4'-P energy: -32.421 tors. eta vs tors. theta energy: -40.451 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 323 Temperature: 1.350000 Total energy: -695.147368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.147368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.947368 (E_RNA) where: Base-Base interactions energy: -388.468 where: short stacking energy: -144.416 Base-Backbone interact. energy: 5.220 local terms energy: -187.699660 where: bonds (distance) C4'-P energy: -37.149 bonds (distance) P-C4' energy: -47.918 flat angles C4'-P-C4' energy: -34.692 flat angles P-C4'-P energy: -28.976 tors. eta vs tors. theta energy: -38.965 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 324 Temperature: 0.900000 Total energy: -717.409419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.409419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.209419 (E_RNA) where: Base-Base interactions energy: -399.914 where: short stacking energy: -152.111 Base-Backbone interact. energy: 4.409 local terms energy: -197.703737 where: bonds (distance) C4'-P energy: -40.472 bonds (distance) P-C4' energy: -47.259 flat angles C4'-P-C4' energy: -35.971 flat angles P-C4'-P energy: -31.621 tors. eta vs tors. theta energy: -42.381 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 324 Temperature: 0.950000 Total energy: -712.753762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.753762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.553762 (E_RNA) where: Base-Base interactions energy: -398.759 where: short stacking energy: -144.768 Base-Backbone interact. energy: 5.376 local terms energy: -195.170109 where: bonds (distance) C4'-P energy: -39.876 bonds (distance) P-C4' energy: -47.238 flat angles C4'-P-C4' energy: -35.168 flat angles P-C4'-P energy: -31.447 tors. eta vs tors. theta energy: -41.440 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 324 Temperature: 1.000000 Total energy: -712.914029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.914029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.714029 (E_RNA) where: Base-Base interactions energy: -397.883 where: short stacking energy: -143.430 Base-Backbone interact. energy: 5.403 local terms energy: -196.234536 where: bonds (distance) C4'-P energy: -38.982 bonds (distance) P-C4' energy: -47.456 flat angles C4'-P-C4' energy: -35.244 flat angles P-C4'-P energy: -32.583 tors. eta vs tors. theta energy: -41.970 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 324 Temperature: 1.050000 Total energy: -708.662149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.662149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.462149 (E_RNA) where: Base-Base interactions energy: -392.685 where: short stacking energy: -146.857 Base-Backbone interact. energy: 6.747 local terms energy: -198.523997 where: bonds (distance) C4'-P energy: -38.721 bonds (distance) P-C4' energy: -48.186 flat angles C4'-P-C4' energy: -36.283 flat angles P-C4'-P energy: -32.774 tors. eta vs tors. theta energy: -42.560 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 324 Temperature: 1.100000 Total energy: -704.890164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.890164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.690164 (E_RNA) where: Base-Base interactions energy: -387.230 where: short stacking energy: -150.721 Base-Backbone interact. energy: 5.400 local terms energy: -198.860230 where: bonds (distance) C4'-P energy: -39.271 bonds (distance) P-C4' energy: -45.465 flat angles C4'-P-C4' energy: -36.336 flat angles P-C4'-P energy: -35.254 tors. eta vs tors. theta energy: -42.534 Dist. restrs. and SS energy: -124.200 (S_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: 324 Temperature: 1.150000 Total energy: -706.866725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.866725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.666725 (E_RNA) where: Base-Base interactions energy: -400.426 where: short stacking energy: -153.796 Base-Backbone interact. energy: 5.443 local terms energy: -187.683767 where: bonds (distance) C4'-P energy: -35.728 bonds (distance) P-C4' energy: -47.259 flat angles C4'-P-C4' energy: -33.288 flat angles P-C4'-P energy: -29.005 tors. eta vs tors. theta energy: -42.403 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 324 Temperature: 1.200000 Total energy: -712.251737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.251737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.051737 (E_RNA) where: Base-Base interactions energy: -394.490 where: short stacking energy: -153.116 Base-Backbone interact. energy: 5.960 local terms energy: -199.521702 where: bonds (distance) C4'-P energy: -39.992 bonds (distance) P-C4' energy: -46.611 flat angles C4'-P-C4' energy: -36.438 flat angles P-C4'-P energy: -33.357 tors. eta vs tors. theta energy: -43.124 Dist. restrs. and SS energy: -124.200 (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: 4 ===================================== Write number: 324 Temperature: 1.250000 Total energy: -703.872049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.872049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.672049 (E_RNA) where: Base-Base interactions energy: -392.089 where: short stacking energy: -149.855 Base-Backbone interact. energy: 6.294 local terms energy: -193.876738 where: bonds (distance) C4'-P energy: -38.626 bonds (distance) P-C4' energy: -44.624 flat angles C4'-P-C4' energy: -35.778 flat angles P-C4'-P energy: -34.059 tors. eta vs tors. theta energy: -40.790 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 324 Temperature: 1.300000 Total energy: -703.817251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.817251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.617251 (E_RNA) where: Base-Base interactions energy: -390.485 where: short stacking energy: -152.554 Base-Backbone interact. energy: 5.422 local terms energy: -194.554251 where: bonds (distance) C4'-P energy: -36.101 bonds (distance) P-C4' energy: -46.406 flat angles C4'-P-C4' energy: -35.075 flat angles P-C4'-P energy: -34.120 tors. eta vs tors. theta energy: -42.852 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 324 Temperature: 1.350000 Total energy: -700.918568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.918568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.718568 (E_RNA) where: Base-Base interactions energy: -390.932 where: short stacking energy: -140.054 Base-Backbone interact. energy: 6.734 local terms energy: -192.520614 where: bonds (distance) C4'-P energy: -38.406 bonds (distance) P-C4' energy: -47.943 flat angles C4'-P-C4' energy: -33.627 flat angles P-C4'-P energy: -31.145 tors. eta vs tors. theta energy: -41.400 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 325 Temperature: 0.900000 Total energy: -718.974522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.974522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.774522 (E_RNA) where: Base-Base interactions energy: -399.431 where: short stacking energy: -152.417 Base-Backbone interact. energy: 5.439 local terms energy: -200.782562 where: bonds (distance) C4'-P energy: -40.249 bonds (distance) P-C4' energy: -48.172 flat angles C4'-P-C4' energy: -35.333 flat angles P-C4'-P energy: -33.800 tors. eta vs tors. theta energy: -43.228 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 325 Temperature: 0.950000 Total energy: -713.226694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.226694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.026694 (E_RNA) where: Base-Base interactions energy: -397.566 where: short stacking energy: -148.749 Base-Backbone interact. energy: 6.643 local terms energy: -198.102861 where: bonds (distance) C4'-P energy: -38.908 bonds (distance) P-C4' energy: -47.403 flat angles C4'-P-C4' energy: -35.463 flat angles P-C4'-P energy: -34.170 tors. eta vs tors. theta energy: -42.159 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 325 Temperature: 1.000000 Total energy: -712.572416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.572416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.372416 (E_RNA) where: Base-Base interactions energy: -399.381 where: short stacking energy: -146.835 Base-Backbone interact. energy: 5.827 local terms energy: -194.818352 where: bonds (distance) C4'-P energy: -38.969 bonds (distance) P-C4' energy: -47.918 flat angles C4'-P-C4' energy: -35.171 flat angles P-C4'-P energy: -30.991 tors. eta vs tors. theta energy: -41.770 Dist. restrs. and SS energy: -124.200 (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: 9 ===================================== Write number: 325 Temperature: 1.050000 Total energy: -709.709867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.709867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.509867 (E_RNA) where: Base-Base interactions energy: -392.055 where: short stacking energy: -152.995 Base-Backbone interact. energy: 4.932 local terms energy: -198.387454 where: bonds (distance) C4'-P energy: -39.628 bonds (distance) P-C4' energy: -47.259 flat angles C4'-P-C4' energy: -36.621 flat angles P-C4'-P energy: -32.058 tors. eta vs tors. theta energy: -42.821 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 325 Temperature: 1.100000 Total energy: -705.307008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.307008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.107008 (E_RNA) where: Base-Base interactions energy: -392.387 where: short stacking energy: -154.089 Base-Backbone interact. energy: 5.424 local terms energy: -194.144063 where: bonds (distance) C4'-P energy: -37.471 bonds (distance) P-C4' energy: -46.906 flat angles C4'-P-C4' energy: -32.601 flat angles P-C4'-P energy: -32.922 tors. eta vs tors. theta energy: -44.245 Dist. restrs. and SS energy: -124.200 (S_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: 325 Temperature: 1.150000 Total energy: -710.570140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.570140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.370140 (E_RNA) where: Base-Base interactions energy: -401.144 where: short stacking energy: -145.829 Base-Backbone interact. energy: 5.442 local terms energy: -190.668339 where: bonds (distance) C4'-P energy: -38.013 bonds (distance) P-C4' energy: -47.220 flat angles C4'-P-C4' energy: -34.738 flat angles P-C4'-P energy: -29.394 tors. eta vs tors. theta energy: -41.304 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 325 Temperature: 1.200000 Total energy: -711.049580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.049580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.849580 (E_RNA) where: Base-Base interactions energy: -398.619 where: short stacking energy: -154.225 Base-Backbone interact. energy: 5.428 local terms energy: -193.659437 where: bonds (distance) C4'-P energy: -39.098 bonds (distance) P-C4' energy: -46.977 flat angles C4'-P-C4' energy: -32.238 flat angles P-C4'-P energy: -31.327 tors. eta vs tors. theta energy: -44.019 Dist. restrs. and SS energy: -124.200 (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: 6 ===================================== Write number: 325 Temperature: 1.250000 Total energy: -710.904062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.904062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.704062 (E_RNA) where: Base-Base interactions energy: -395.542 where: short stacking energy: -151.939 Base-Backbone interact. energy: 6.319 local terms energy: -197.481334 where: bonds (distance) C4'-P energy: -40.232 bonds (distance) P-C4' energy: -46.614 flat angles C4'-P-C4' energy: -34.878 flat angles P-C4'-P energy: -33.294 tors. eta vs tors. theta energy: -42.463 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 325 Temperature: 1.300000 Total energy: -709.066793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.066793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.866793 (E_RNA) where: Base-Base interactions energy: -395.885 where: short stacking energy: -144.881 Base-Backbone interact. energy: 6.263 local terms energy: -195.245245 where: bonds (distance) C4'-P energy: -39.843 bonds (distance) P-C4' energy: -47.399 flat angles C4'-P-C4' energy: -33.401 flat angles P-C4'-P energy: -35.103 tors. eta vs tors. theta energy: -39.499 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 325 Temperature: 1.350000 Total energy: -706.613247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.613247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.413247 (E_RNA) where: Base-Base interactions energy: -393.300 where: short stacking energy: -151.788 Base-Backbone interact. energy: 5.321 local terms energy: -194.434539 where: bonds (distance) C4'-P energy: -40.332 bonds (distance) P-C4' energy: -47.263 flat angles C4'-P-C4' energy: -33.649 flat angles P-C4'-P energy: -31.741 tors. eta vs tors. theta energy: -41.450 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 326 Temperature: 0.900000 Total energy: -719.653616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.653616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.453616 (E_RNA) where: Base-Base interactions energy: -400.879 where: short stacking energy: -149.834 Base-Backbone interact. energy: 5.444 local terms energy: -200.018637 where: bonds (distance) C4'-P energy: -39.351 bonds (distance) P-C4' energy: -47.918 flat angles C4'-P-C4' energy: -35.769 flat angles P-C4'-P energy: -35.215 tors. eta vs tors. theta energy: -41.765 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 326 Temperature: 0.950000 Total energy: -716.043900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.043900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.843900 (E_RNA) where: Base-Base interactions energy: -397.155 where: short stacking energy: -155.553 Base-Backbone interact. energy: 4.986 local terms energy: -199.674115 where: bonds (distance) C4'-P energy: -38.141 bonds (distance) P-C4' energy: -47.030 flat angles C4'-P-C4' energy: -36.959 flat angles P-C4'-P energy: -34.356 tors. eta vs tors. theta energy: -43.188 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 326 Temperature: 1.000000 Total energy: -707.500916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.500916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.300916 (E_RNA) where: Base-Base interactions energy: -392.165 where: short stacking energy: -144.393 Base-Backbone interact. energy: 5.668 local terms energy: -196.803798 where: bonds (distance) C4'-P energy: -37.306 bonds (distance) P-C4' energy: -48.176 flat angles C4'-P-C4' energy: -37.048 flat angles P-C4'-P energy: -33.001 tors. eta vs tors. theta energy: -41.273 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 326 Temperature: 1.050000 Total energy: -710.428626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.428626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.228626 (E_RNA) where: Base-Base interactions energy: -396.726 where: short stacking energy: -143.561 Base-Backbone interact. energy: 5.705 local terms energy: -195.207351 where: bonds (distance) C4'-P energy: -39.645 bonds (distance) P-C4' energy: -46.962 flat angles C4'-P-C4' energy: -35.855 flat angles P-C4'-P energy: -30.770 tors. eta vs tors. theta energy: -41.976 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 326 Temperature: 1.100000 Total energy: -717.784160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.784160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.584160 (E_RNA) where: Base-Base interactions energy: -400.800 where: short stacking energy: -157.568 Base-Backbone interact. energy: 4.821 local terms energy: -197.605129 where: bonds (distance) C4'-P energy: -39.289 bonds (distance) P-C4' energy: -47.707 flat angles C4'-P-C4' energy: -35.384 flat angles P-C4'-P energy: -32.310 tors. eta vs tors. theta energy: -42.915 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 326 Temperature: 1.150000 Total energy: -704.376161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.376161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.176161 (E_RNA) where: Base-Base interactions energy: -389.230 where: short stacking energy: -145.955 Base-Backbone interact. energy: 5.414 local terms energy: -196.360289 where: bonds (distance) C4'-P energy: -40.249 bonds (distance) P-C4' energy: -47.921 flat angles C4'-P-C4' energy: -35.454 flat angles P-C4'-P energy: -33.692 tors. eta vs tors. theta energy: -39.045 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 326 Temperature: 1.200000 Total energy: -711.018131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.018131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.818131 (E_RNA) where: Base-Base interactions energy: -396.751 where: short stacking energy: -152.888 Base-Backbone interact. energy: 5.184 local terms energy: -195.251491 where: bonds (distance) C4'-P energy: -39.230 bonds (distance) P-C4' energy: -46.906 flat angles C4'-P-C4' energy: -34.135 flat angles P-C4'-P energy: -32.509 tors. eta vs tors. theta energy: -42.471 Dist. restrs. and SS energy: -124.200 (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: 326 Temperature: 1.250000 Total energy: -697.290182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.290182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.090182 (E_RNA) where: Base-Base interactions energy: -384.493 where: short stacking energy: -149.505 Base-Backbone interact. energy: 5.409 local terms energy: -194.005831 where: bonds (distance) C4'-P energy: -38.804 bonds (distance) P-C4' energy: -47.921 flat angles C4'-P-C4' energy: -31.449 flat angles P-C4'-P energy: -34.037 tors. eta vs tors. theta energy: -41.795 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 326 Temperature: 1.300000 Total energy: -707.800446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.800446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.600446 (E_RNA) where: Base-Base interactions energy: -393.647 where: short stacking energy: -145.380 Base-Backbone interact. energy: 5.307 local terms energy: -195.261090 where: bonds (distance) C4'-P energy: -40.133 bonds (distance) P-C4' energy: -47.918 flat angles C4'-P-C4' energy: -34.684 flat angles P-C4'-P energy: -32.563 tors. eta vs tors. theta energy: -39.963 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 326 Temperature: 1.350000 Total energy: -700.417323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.417323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.217323 (E_RNA) where: Base-Base interactions energy: -387.556 where: short stacking energy: -143.412 Base-Backbone interact. energy: 5.395 local terms energy: -194.055478 where: bonds (distance) C4'-P energy: -35.563 bonds (distance) P-C4' energy: -47.946 flat angles C4'-P-C4' energy: -31.885 flat angles P-C4'-P energy: -33.590 tors. eta vs tors. theta energy: -45.071 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 327 Temperature: 0.900000 Total energy: -716.330039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.330039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.130039 (E_RNA) where: Base-Base interactions energy: -402.187 where: short stacking energy: -146.927 Base-Backbone interact. energy: 5.313 local terms energy: -195.256307 where: bonds (distance) C4'-P energy: -39.545 bonds (distance) P-C4' energy: -46.744 flat angles C4'-P-C4' energy: -34.774 flat angles P-C4'-P energy: -31.029 tors. eta vs tors. theta energy: -43.164 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 327 Temperature: 0.950000 Total energy: -713.563822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.563822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.363822 (E_RNA) where: Base-Base interactions energy: -398.096 where: short stacking energy: -148.163 Base-Backbone interact. energy: 5.515 local terms energy: -196.782027 where: bonds (distance) C4'-P energy: -38.109 bonds (distance) P-C4' energy: -48.176 flat angles C4'-P-C4' energy: -35.470 flat angles P-C4'-P energy: -32.937 tors. eta vs tors. theta energy: -42.090 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 327 Temperature: 1.000000 Total energy: -715.508714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.508714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.308714 (E_RNA) where: Base-Base interactions energy: -398.309 where: short stacking energy: -154.483 Base-Backbone interact. energy: 5.332 local terms energy: -198.331149 where: bonds (distance) C4'-P energy: -39.591 bonds (distance) P-C4' energy: -47.452 flat angles C4'-P-C4' energy: -36.664 flat angles P-C4'-P energy: -31.335 tors. eta vs tors. theta energy: -43.289 Dist. restrs. and SS energy: -124.200 (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: 3 ===================================== Write number: 327 Temperature: 1.050000 Total energy: -708.751735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.751735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.551735 (E_RNA) where: Base-Base interactions energy: -396.157 where: short stacking energy: -154.330 Base-Backbone interact. energy: 5.432 local terms energy: -193.827235 where: bonds (distance) C4'-P energy: -37.749 bonds (distance) P-C4' energy: -46.124 flat angles C4'-P-C4' energy: -32.898 flat angles P-C4'-P energy: -33.243 tors. eta vs tors. theta energy: -43.814 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 327 Temperature: 1.100000 Total energy: -706.485217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.485217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.285217 (E_RNA) where: Base-Base interactions energy: -389.987 where: short stacking energy: -155.482 Base-Backbone interact. energy: 5.429 local terms energy: -197.726965 where: bonds (distance) C4'-P energy: -37.852 bonds (distance) P-C4' energy: -47.238 flat angles C4'-P-C4' energy: -36.311 flat angles P-C4'-P energy: -33.855 tors. eta vs tors. theta energy: -42.471 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 327 Temperature: 1.150000 Total energy: -711.276589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.276589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.076589 (E_RNA) where: Base-Base interactions energy: -396.570 where: short stacking energy: -153.194 Base-Backbone interact. energy: 5.274 local terms energy: -195.780720 where: bonds (distance) C4'-P energy: -37.082 bonds (distance) P-C4' energy: -47.921 flat angles C4'-P-C4' energy: -34.691 flat angles P-C4'-P energy: -33.458 tors. eta vs tors. theta energy: -42.628 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 327 Temperature: 1.200000 Total energy: -713.669904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.669904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.469904 (E_RNA) where: Base-Base interactions energy: -396.362 where: short stacking energy: -155.988 Base-Backbone interact. energy: 4.713 local terms energy: -197.820390 where: bonds (distance) C4'-P energy: -39.343 bonds (distance) P-C4' energy: -47.946 flat angles C4'-P-C4' energy: -35.662 flat angles P-C4'-P energy: -32.733 tors. eta vs tors. theta energy: -42.137 Dist. restrs. and SS energy: -124.200 (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: 4 ===================================== Write number: 327 Temperature: 1.250000 Total energy: -699.875656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.875656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.675656 (E_RNA) where: Base-Base interactions energy: -385.391 where: short stacking energy: -147.172 Base-Backbone interact. energy: 5.413 local terms energy: -195.697515 where: bonds (distance) C4'-P energy: -39.334 bonds (distance) P-C4' energy: -47.474 flat angles C4'-P-C4' energy: -35.083 flat angles P-C4'-P energy: -32.227 tors. eta vs tors. theta energy: -41.580 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 327 Temperature: 1.300000 Total energy: -703.323115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.323115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.123115 (E_RNA) where: Base-Base interactions energy: -388.745 where: short stacking energy: -141.896 Base-Backbone interact. energy: 5.914 local terms energy: -196.291703 where: bonds (distance) C4'-P energy: -39.823 bonds (distance) P-C4' energy: -46.815 flat angles C4'-P-C4' energy: -36.497 flat angles P-C4'-P energy: -29.587 tors. eta vs tors. theta energy: -43.569 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 327 Temperature: 1.350000 Total energy: -698.828081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.828081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.628081 (E_RNA) where: Base-Base interactions energy: -386.064 where: short stacking energy: -143.854 Base-Backbone interact. energy: 4.885 local terms energy: -193.448554 where: bonds (distance) C4'-P energy: -40.162 bonds (distance) P-C4' energy: -46.639 flat angles C4'-P-C4' energy: -34.969 flat angles P-C4'-P energy: -33.407 tors. eta vs tors. theta energy: -38.272 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 328 Temperature: 0.900000 Total energy: -713.908616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.908616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.708616 (E_RNA) where: Base-Base interactions energy: -399.153 where: short stacking energy: -152.549 Base-Backbone interact. energy: 5.441 local terms energy: -195.997238 where: bonds (distance) C4'-P energy: -38.987 bonds (distance) P-C4' energy: -45.336 flat angles C4'-P-C4' energy: -33.241 flat angles P-C4'-P energy: -32.905 tors. eta vs tors. theta energy: -45.529 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 328 Temperature: 0.950000 Total energy: -712.198066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.198066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.998066 (E_RNA) where: Base-Base interactions energy: -393.754 where: short stacking energy: -144.949 Base-Backbone interact. energy: 5.827 local terms energy: -200.071388 where: bonds (distance) C4'-P energy: -39.495 bonds (distance) P-C4' energy: -48.179 flat angles C4'-P-C4' energy: -36.035 flat angles P-C4'-P energy: -34.146 tors. eta vs tors. theta energy: -42.216 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 328 Temperature: 1.000000 Total energy: -713.352842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.352842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.152842 (E_RNA) where: Base-Base interactions energy: -395.678 where: short stacking energy: -154.099 Base-Backbone interact. energy: 5.244 local terms energy: -198.718996 where: bonds (distance) C4'-P energy: -38.129 bonds (distance) P-C4' energy: -46.903 flat angles C4'-P-C4' energy: -36.586 flat angles P-C4'-P energy: -33.433 tors. eta vs tors. theta energy: -43.669 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 328 Temperature: 1.050000 Total energy: -716.475909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.475909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.275909 (E_RNA) where: Base-Base interactions energy: -402.316 where: short stacking energy: -148.401 Base-Backbone interact. energy: 5.328 local terms energy: -195.288156 where: bonds (distance) C4'-P energy: -40.054 bonds (distance) P-C4' energy: -47.946 flat angles C4'-P-C4' energy: -33.931 flat angles P-C4'-P energy: -34.188 tors. eta vs tors. theta energy: -39.169 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 328 Temperature: 1.100000 Total energy: -708.813022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.813022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.613022 (E_RNA) where: Base-Base interactions energy: -395.077 where: short stacking energy: -153.813 Base-Backbone interact. energy: 4.775 local terms energy: -194.310379 where: bonds (distance) C4'-P energy: -39.893 bonds (distance) P-C4' energy: -44.028 flat angles C4'-P-C4' energy: -35.688 flat angles P-C4'-P energy: -31.340 tors. eta vs tors. theta energy: -43.361 Dist. restrs. and SS energy: -124.200 (S_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: 328 Temperature: 1.150000 Total energy: -709.181980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.181980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.981980 (E_RNA) where: Base-Base interactions energy: -390.922 where: short stacking energy: -151.142 Base-Backbone interact. energy: 5.377 local terms energy: -199.436548 where: bonds (distance) C4'-P energy: -39.015 bonds (distance) P-C4' energy: -47.915 flat angles C4'-P-C4' energy: -34.301 flat angles P-C4'-P energy: -34.131 tors. eta vs tors. theta energy: -44.074 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 328 Temperature: 1.200000 Total energy: -702.552682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.552682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.352682 (E_RNA) where: Base-Base interactions energy: -385.948 where: short stacking energy: -148.089 Base-Backbone interact. energy: 5.262 local terms energy: -197.667098 where: bonds (distance) C4'-P energy: -39.761 bonds (distance) P-C4' energy: -46.611 flat angles C4'-P-C4' energy: -34.134 flat angles P-C4'-P energy: -33.304 tors. eta vs tors. theta energy: -43.858 Dist. restrs. and SS energy: -124.200 (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: 10 ===================================== Write number: 328 Temperature: 1.250000 Total energy: -700.784060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.784060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.584060 (E_RNA) where: Base-Base interactions energy: -385.273 where: short stacking energy: -145.579 Base-Backbone interact. energy: 5.807 local terms energy: -197.117722 where: bonds (distance) C4'-P energy: -39.529 bonds (distance) P-C4' energy: -47.950 flat angles C4'-P-C4' energy: -34.022 flat angles P-C4'-P energy: -34.915 tors. eta vs tors. theta energy: -40.703 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 328 Temperature: 1.300000 Total energy: -703.945668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.945668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.745668 (E_RNA) where: Base-Base interactions energy: -397.484 where: short stacking energy: -141.174 Base-Backbone interact. energy: 5.328 local terms energy: -187.589888 where: bonds (distance) C4'-P energy: -39.201 bonds (distance) P-C4' energy: -47.685 flat angles C4'-P-C4' energy: -33.360 flat angles P-C4'-P energy: -31.167 tors. eta vs tors. theta energy: -36.176 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 328 Temperature: 1.350000 Total energy: -704.313445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.313445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.113445 (E_RNA) where: Base-Base interactions energy: -390.452 where: short stacking energy: -149.118 Base-Backbone interact. energy: 5.402 local terms energy: -195.062694 where: bonds (distance) C4'-P energy: -39.707 bonds (distance) P-C4' energy: -47.263 flat angles C4'-P-C4' energy: -34.631 flat angles P-C4'-P energy: -30.896 tors. eta vs tors. theta energy: -42.566 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 329 Temperature: 0.900000 Total energy: -709.613388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.613388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.413388 (E_RNA) where: Base-Base interactions energy: -394.047 where: short stacking energy: -146.680 Base-Backbone interact. energy: 5.417 local terms energy: -196.782652 where: bonds (distance) C4'-P energy: -39.984 bonds (distance) P-C4' energy: -46.765 flat angles C4'-P-C4' energy: -33.402 flat angles P-C4'-P energy: -33.849 tors. eta vs tors. theta energy: -42.782 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 329 Temperature: 0.950000 Total energy: -719.551348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.551348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.351348 (E_RNA) where: Base-Base interactions energy: -402.881 where: short stacking energy: -149.289 Base-Backbone interact. energy: 5.383 local terms energy: -197.852899 where: bonds (distance) C4'-P energy: -40.580 bonds (distance) P-C4' energy: -47.943 flat angles C4'-P-C4' energy: -34.114 flat angles P-C4'-P energy: -34.236 tors. eta vs tors. theta energy: -40.980 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 329 Temperature: 1.000000 Total energy: -712.013130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.013130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.813130 (E_RNA) where: Base-Base interactions energy: -399.701 where: short stacking energy: -156.562 Base-Backbone interact. energy: 6.617 local terms energy: -194.729813 where: bonds (distance) C4'-P energy: -39.938 bonds (distance) P-C4' energy: -44.619 flat angles C4'-P-C4' energy: -36.596 flat angles P-C4'-P energy: -31.486 tors. eta vs tors. theta energy: -42.091 Dist. restrs. and SS energy: -124.200 (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: 6 ===================================== Write number: 329 Temperature: 1.050000 Total energy: -716.935073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.935073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.735073 (E_RNA) where: Base-Base interactions energy: -400.066 where: short stacking energy: -155.218 Base-Backbone interact. energy: 5.187 local terms energy: -197.856510 where: bonds (distance) C4'-P energy: -38.783 bonds (distance) P-C4' energy: -47.943 flat angles C4'-P-C4' energy: -35.992 flat angles P-C4'-P energy: -31.906 tors. eta vs tors. theta energy: -43.232 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 329 Temperature: 1.100000 Total energy: -713.996053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.996053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.796053 (E_RNA) where: Base-Base interactions energy: -401.284 where: short stacking energy: -146.438 Base-Backbone interact. energy: 5.166 local terms energy: -193.678362 where: bonds (distance) C4'-P energy: -40.054 bonds (distance) P-C4' energy: -47.400 flat angles C4'-P-C4' energy: -32.940 flat angles P-C4'-P energy: -31.465 tors. eta vs tors. theta energy: -41.818 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. 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: -711.022109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.022109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.822109 (E_RNA) where: Base-Base interactions energy: -401.962 where: short stacking energy: -146.031 Base-Backbone interact. energy: 6.815 local terms energy: -191.674446 where: bonds (distance) C4'-P energy: -37.869 bonds (distance) P-C4' energy: -45.928 flat angles C4'-P-C4' energy: -34.473 flat angles P-C4'-P energy: -30.121 tors. eta vs tors. theta energy: -43.284 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 329 Temperature: 1.200000 Total energy: -707.362226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.362226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.162226 (E_RNA) where: Base-Base interactions energy: -392.163 where: short stacking energy: -147.613 Base-Backbone interact. energy: 5.287 local terms energy: -196.286049 where: bonds (distance) C4'-P energy: -39.085 bonds (distance) P-C4' energy: -47.943 flat angles C4'-P-C4' energy: -34.087 flat angles P-C4'-P energy: -32.063 tors. eta vs tors. theta energy: -43.108 Dist. restrs. and SS energy: -124.200 (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: 329 Temperature: 1.250000 Total energy: -708.972749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.972749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.772749 (E_RNA) where: Base-Base interactions energy: -389.110 where: short stacking energy: -152.831 Base-Backbone interact. energy: 3.213 local terms energy: -198.875541 where: bonds (distance) C4'-P energy: -38.356 bonds (distance) P-C4' energy: -46.340 flat angles C4'-P-C4' energy: -35.792 flat angles P-C4'-P energy: -34.182 tors. eta vs tors. theta energy: -44.206 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 329 Temperature: 1.300000 Total energy: -703.491071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.491071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.291071 (E_RNA) where: Base-Base interactions energy: -384.513 where: short stacking energy: -145.514 Base-Backbone interact. energy: 4.715 local terms energy: -199.493156 where: bonds (distance) C4'-P energy: -39.761 bonds (distance) P-C4' energy: -48.172 flat angles C4'-P-C4' energy: -34.558 flat angles P-C4'-P energy: -34.839 tors. eta vs tors. theta energy: -42.163 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 329 Temperature: 1.350000 Total energy: -708.693718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.693718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.493718 (E_RNA) where: Base-Base interactions energy: -391.774 where: short stacking energy: -153.097 Base-Backbone interact. energy: 5.218 local terms energy: -197.937996 where: bonds (distance) C4'-P energy: -38.253 bonds (distance) P-C4' energy: -47.682 flat angles C4'-P-C4' energy: -36.986 flat angles P-C4'-P energy: -31.989 tors. eta vs tors. theta energy: -43.028 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 330 Temperature: 0.900000 Total energy: -724.070635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.070635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.870635 (E_RNA) where: Base-Base interactions energy: -405.763 where: short stacking energy: -149.257 Base-Backbone interact. energy: 4.020 local terms energy: -198.128165 where: bonds (distance) C4'-P energy: -40.162 bonds (distance) P-C4' energy: -47.939 flat angles C4'-P-C4' energy: -36.362 flat angles P-C4'-P energy: -32.167 tors. eta vs tors. theta energy: -41.497 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 330 Temperature: 0.950000 Total energy: -722.167622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.167622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.967622 (E_RNA) where: Base-Base interactions energy: -405.027 where: short stacking energy: -148.981 Base-Backbone interact. energy: 4.915 local terms energy: -197.855231 where: bonds (distance) C4'-P energy: -39.119 bonds (distance) P-C4' energy: -47.928 flat angles C4'-P-C4' energy: -36.129 flat angles P-C4'-P energy: -33.292 tors. eta vs tors. theta energy: -41.387 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 330 Temperature: 1.000000 Total energy: -718.278100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.278100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.078100 (E_RNA) where: Base-Base interactions energy: -401.132 where: short stacking energy: -153.997 Base-Backbone interact. energy: 5.334 local terms energy: -198.280933 where: bonds (distance) C4'-P energy: -39.938 bonds (distance) P-C4' energy: -47.664 flat angles C4'-P-C4' energy: -35.971 flat angles P-C4'-P energy: -32.145 tors. eta vs tors. theta energy: -42.563 Dist. restrs. and SS energy: -124.200 (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: 1 ===================================== Write number: 330 Temperature: 1.050000 Total energy: -713.585686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.585686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.385686 (E_RNA) where: Base-Base interactions energy: -398.040 where: short stacking energy: -153.398 Base-Backbone interact. energy: 5.324 local terms energy: -196.669550 where: bonds (distance) C4'-P energy: -40.232 bonds (distance) P-C4' energy: -45.336 flat angles C4'-P-C4' energy: -34.663 flat angles P-C4'-P energy: -33.626 tors. eta vs tors. theta energy: -42.813 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 330 Temperature: 1.100000 Total energy: -718.626443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.626443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.426443 (E_RNA) where: Base-Base interactions energy: -400.115 where: short stacking energy: -147.255 Base-Backbone interact. energy: 4.579 local terms energy: -198.890605 where: bonds (distance) C4'-P energy: -39.885 bonds (distance) P-C4' energy: -47.481 flat angles C4'-P-C4' energy: -36.142 flat angles P-C4'-P energy: -34.049 tors. eta vs tors. theta energy: -41.335 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 330 Temperature: 1.150000 Total energy: -710.920923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.920923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.720923 (E_RNA) where: Base-Base interactions energy: -395.170 where: short stacking energy: -152.417 Base-Backbone interact. energy: 5.336 local terms energy: -196.886917 where: bonds (distance) C4'-P energy: -39.885 bonds (distance) P-C4' energy: -47.925 flat angles C4'-P-C4' energy: -36.052 flat angles P-C4'-P energy: -30.160 tors. eta vs tors. theta energy: -42.866 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 330 Temperature: 1.200000 Total energy: -709.238851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.238851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.038851 (E_RNA) where: Base-Base interactions energy: -394.584 where: short stacking energy: -153.200 Base-Backbone interact. energy: 5.291 local terms energy: -195.745387 where: bonds (distance) C4'-P energy: -38.580 bonds (distance) P-C4' energy: -47.710 flat angles C4'-P-C4' energy: -36.143 flat angles P-C4'-P energy: -32.878 tors. eta vs tors. theta energy: -40.434 Dist. restrs. and SS energy: -124.200 (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: 330 Temperature: 1.250000 Total energy: -702.439279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.439279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.239279 (E_RNA) where: Base-Base interactions energy: -389.477 where: short stacking energy: -146.026 Base-Backbone interact. energy: 5.449 local terms energy: -194.211289 where: bonds (distance) C4'-P energy: -40.054 bonds (distance) P-C4' energy: -46.033 flat angles C4'-P-C4' energy: -34.807 flat angles P-C4'-P energy: -32.395 tors. eta vs tors. theta energy: -40.922 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 330 Temperature: 1.300000 Total energy: -705.887025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.887025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.687025 (E_RNA) where: Base-Base interactions energy: -389.559 where: short stacking energy: -147.722 Base-Backbone interact. energy: 4.983 local terms energy: -197.111926 where: bonds (distance) C4'-P energy: -39.856 bonds (distance) P-C4' energy: -46.973 flat angles C4'-P-C4' energy: -35.539 flat angles P-C4'-P energy: -32.724 tors. eta vs tors. theta energy: -42.020 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 330 Temperature: 1.350000 Total energy: -704.854174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.854174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.654174 (E_RNA) where: Base-Base interactions energy: -390.389 where: short stacking energy: -149.845 Base-Backbone interact. energy: 4.067 local terms energy: -194.332194 where: bonds (distance) C4'-P energy: -39.495 bonds (distance) P-C4' energy: -46.614 flat angles C4'-P-C4' energy: -32.959 flat angles P-C4'-P energy: -33.194 tors. eta vs tors. theta energy: -42.070 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 331 Temperature: 0.900000 Total energy: -721.151734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.151734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.951734 (E_RNA) where: Base-Base interactions energy: -407.231 where: short stacking energy: -146.802 Base-Backbone interact. energy: 5.252 local terms energy: -194.972814 where: bonds (distance) C4'-P energy: -40.348 bonds (distance) P-C4' energy: -46.973 flat angles C4'-P-C4' energy: -34.060 flat angles P-C4'-P energy: -34.327 tors. eta vs tors. theta energy: -39.265 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 331 Temperature: 0.950000 Total energy: -715.233226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.233226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.033226 (E_RNA) where: Base-Base interactions energy: -398.238 where: short stacking energy: -154.790 Base-Backbone interact. energy: 5.018 local terms energy: -197.812358 where: bonds (distance) C4'-P energy: -39.947 bonds (distance) P-C4' energy: -46.096 flat angles C4'-P-C4' energy: -36.063 flat angles P-C4'-P energy: -32.891 tors. eta vs tors. theta energy: -42.815 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 331 Temperature: 1.000000 Total energy: -724.456832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.456832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.256832 (E_RNA) where: Base-Base interactions energy: -408.322 where: short stacking energy: -149.619 Base-Backbone interact. energy: 5.083 local terms energy: -197.017501 where: bonds (distance) C4'-P energy: -40.580 bonds (distance) P-C4' energy: -47.943 flat angles C4'-P-C4' energy: -34.711 flat angles P-C4'-P energy: -32.177 tors. eta vs tors. theta energy: -41.607 Dist. restrs. and SS energy: -124.200 (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: 4 ===================================== Write number: 331 Temperature: 1.050000 Total energy: -712.940729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.940729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.740729 (E_RNA) where: Base-Base interactions energy: -393.281 where: short stacking energy: -151.193 Base-Backbone interact. energy: 5.406 local terms energy: -200.865241 where: bonds (distance) C4'-P energy: -39.831 bonds (distance) P-C4' energy: -47.921 flat angles C4'-P-C4' energy: -36.232 flat angles P-C4'-P energy: -33.461 tors. eta vs tors. theta energy: -43.421 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 331 Temperature: 1.100000 Total energy: -707.360331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.360331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.160331 (E_RNA) where: Base-Base interactions energy: -391.870 where: short stacking energy: -150.774 Base-Backbone interact. energy: 5.008 local terms energy: -196.299067 where: bonds (distance) C4'-P energy: -39.930 bonds (distance) P-C4' energy: -47.167 flat angles C4'-P-C4' energy: -34.845 flat angles P-C4'-P energy: -31.666 tors. eta vs tors. theta energy: -42.691 Dist. restrs. and SS energy: -124.200 (S_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: 331 Temperature: 1.150000 Total energy: -712.883336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.883336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.683336 (E_RNA) where: Base-Base interactions energy: -395.913 where: short stacking energy: -151.480 Base-Backbone interact. energy: 5.442 local terms energy: -198.212315 where: bonds (distance) C4'-P energy: -39.583 bonds (distance) P-C4' energy: -47.689 flat angles C4'-P-C4' energy: -34.912 flat angles P-C4'-P energy: -30.965 tors. eta vs tors. theta energy: -45.063 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 331 Temperature: 1.200000 Total energy: -709.757951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.757951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.557951 (E_RNA) where: Base-Base interactions energy: -392.885 where: short stacking energy: -152.276 Base-Backbone interact. energy: 5.413 local terms energy: -198.085977 where: bonds (distance) C4'-P energy: -37.557 bonds (distance) P-C4' energy: -47.235 flat angles C4'-P-C4' energy: -35.777 flat angles P-C4'-P energy: -33.981 tors. eta vs tors. theta energy: -43.536 Dist. restrs. and SS energy: -124.200 (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: 10 ===================================== Write number: 331 Temperature: 1.250000 Total energy: -709.826330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.826330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.626330 (E_RNA) where: Base-Base interactions energy: -394.163 where: short stacking energy: -152.222 Base-Backbone interact. energy: 5.298 local terms energy: -196.761214 where: bonds (distance) C4'-P energy: -38.428 bonds (distance) P-C4' energy: -47.161 flat angles C4'-P-C4' energy: -36.354 flat angles P-C4'-P energy: -31.437 tors. eta vs tors. theta energy: -43.383 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 331 Temperature: 1.300000 Total energy: -703.615421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.615421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.415421 (E_RNA) where: Base-Base interactions energy: -386.953 where: short stacking energy: -145.858 Base-Backbone interact. energy: 5.451 local terms energy: -197.912990 where: bonds (distance) C4'-P energy: -39.521 bonds (distance) P-C4' energy: -47.939 flat angles C4'-P-C4' energy: -35.807 flat angles P-C4'-P energy: -31.451 tors. eta vs tors. theta energy: -43.195 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 331 Temperature: 1.350000 Total energy: -707.909344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.909344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.709344 (E_RNA) where: Base-Base interactions energy: -392.486 where: short stacking energy: -150.668 Base-Backbone interact. energy: 4.958 local terms energy: -196.181119 where: bonds (distance) C4'-P energy: -38.490 bonds (distance) P-C4' energy: -47.943 flat angles C4'-P-C4' energy: -34.718 flat angles P-C4'-P energy: -31.576 tors. eta vs tors. theta energy: -43.454 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 332 Temperature: 0.900000 Total energy: -717.343407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.343407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.143407 (E_RNA) where: Base-Base interactions energy: -395.831 where: short stacking energy: -154.978 Base-Backbone interact. energy: 3.620 local terms energy: -200.931859 where: bonds (distance) C4'-P energy: -39.637 bonds (distance) P-C4' energy: -47.256 flat angles C4'-P-C4' energy: -36.522 flat angles P-C4'-P energy: -34.443 tors. eta vs tors. theta energy: -43.074 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 332 Temperature: 0.950000 Total energy: -713.391528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.391528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.191528 (E_RNA) where: Base-Base interactions energy: -396.365 where: short stacking energy: -153.873 Base-Backbone interact. energy: 5.300 local terms energy: -198.126364 where: bonds (distance) C4'-P energy: -40.232 bonds (distance) P-C4' energy: -47.664 flat angles C4'-P-C4' energy: -35.739 flat angles P-C4'-P energy: -32.068 tors. eta vs tors. theta energy: -42.424 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 332 Temperature: 1.000000 Total energy: -716.680363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.680363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.480363 (E_RNA) where: Base-Base interactions energy: -404.396 where: short stacking energy: -149.605 Base-Backbone interact. energy: 5.171 local terms energy: -193.255802 where: bonds (distance) C4'-P energy: -40.001 bonds (distance) P-C4' energy: -47.397 flat angles C4'-P-C4' energy: -33.377 flat angles P-C4'-P energy: -32.220 tors. eta vs tors. theta energy: -40.262 Dist. restrs. and SS energy: -124.200 (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: 9 ===================================== Write number: 332 Temperature: 1.050000 Total energy: -718.261212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.261212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.061212 (E_RNA) where: Base-Base interactions energy: -403.348 where: short stacking energy: -147.540 Base-Backbone interact. energy: 5.329 local terms energy: -196.042980 where: bonds (distance) C4'-P energy: -39.868 bonds (distance) P-C4' energy: -47.231 flat angles C4'-P-C4' energy: -36.292 flat angles P-C4'-P energy: -31.975 tors. eta vs tors. theta energy: -40.677 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 332 Temperature: 1.100000 Total energy: -715.673183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.673183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.473183 (E_RNA) where: Base-Base interactions energy: -399.224 where: short stacking energy: -150.386 Base-Backbone interact. energy: 5.458 local terms energy: -197.706409 where: bonds (distance) C4'-P energy: -38.804 bonds (distance) P-C4' energy: -46.881 flat angles C4'-P-C4' energy: -36.463 flat angles P-C4'-P energy: -31.761 tors. eta vs tors. theta energy: -43.796 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 332 Temperature: 1.150000 Total energy: -707.276342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.276342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.076342 (E_RNA) where: Base-Base interactions energy: -391.609 where: short stacking energy: -151.273 Base-Backbone interact. energy: 4.987 local terms energy: -196.453791 where: bonds (distance) C4'-P energy: -39.325 bonds (distance) P-C4' energy: -47.496 flat angles C4'-P-C4' energy: -35.482 flat angles P-C4'-P energy: -32.572 tors. eta vs tors. theta energy: -41.579 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 332 Temperature: 1.200000 Total energy: -710.577372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.577372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.377372 (E_RNA) where: Base-Base interactions energy: -392.563 where: short stacking energy: -149.717 Base-Backbone interact. energy: 5.361 local terms energy: -199.175258 where: bonds (distance) C4'-P energy: -38.100 bonds (distance) P-C4' energy: -48.172 flat angles C4'-P-C4' energy: -36.339 flat angles P-C4'-P energy: -34.294 tors. eta vs tors. theta energy: -42.270 Dist. restrs. and SS energy: -124.200 (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: 5 ===================================== Write number: 332 Temperature: 1.250000 Total energy: -707.986300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.986300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.786300 (E_RNA) where: Base-Base interactions energy: -394.457 where: short stacking energy: -152.937 Base-Backbone interact. energy: 5.294 local terms energy: -194.623188 where: bonds (distance) C4'-P energy: -37.761 bonds (distance) P-C4' energy: -46.102 flat angles C4'-P-C4' energy: -36.285 flat angles P-C4'-P energy: -31.309 tors. eta vs tors. theta energy: -43.166 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 332 Temperature: 1.300000 Total energy: -706.939330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.939330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.739330 (E_RNA) where: Base-Base interactions energy: -392.876 where: short stacking energy: -150.794 Base-Backbone interact. energy: 5.455 local terms energy: -195.317971 where: bonds (distance) C4'-P energy: -37.521 bonds (distance) P-C4' energy: -45.627 flat angles C4'-P-C4' energy: -34.739 flat angles P-C4'-P energy: -33.193 tors. eta vs tors. theta energy: -44.237 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 332 Temperature: 1.350000 Total energy: -701.662199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.662199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.462199 (E_RNA) where: Base-Base interactions energy: -391.052 where: short stacking energy: -150.636 Base-Backbone interact. energy: 5.780 local terms energy: -192.190121 where: bonds (distance) C4'-P energy: -38.225 bonds (distance) P-C4' energy: -45.781 flat angles C4'-P-C4' energy: -33.994 flat angles P-C4'-P energy: -33.459 tors. eta vs tors. theta energy: -40.732 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 333 Temperature: 0.900000 Total energy: -718.964318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.964318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.764318 (E_RNA) where: Base-Base interactions energy: -398.346 where: short stacking energy: -154.627 Base-Backbone interact. energy: 5.307 local terms energy: -201.725587 where: bonds (distance) C4'-P energy: -40.240 bonds (distance) P-C4' energy: -47.685 flat angles C4'-P-C4' energy: -35.937 flat angles P-C4'-P energy: -34.884 tors. eta vs tors. theta energy: -42.979 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 333 Temperature: 0.950000 Total energy: -711.881721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.881721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.681721 (E_RNA) where: Base-Base interactions energy: -395.254 where: short stacking energy: -148.910 Base-Backbone interact. energy: 5.208 local terms energy: -197.635377 where: bonds (distance) C4'-P energy: -39.222 bonds (distance) P-C4' energy: -47.717 flat angles C4'-P-C4' energy: -34.533 flat angles P-C4'-P energy: -34.173 tors. eta vs tors. theta energy: -41.990 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 333 Temperature: 1.000000 Total energy: -716.191646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.191646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.991646 (E_RNA) where: Base-Base interactions energy: -399.208 where: short stacking energy: -152.554 Base-Backbone interact. energy: 4.520 local terms energy: -197.303502 where: bonds (distance) C4'-P energy: -39.707 bonds (distance) P-C4' energy: -47.452 flat angles C4'-P-C4' energy: -36.283 flat angles P-C4'-P energy: -30.593 tors. eta vs tors. theta energy: -43.268 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 333 Temperature: 1.050000 Total energy: -714.942841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.942841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.742841 (E_RNA) where: Base-Base interactions energy: -398.582 where: short stacking energy: -146.807 Base-Backbone interact. energy: 5.303 local terms energy: -197.463591 where: bonds (distance) C4'-P energy: -38.883 bonds (distance) P-C4' energy: -46.357 flat angles C4'-P-C4' energy: -36.817 flat angles P-C4'-P energy: -32.378 tors. eta vs tors. theta energy: -43.029 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 333 Temperature: 1.100000 Total energy: -717.215199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.215199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.015199 (E_RNA) where: Base-Base interactions energy: -397.568 where: short stacking energy: -154.889 Base-Backbone interact. energy: 4.485 local terms energy: -199.932091 where: bonds (distance) C4'-P energy: -38.063 bonds (distance) P-C4' energy: -47.492 flat angles C4'-P-C4' energy: -36.273 flat angles P-C4'-P energy: -34.865 tors. eta vs tors. theta energy: -43.239 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. 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: -710.505153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.505153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.305153 (E_RNA) where: Base-Base interactions energy: -398.265 where: short stacking energy: -144.844 Base-Backbone interact. energy: 4.918 local terms energy: -192.958449 where: bonds (distance) C4'-P energy: -38.093 bonds (distance) P-C4' energy: -46.189 flat angles C4'-P-C4' energy: -34.393 flat angles P-C4'-P energy: -31.646 tors. eta vs tors. theta energy: -42.638 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 333 Temperature: 1.200000 Total energy: -707.071880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.071880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.871880 (E_RNA) where: Base-Base interactions energy: -392.734 where: short stacking energy: -145.085 Base-Backbone interact. energy: 5.441 local terms energy: -195.578699 where: bonds (distance) C4'-P energy: -37.765 bonds (distance) P-C4' energy: -46.741 flat angles C4'-P-C4' energy: -33.967 flat angles P-C4'-P energy: -33.081 tors. eta vs tors. theta energy: -44.025 Dist. restrs. and SS energy: -124.200 (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: 333 Temperature: 1.250000 Total energy: -705.407868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.407868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.207868 (E_RNA) where: Base-Base interactions energy: -389.459 where: short stacking energy: -145.005 Base-Backbone interact. energy: 5.273 local terms energy: -197.021029 where: bonds (distance) C4'-P energy: -40.348 bonds (distance) P-C4' energy: -48.179 flat angles C4'-P-C4' energy: -34.895 flat angles P-C4'-P energy: -34.060 tors. eta vs tors. theta energy: -39.539 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 333 Temperature: 1.300000 Total energy: -695.369749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.369749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.169749 (E_RNA) where: Base-Base interactions energy: -380.827 where: short stacking energy: -138.787 Base-Backbone interact. energy: 5.332 local terms energy: -195.675270 where: bonds (distance) C4'-P energy: -39.930 bonds (distance) P-C4' energy: -47.925 flat angles C4'-P-C4' energy: -34.671 flat angles P-C4'-P energy: -34.087 tors. eta vs tors. theta energy: -39.062 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 333 Temperature: 1.350000 Total energy: -710.117617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.117617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.917617 (E_RNA) where: Base-Base interactions energy: -394.561 where: short stacking energy: -143.400 Base-Backbone interact. energy: 5.363 local terms energy: -196.719639 where: bonds (distance) C4'-P energy: -38.464 bonds (distance) P-C4' energy: -47.496 flat angles C4'-P-C4' energy: -33.834 flat angles P-C4'-P energy: -34.257 tors. eta vs tors. theta energy: -42.669 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 334 Temperature: 0.900000 Total energy: -714.602349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.602349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.402349 (E_RNA) where: Base-Base interactions energy: -396.060 where: short stacking energy: -146.964 Base-Backbone interact. energy: 5.217 local terms energy: -199.559213 where: bonds (distance) C4'-P energy: -40.133 bonds (distance) P-C4' energy: -47.400 flat angles C4'-P-C4' energy: -35.108 flat angles P-C4'-P energy: -32.399 tors. eta vs tors. theta energy: -44.520 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 334 Temperature: 0.950000 Total energy: -715.560236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.560236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.360236 (E_RNA) where: Base-Base interactions energy: -399.397 where: short stacking energy: -154.775 Base-Backbone interact. energy: 5.317 local terms energy: -197.280573 where: bonds (distance) C4'-P energy: -40.116 bonds (distance) P-C4' energy: -45.670 flat angles C4'-P-C4' energy: -36.300 flat angles P-C4'-P energy: -32.559 tors. eta vs tors. theta energy: -42.636 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 334 Temperature: 1.000000 Total energy: -717.002435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.002435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.802435 (E_RNA) where: Base-Base interactions energy: -400.268 where: short stacking energy: -149.032 Base-Backbone interact. energy: 5.434 local terms energy: -197.968732 where: bonds (distance) C4'-P energy: -39.545 bonds (distance) P-C4' energy: -47.946 flat angles C4'-P-C4' energy: -35.147 flat angles P-C4'-P energy: -32.405 tors. eta vs tors. theta energy: -42.926 Dist. restrs. and SS energy: -124.200 (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: 6 ===================================== Write number: 334 Temperature: 1.050000 Total energy: -711.340124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.340124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.140124 (E_RNA) where: Base-Base interactions energy: -397.213 where: short stacking energy: -148.300 Base-Backbone interact. energy: 4.691 local terms energy: -194.617383 where: bonds (distance) C4'-P energy: -38.668 bonds (distance) P-C4' energy: -46.410 flat angles C4'-P-C4' energy: -36.298 flat angles P-C4'-P energy: -31.178 tors. eta vs tors. theta energy: -42.065 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 334 Temperature: 1.100000 Total energy: -715.242134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.242134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.042134 (E_RNA) where: Base-Base interactions energy: -398.773 where: short stacking energy: -143.816 Base-Backbone interact. energy: 5.279 local terms energy: -197.548890 where: bonds (distance) C4'-P energy: -38.200 bonds (distance) P-C4' energy: -47.428 flat angles C4'-P-C4' energy: -37.023 flat angles P-C4'-P energy: -33.556 tors. eta vs tors. theta energy: -41.342 Dist. restrs. and SS energy: -124.200 (S_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: 334 Temperature: 1.150000 Total energy: -709.211012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.211012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.011012 (E_RNA) where: Base-Base interactions energy: -393.960 where: short stacking energy: -149.472 Base-Backbone interact. energy: 5.801 local terms energy: -196.851719 where: bonds (distance) C4'-P energy: -39.637 bonds (distance) P-C4' energy: -47.474 flat angles C4'-P-C4' energy: -35.812 flat angles P-C4'-P energy: -33.577 tors. eta vs tors. theta energy: -40.352 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 334 Temperature: 1.200000 Total energy: -709.372160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.372160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.172160 (E_RNA) where: Base-Base interactions energy: -390.637 where: short stacking energy: -152.649 Base-Backbone interact. energy: 6.138 local terms energy: -200.672989 where: bonds (distance) C4'-P energy: -40.133 bonds (distance) P-C4' energy: -47.707 flat angles C4'-P-C4' energy: -36.358 flat angles P-C4'-P energy: -33.979 tors. eta vs tors. theta energy: -42.496 Dist. restrs. and SS energy: -124.200 (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: 334 Temperature: 1.250000 Total energy: -708.069404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.069404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.869404 (E_RNA) where: Base-Base interactions energy: -393.008 where: short stacking energy: -151.742 Base-Backbone interact. energy: 5.442 local terms energy: -196.303478 where: bonds (distance) C4'-P energy: -38.333 bonds (distance) P-C4' energy: -47.452 flat angles C4'-P-C4' energy: -35.682 flat angles P-C4'-P energy: -30.259 tors. eta vs tors. theta energy: -44.578 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 334 Temperature: 1.300000 Total energy: -702.228441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.228441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.028441 (E_RNA) where: Base-Base interactions energy: -391.391 where: short stacking energy: -143.866 Base-Backbone interact. energy: 5.314 local terms energy: -191.951913 where: bonds (distance) C4'-P energy: -39.317 bonds (distance) P-C4' energy: -46.713 flat angles C4'-P-C4' energy: -32.447 flat angles P-C4'-P energy: -33.470 tors. eta vs tors. theta energy: -40.005 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 334 Temperature: 1.350000 Total energy: -693.277418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.277418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.077418 (E_RNA) where: Base-Base interactions energy: -382.995 where: short stacking energy: -140.306 Base-Backbone interact. energy: 6.453 local terms energy: -192.535539 where: bonds (distance) C4'-P energy: -36.713 bonds (distance) P-C4' energy: -46.572 flat angles C4'-P-C4' energy: -36.161 flat angles P-C4'-P energy: -33.052 tors. eta vs tors. theta energy: -40.038 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 335 Temperature: 0.900000 Total energy: -713.240758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.240758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.040758 (E_RNA) where: Base-Base interactions energy: -397.462 where: short stacking energy: -154.059 Base-Backbone interact. energy: 5.455 local terms energy: -197.033917 where: bonds (distance) C4'-P energy: -40.063 bonds (distance) P-C4' energy: -46.382 flat angles C4'-P-C4' energy: -35.368 flat angles P-C4'-P energy: -31.027 tors. eta vs tors. theta energy: -44.195 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 335 Temperature: 0.950000 Total energy: -717.475899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.475899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.275899 (E_RNA) where: Base-Base interactions energy: -400.201 where: short stacking energy: -147.533 Base-Backbone interact. energy: 5.403 local terms energy: -198.478761 where: bonds (distance) C4'-P energy: -40.046 bonds (distance) P-C4' energy: -46.625 flat angles C4'-P-C4' energy: -36.054 flat angles P-C4'-P energy: -33.118 tors. eta vs tors. theta energy: -42.637 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 335 Temperature: 1.000000 Total energy: -715.711553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.711553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.511553 (E_RNA) where: Base-Base interactions energy: -403.325 where: short stacking energy: -157.558 Base-Backbone interact. energy: 5.428 local terms energy: -193.614448 where: bonds (distance) C4'-P energy: -38.572 bonds (distance) P-C4' energy: -47.657 flat angles C4'-P-C4' energy: -32.911 flat angles P-C4'-P energy: -31.922 tors. eta vs tors. theta energy: -42.552 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 335 Temperature: 1.050000 Total energy: -715.326161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.326161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.126161 (E_RNA) where: Base-Base interactions energy: -399.377 where: short stacking energy: -147.985 Base-Backbone interact. energy: 4.825 local terms energy: -196.574163 where: bonds (distance) C4'-P energy: -38.456 bonds (distance) P-C4' energy: -46.129 flat angles C4'-P-C4' energy: -35.867 flat angles P-C4'-P energy: -33.905 tors. eta vs tors. theta energy: -42.218 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 335 Temperature: 1.100000 Total energy: -709.827431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.827431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.627431 (E_RNA) where: Base-Base interactions energy: -395.742 where: short stacking energy: -141.146 Base-Backbone interact. energy: 4.863 local terms energy: -194.747952 where: bonds (distance) C4'-P energy: -39.209 bonds (distance) P-C4' energy: -47.474 flat angles C4'-P-C4' energy: -30.770 flat angles P-C4'-P energy: -33.754 tors. eta vs tors. theta energy: -43.541 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 335 Temperature: 1.150000 Total energy: -713.723256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.723256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.523256 (E_RNA) where: Base-Base interactions energy: -396.846 where: short stacking energy: -153.922 Base-Backbone interact. energy: 5.324 local terms energy: -198.001122 where: bonds (distance) C4'-P energy: -39.160 bonds (distance) P-C4' energy: -48.182 flat angles C4'-P-C4' energy: -35.166 flat angles P-C4'-P energy: -32.646 tors. eta vs tors. theta energy: -42.847 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 335 Temperature: 1.200000 Total energy: -708.861448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.861448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.661448 (E_RNA) where: Base-Base interactions energy: -395.383 where: short stacking energy: -152.730 Base-Backbone interact. energy: 5.623 local terms energy: -194.900796 where: bonds (distance) C4'-P energy: -38.502 bonds (distance) P-C4' energy: -47.939 flat angles C4'-P-C4' energy: -35.245 flat angles P-C4'-P energy: -31.053 tors. eta vs tors. theta energy: -42.162 Dist. restrs. and SS energy: -124.200 (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: 335 Temperature: 1.250000 Total energy: -700.849043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.849043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.649043 (E_RNA) where: Base-Base interactions energy: -384.332 where: short stacking energy: -147.324 Base-Backbone interact. energy: 5.449 local terms energy: -197.765886 where: bonds (distance) C4'-P energy: -38.899 bonds (distance) P-C4' energy: -45.899 flat angles C4'-P-C4' energy: -35.539 flat angles P-C4'-P energy: -31.983 tors. eta vs tors. theta energy: -45.446 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 335 Temperature: 1.300000 Total energy: -697.323811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.323811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.123811 (E_RNA) where: Base-Base interactions energy: -384.016 where: short stacking energy: -147.899 Base-Backbone interact. energy: 5.443 local terms energy: -194.550590 where: bonds (distance) C4'-P energy: -40.340 bonds (distance) P-C4' energy: -46.605 flat angles C4'-P-C4' energy: -36.286 flat angles P-C4'-P energy: -31.892 tors. eta vs tors. theta energy: -39.427 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 335 Temperature: 1.350000 Total energy: -703.754892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.754892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.554892 (E_RNA) where: Base-Base interactions energy: -391.450 where: short stacking energy: -144.877 Base-Backbone interact. energy: 5.338 local terms energy: -193.442230 where: bonds (distance) C4'-P energy: -38.233 bonds (distance) P-C4' energy: -47.685 flat angles C4'-P-C4' energy: -36.672 flat angles P-C4'-P energy: -28.278 tors. eta vs tors. theta energy: -42.575 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 336 Temperature: 0.900000 Total energy: -715.193308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.193308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.993308 (E_RNA) where: Base-Base interactions energy: -399.044 where: short stacking energy: -153.215 Base-Backbone interact. energy: 6.522 local terms energy: -198.471560 where: bonds (distance) C4'-P energy: -38.817 bonds (distance) P-C4' energy: -46.645 flat angles C4'-P-C4' energy: -36.836 flat angles P-C4'-P energy: -33.074 tors. eta vs tors. theta energy: -43.099 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 336 Temperature: 0.950000 Total energy: -713.300324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.300324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.100324 (E_RNA) where: Base-Base interactions energy: -397.883 where: short stacking energy: -147.591 Base-Backbone interact. energy: 4.804 local terms energy: -196.021526 where: bonds (distance) C4'-P energy: -39.289 bonds (distance) P-C4' energy: -47.921 flat angles C4'-P-C4' energy: -35.774 flat angles P-C4'-P energy: -28.251 tors. eta vs tors. theta energy: -44.786 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 336 Temperature: 1.000000 Total energy: -714.549422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.549422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.349422 (E_RNA) where: Base-Base interactions energy: -396.370 where: short stacking energy: -149.449 Base-Backbone interact. energy: 4.752 local terms energy: -198.732126 where: bonds (distance) C4'-P energy: -40.046 bonds (distance) P-C4' energy: -46.639 flat angles C4'-P-C4' energy: -36.356 flat angles P-C4'-P energy: -30.990 tors. eta vs tors. theta energy: -44.701 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 336 Temperature: 1.050000 Total energy: -717.057109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.057109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.857109 (E_RNA) where: Base-Base interactions energy: -397.943 where: short stacking energy: -153.305 Base-Backbone interact. energy: 4.606 local terms energy: -199.520003 where: bonds (distance) C4'-P energy: -39.483 bonds (distance) P-C4' energy: -47.707 flat angles C4'-P-C4' energy: -35.686 flat angles P-C4'-P energy: -33.740 tors. eta vs tors. theta energy: -42.904 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 336 Temperature: 1.100000 Total energy: -708.056034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.056034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.856034 (E_RNA) where: Base-Base interactions energy: -391.041 where: short stacking energy: -149.107 Base-Backbone interact. energy: 5.180 local terms energy: -197.994836 where: bonds (distance) C4'-P energy: -39.645 bonds (distance) P-C4' energy: -46.579 flat angles C4'-P-C4' energy: -34.819 flat angles P-C4'-P energy: -34.245 tors. eta vs tors. theta energy: -42.707 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 336 Temperature: 1.150000 Total energy: -711.040071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.040071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.840071 (E_RNA) where: Base-Base interactions energy: -395.510 where: short stacking energy: -153.242 Base-Backbone interact. energy: 5.710 local terms energy: -197.040014 where: bonds (distance) C4'-P energy: -40.356 bonds (distance) P-C4' energy: -48.176 flat angles C4'-P-C4' energy: -34.535 flat angles P-C4'-P energy: -32.157 tors. eta vs tors. theta energy: -41.816 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 336 Temperature: 1.200000 Total energy: -708.698532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.698532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.498532 (E_RNA) where: Base-Base interactions energy: -394.898 where: short stacking energy: -145.654 Base-Backbone interact. energy: 5.389 local terms energy: -194.990299 where: bonds (distance) C4'-P energy: -39.289 bonds (distance) P-C4' energy: -47.428 flat angles C4'-P-C4' energy: -36.283 flat angles P-C4'-P energy: -30.174 tors. eta vs tors. theta energy: -41.817 Dist. restrs. and SS energy: -124.200 (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: 9 ===================================== Write number: 336 Temperature: 1.250000 Total energy: -705.971611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.971611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.771611 (E_RNA) where: Base-Base interactions energy: -395.640 where: short stacking energy: -143.878 Base-Backbone interact. energy: 5.472 local terms energy: -191.603930 where: bonds (distance) C4'-P energy: -40.216 bonds (distance) P-C4' energy: -46.576 flat angles C4'-P-C4' energy: -34.346 flat angles P-C4'-P energy: -32.095 tors. eta vs tors. theta energy: -38.371 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 336 Temperature: 1.300000 Total energy: -704.449450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.449450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.249450 (E_RNA) where: Base-Base interactions energy: -390.768 where: short stacking energy: -148.257 Base-Backbone interact. energy: 5.321 local terms energy: -194.802487 where: bonds (distance) C4'-P energy: -39.718 bonds (distance) P-C4' energy: -47.943 flat angles C4'-P-C4' energy: -35.164 flat angles P-C4'-P energy: -31.187 tors. eta vs tors. theta energy: -40.790 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 336 Temperature: 1.350000 Total energy: -700.000752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.000752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.800752 (E_RNA) where: Base-Base interactions energy: -389.807 where: short stacking energy: -145.134 Base-Backbone interact. energy: 5.338 local terms energy: -191.331712 where: bonds (distance) C4'-P energy: -35.865 bonds (distance) P-C4' energy: -48.176 flat angles C4'-P-C4' energy: -34.284 flat angles P-C4'-P energy: -31.328 tors. eta vs tors. theta energy: -41.679 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 337 Temperature: 0.900000 Total energy: -713.908757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.908757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.708757 (E_RNA) where: Base-Base interactions energy: -402.447 where: short stacking energy: -148.663 Base-Backbone interact. energy: 5.250 local terms energy: -192.512319 where: bonds (distance) C4'-P energy: -39.193 bonds (distance) P-C4' energy: -45.832 flat angles C4'-P-C4' energy: -33.392 flat angles P-C4'-P energy: -32.419 tors. eta vs tors. theta energy: -41.677 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 337 Temperature: 0.950000 Total energy: -716.873505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.873505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.673505 (E_RNA) where: Base-Base interactions energy: -400.143 where: short stacking energy: -153.747 Base-Backbone interact. energy: 3.737 local terms energy: -196.267522 where: bonds (distance) C4'-P energy: -39.395 bonds (distance) P-C4' energy: -47.005 flat angles C4'-P-C4' energy: -34.265 flat angles P-C4'-P energy: -32.351 tors. eta vs tors. theta energy: -43.251 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 337 Temperature: 1.000000 Total energy: -716.930722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.930722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.730722 (E_RNA) where: Base-Base interactions energy: -399.843 where: short stacking energy: -151.603 Base-Backbone interact. energy: 5.433 local terms energy: -198.320892 where: bonds (distance) C4'-P energy: -39.947 bonds (distance) P-C4' energy: -48.182 flat angles C4'-P-C4' energy: -36.745 flat angles P-C4'-P energy: -30.361 tors. eta vs tors. theta energy: -43.087 Dist. restrs. and SS energy: -124.200 (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: 6 ===================================== Write number: 337 Temperature: 1.050000 Total energy: -713.392309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.392309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.192309 (E_RNA) where: Base-Base interactions energy: -399.693 where: short stacking energy: -149.964 Base-Backbone interact. energy: 5.376 local terms energy: -194.875205 where: bonds (distance) C4'-P energy: -38.800 bonds (distance) P-C4' energy: -47.946 flat angles C4'-P-C4' energy: -35.564 flat angles P-C4'-P energy: -31.116 tors. eta vs tors. theta energy: -41.449 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 337 Temperature: 1.100000 Total energy: -712.140585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.140585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.940585 (E_RNA) where: Base-Base interactions energy: -395.574 where: short stacking energy: -154.049 Base-Backbone interact. energy: 5.374 local terms energy: -197.740915 where: bonds (distance) C4'-P energy: -39.972 bonds (distance) P-C4' energy: -47.946 flat angles C4'-P-C4' energy: -34.414 flat angles P-C4'-P energy: -33.448 tors. eta vs tors. theta energy: -41.962 Dist. restrs. and SS energy: -124.200 (S_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: 337 Temperature: 1.150000 Total energy: -716.139201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.139201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.939201 (E_RNA) where: Base-Base interactions energy: -401.414 where: short stacking energy: -149.574 Base-Backbone interact. energy: 5.423 local terms energy: -195.948363 where: bonds (distance) C4'-P energy: -38.697 bonds (distance) P-C4' energy: -46.636 flat angles C4'-P-C4' energy: -32.915 flat angles P-C4'-P energy: -32.979 tors. eta vs tors. theta energy: -44.722 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 337 Temperature: 1.200000 Total energy: -702.616000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.616000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.416000 (E_RNA) where: Base-Base interactions energy: -389.608 where: short stacking energy: -151.655 Base-Backbone interact. energy: 4.861 local terms energy: -193.668612 where: bonds (distance) C4'-P energy: -35.728 bonds (distance) P-C4' energy: -47.216 flat angles C4'-P-C4' energy: -36.268 flat angles P-C4'-P energy: -32.933 tors. eta vs tors. theta energy: -41.524 Dist. restrs. and SS energy: -124.200 (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: 5 ===================================== Write number: 337 Temperature: 1.250000 Total energy: -711.809114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.809114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.609114 (E_RNA) where: Base-Base interactions energy: -396.265 where: short stacking energy: -149.012 Base-Backbone interact. energy: 5.656 local terms energy: -196.999873 where: bonds (distance) C4'-P energy: -40.232 bonds (distance) P-C4' energy: -45.667 flat angles C4'-P-C4' energy: -35.666 flat angles P-C4'-P energy: -32.240 tors. eta vs tors. theta energy: -43.195 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 337 Temperature: 1.300000 Total energy: -703.956350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.956350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.756350 (E_RNA) where: Base-Base interactions energy: -387.766 where: short stacking energy: -144.138 Base-Backbone interact. energy: 5.411 local terms energy: -197.400863 where: bonds (distance) C4'-P energy: -39.876 bonds (distance) P-C4' energy: -46.765 flat angles C4'-P-C4' energy: -35.317 flat angles P-C4'-P energy: -33.730 tors. eta vs tors. theta energy: -41.712 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 337 Temperature: 1.350000 Total energy: -700.335662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.335662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.135662 (E_RNA) where: Base-Base interactions energy: -389.046 where: short stacking energy: -148.676 Base-Backbone interact. energy: 4.914 local terms energy: -192.002966 where: bonds (distance) C4'-P energy: -37.309 bonds (distance) P-C4' energy: -47.164 flat angles C4'-P-C4' energy: -33.804 flat angles P-C4'-P energy: -32.330 tors. eta vs tors. theta energy: -41.397 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 338 Temperature: 0.900000 Total energy: -714.355493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.355493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.155493 (E_RNA) where: Base-Base interactions energy: -395.191 where: short stacking energy: -151.152 Base-Backbone interact. energy: 5.311 local terms energy: -200.275046 where: bonds (distance) C4'-P energy: -40.224 bonds (distance) P-C4' energy: -47.950 flat angles C4'-P-C4' energy: -36.082 flat angles P-C4'-P energy: -32.756 tors. eta vs tors. theta energy: -43.264 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 338 Temperature: 0.950000 Total energy: -716.604118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.604118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.404118 (E_RNA) where: Base-Base interactions energy: -398.655 where: short stacking energy: -153.653 Base-Backbone interact. energy: 5.356 local terms energy: -199.105239 where: bonds (distance) C4'-P energy: -38.899 bonds (distance) P-C4' energy: -47.921 flat angles C4'-P-C4' energy: -35.343 flat angles P-C4'-P energy: -34.429 tors. eta vs tors. theta energy: -42.512 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 338 Temperature: 1.000000 Total energy: -714.521645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.521645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.321645 (E_RNA) where: Base-Base interactions energy: -398.484 where: short stacking energy: -148.492 Base-Backbone interact. energy: 5.358 local terms energy: -197.195572 where: bonds (distance) C4'-P energy: -40.464 bonds (distance) P-C4' energy: -47.685 flat angles C4'-P-C4' energy: -31.946 flat angles P-C4'-P energy: -35.122 tors. eta vs tors. theta energy: -41.978 Dist. restrs. and SS energy: -124.200 (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: 4 ===================================== Write number: 338 Temperature: 1.050000 Total energy: -712.123314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.123314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.923314 (E_RNA) where: Base-Base interactions energy: -398.076 where: short stacking energy: -150.426 Base-Backbone interact. energy: 5.054 local terms energy: -194.901605 where: bonds (distance) C4'-P energy: -37.880 bonds (distance) P-C4' energy: -47.231 flat angles C4'-P-C4' energy: -35.240 flat angles P-C4'-P energy: -30.701 tors. eta vs tors. theta energy: -43.849 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 338 Temperature: 1.100000 Total energy: -714.814334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.814334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.614334 (E_RNA) where: Base-Base interactions energy: -397.630 where: short stacking energy: -155.931 Base-Backbone interact. energy: 5.354 local terms energy: -198.338003 where: bonds (distance) C4'-P energy: -39.201 bonds (distance) P-C4' energy: -47.259 flat angles C4'-P-C4' energy: -37.028 flat angles P-C4'-P energy: -32.077 tors. eta vs tors. theta energy: -42.772 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. 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: -710.753987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.753987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.553987 (E_RNA) where: Base-Base interactions energy: -396.030 where: short stacking energy: -148.583 Base-Backbone interact. energy: 5.429 local terms energy: -195.953061 where: bonds (distance) C4'-P energy: -39.363 bonds (distance) P-C4' energy: -47.717 flat angles C4'-P-C4' energy: -34.519 flat angles P-C4'-P energy: -29.367 tors. eta vs tors. theta energy: -44.988 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 338 Temperature: 1.200000 Total energy: -703.570449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.570449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.370449 (E_RNA) where: Base-Base interactions energy: -389.749 where: short stacking energy: -151.175 Base-Backbone interact. energy: 5.323 local terms energy: -194.944436 where: bonds (distance) C4'-P energy: -39.387 bonds (distance) P-C4' energy: -47.682 flat angles C4'-P-C4' energy: -34.800 flat angles P-C4'-P energy: -30.739 tors. eta vs tors. theta energy: -42.336 Dist. restrs. and SS energy: -124.200 (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: 5 ===================================== Write number: 338 Temperature: 1.250000 Total energy: -704.723215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.723215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.523215 (E_RNA) where: Base-Base interactions energy: -389.716 where: short stacking energy: -150.222 Base-Backbone interact. energy: 4.876 local terms energy: -195.683178 where: bonds (distance) C4'-P energy: -38.464 bonds (distance) P-C4' energy: -46.639 flat angles C4'-P-C4' energy: -34.733 flat angles P-C4'-P energy: -34.375 tors. eta vs tors. theta energy: -41.472 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 338 Temperature: 1.300000 Total energy: -706.240534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.240534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.040534 (E_RNA) where: Base-Base interactions energy: -388.488 where: short stacking energy: -151.139 Base-Backbone interact. energy: 4.533 local terms energy: -198.085099 where: bonds (distance) C4'-P energy: -40.224 bonds (distance) P-C4' energy: -47.943 flat angles C4'-P-C4' energy: -33.567 flat angles P-C4'-P energy: -33.556 tors. eta vs tors. theta energy: -42.795 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 338 Temperature: 1.350000 Total energy: -713.201858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.201858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.001858 (E_RNA) where: Base-Base interactions energy: -394.625 where: short stacking energy: -152.064 Base-Backbone interact. energy: 4.354 local terms energy: -198.730669 where: bonds (distance) C4'-P energy: -38.908 bonds (distance) P-C4' energy: -47.002 flat angles C4'-P-C4' energy: -35.880 flat angles P-C4'-P energy: -33.377 tors. eta vs tors. theta energy: -43.564 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 339 Temperature: 0.900000 Total energy: -718.406004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.406004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.206004 (E_RNA) where: Base-Base interactions energy: -401.884 where: short stacking energy: -149.594 Base-Backbone interact. energy: 5.331 local terms energy: -197.653224 where: bonds (distance) C4'-P energy: -38.850 bonds (distance) P-C4' energy: -47.939 flat angles C4'-P-C4' energy: -36.447 flat angles P-C4'-P energy: -33.256 tors. eta vs tors. theta energy: -41.161 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 339 Temperature: 0.950000 Total energy: -710.303256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.303256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.103256 (E_RNA) where: Base-Base interactions energy: -395.998 where: short stacking energy: -147.989 Base-Backbone interact. energy: 5.728 local terms energy: -195.833420 where: bonds (distance) C4'-P energy: -40.124 bonds (distance) P-C4' energy: -47.918 flat angles C4'-P-C4' energy: -35.630 flat angles P-C4'-P energy: -30.630 tors. eta vs tors. theta energy: -41.531 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 339 Temperature: 1.000000 Total energy: -712.836470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.836470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.636470 (E_RNA) where: Base-Base interactions energy: -396.422 where: short stacking energy: -150.062 Base-Backbone interact. energy: 4.678 local terms energy: -196.892286 where: bonds (distance) C4'-P energy: -39.653 bonds (distance) P-C4' energy: -47.943 flat angles C4'-P-C4' energy: -34.904 flat angles P-C4'-P energy: -31.404 tors. eta vs tors. theta energy: -42.989 Dist. restrs. and SS energy: -124.200 (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: 339 Temperature: 1.050000 Total energy: -712.956047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.956047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.756047 (E_RNA) where: Base-Base interactions energy: -396.080 where: short stacking energy: -146.349 Base-Backbone interact. energy: 5.338 local terms energy: -198.014839 where: bonds (distance) C4'-P energy: -39.930 bonds (distance) P-C4' energy: -47.939 flat angles C4'-P-C4' energy: -33.989 flat angles P-C4'-P energy: -32.783 tors. eta vs tors. theta energy: -43.373 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 339 Temperature: 1.100000 Total energy: -714.197682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.197682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.997682 (E_RNA) where: Base-Base interactions energy: -397.236 where: short stacking energy: -153.499 Base-Backbone interact. energy: 5.336 local terms energy: -198.097042 where: bonds (distance) C4'-P energy: -38.874 bonds (distance) P-C4' energy: -47.918 flat angles C4'-P-C4' energy: -34.872 flat angles P-C4'-P energy: -33.087 tors. eta vs tors. theta energy: -43.346 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. 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: -710.835689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.835689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.635689 (E_RNA) where: Base-Base interactions energy: -399.558 where: short stacking energy: -152.361 Base-Backbone interact. energy: 5.426 local terms energy: -192.503466 where: bonds (distance) C4'-P energy: -38.999 bonds (distance) P-C4' energy: -47.950 flat angles C4'-P-C4' energy: -31.642 flat angles P-C4'-P energy: -29.463 tors. eta vs tors. theta energy: -44.450 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 339 Temperature: 1.200000 Total energy: -711.337532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.337532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.137532 (E_RNA) where: Base-Base interactions energy: -394.047 where: short stacking energy: -154.294 Base-Backbone interact. energy: 6.118 local terms energy: -199.208560 where: bonds (distance) C4'-P energy: -40.257 bonds (distance) P-C4' energy: -46.192 flat angles C4'-P-C4' energy: -36.813 flat angles P-C4'-P energy: -34.255 tors. eta vs tors. theta energy: -41.691 Dist. restrs. and SS energy: -124.200 (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: 5 ===================================== Write number: 339 Temperature: 1.250000 Total energy: -708.215301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.215301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.015301 (E_RNA) where: Base-Base interactions energy: -393.382 where: short stacking energy: -147.676 Base-Backbone interact. energy: 4.727 local terms energy: -195.360546 where: bonds (distance) C4'-P energy: -38.916 bonds (distance) P-C4' energy: -47.492 flat angles C4'-P-C4' energy: -35.181 flat angles P-C4'-P energy: -32.735 tors. eta vs tors. theta energy: -41.037 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 339 Temperature: 1.300000 Total energy: -697.944663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.944663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.744663 (E_RNA) where: Base-Base interactions energy: -386.989 where: short stacking energy: -147.655 Base-Backbone interact. energy: 5.368 local terms energy: -192.123824 where: bonds (distance) C4'-P energy: -38.261 bonds (distance) P-C4' energy: -46.636 flat angles C4'-P-C4' energy: -33.031 flat angles P-C4'-P energy: -33.161 tors. eta vs tors. theta energy: -41.035 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 339 Temperature: 1.350000 Total energy: -713.378204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.378204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.178204 (E_RNA) where: Base-Base interactions energy: -400.536 where: short stacking energy: -147.842 Base-Backbone interact. energy: 5.226 local terms energy: -193.868416 where: bonds (distance) C4'-P energy: -39.289 bonds (distance) P-C4' energy: -48.172 flat angles C4'-P-C4' energy: -33.758 flat angles P-C4'-P energy: -34.088 tors. eta vs tors. theta energy: -38.561 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 340 Temperature: 0.900000 Total energy: -720.809916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.809916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.609916 (E_RNA) where: Base-Base interactions energy: -405.225 where: short stacking energy: -148.162 Base-Backbone interact. energy: 4.449 local terms energy: -195.834238 where: bonds (distance) C4'-P energy: -38.419 bonds (distance) P-C4' energy: -47.002 flat angles C4'-P-C4' energy: -36.288 flat angles P-C4'-P energy: -33.201 tors. eta vs tors. theta energy: -40.925 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 340 Temperature: 0.950000 Total energy: -709.978476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.978476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.778476 (E_RNA) where: Base-Base interactions energy: -392.625 where: short stacking energy: -153.478 Base-Backbone interact. energy: 4.712 local terms energy: -197.864853 where: bonds (distance) C4'-P energy: -40.340 bonds (distance) P-C4' energy: -47.492 flat angles C4'-P-C4' energy: -33.830 flat angles P-C4'-P energy: -33.417 tors. eta vs tors. theta energy: -42.785 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 340 Temperature: 1.000000 Total energy: -704.472554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.472554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.272554 (E_RNA) where: Base-Base interactions energy: -387.454 where: short stacking energy: -142.571 Base-Backbone interact. energy: 4.712 local terms energy: -197.530717 where: bonds (distance) C4'-P energy: -39.876 bonds (distance) P-C4' energy: -47.259 flat angles C4'-P-C4' energy: -34.622 flat angles P-C4'-P energy: -33.126 tors. eta vs tors. theta energy: -42.647 Dist. restrs. and SS energy: -124.200 (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: 340 Temperature: 1.050000 Total energy: -708.714346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.714346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.514346 (E_RNA) where: Base-Base interactions energy: -393.993 where: short stacking energy: -150.013 Base-Backbone interact. energy: 5.447 local terms energy: -195.968517 where: bonds (distance) C4'-P energy: -40.116 bonds (distance) P-C4' energy: -47.231 flat angles C4'-P-C4' energy: -34.140 flat angles P-C4'-P energy: -31.421 tors. eta vs tors. theta energy: -43.060 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 340 Temperature: 1.100000 Total energy: -708.794113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.794113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.594113 (E_RNA) where: Base-Base interactions energy: -392.753 where: short stacking energy: -147.974 Base-Backbone interact. energy: 5.379 local terms energy: -197.220053 where: bonds (distance) C4'-P energy: -37.893 bonds (distance) P-C4' energy: -47.456 flat angles C4'-P-C4' energy: -36.582 flat angles P-C4'-P energy: -33.184 tors. eta vs tors. theta energy: -42.105 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 340 Temperature: 1.150000 Total energy: -708.614929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.614929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.414929 (E_RNA) where: Base-Base interactions energy: -395.476 where: short stacking energy: -144.687 Base-Backbone interact. energy: 5.149 local terms energy: -194.087700 where: bonds (distance) C4'-P energy: -39.718 bonds (distance) P-C4' energy: -47.449 flat angles C4'-P-C4' energy: -34.678 flat angles P-C4'-P energy: -32.427 tors. eta vs tors. theta energy: -39.816 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 340 Temperature: 1.200000 Total energy: -701.420244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.420244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.220244 (E_RNA) where: Base-Base interactions energy: -386.683 where: short stacking energy: -147.176 Base-Backbone interact. energy: 5.071 local terms energy: -195.608443 where: bonds (distance) C4'-P energy: -37.786 bonds (distance) P-C4' energy: -47.943 flat angles C4'-P-C4' energy: -33.955 flat angles P-C4'-P energy: -34.605 tors. eta vs tors. theta energy: -41.321 Dist. restrs. and SS energy: -124.200 (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: 5 ===================================== Write number: 340 Temperature: 1.250000 Total energy: -708.896331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.896331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.696331 (E_RNA) where: Base-Base interactions energy: -392.768 where: short stacking energy: -144.956 Base-Backbone interact. energy: 5.339 local terms energy: -197.267286 where: bonds (distance) C4'-P energy: -39.583 bonds (distance) P-C4' energy: -47.918 flat angles C4'-P-C4' energy: -36.614 flat angles P-C4'-P energy: -32.151 tors. eta vs tors. theta energy: -41.002 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 340 Temperature: 1.300000 Total energy: -700.212858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.212858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.012858 (E_RNA) where: Base-Base interactions energy: -385.205 where: short stacking energy: -145.686 Base-Backbone interact. energy: 5.322 local terms energy: -196.129870 where: bonds (distance) C4'-P energy: -38.870 bonds (distance) P-C4' energy: -45.921 flat angles C4'-P-C4' energy: -36.057 flat angles P-C4'-P energy: -34.315 tors. eta vs tors. theta energy: -40.966 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 340 Temperature: 1.350000 Total energy: -696.269435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.269435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.069435 (E_RNA) where: Base-Base interactions energy: -382.573 where: short stacking energy: -146.982 Base-Backbone interact. energy: 5.347 local terms energy: -194.843440 where: bonds (distance) C4'-P energy: -36.225 bonds (distance) P-C4' energy: -47.946 flat angles C4'-P-C4' energy: -36.232 flat angles P-C4'-P energy: -32.514 tors. eta vs tors. theta energy: -41.927 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 341 Temperature: 0.900000 Total energy: -724.676440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.676440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.476440 (E_RNA) where: Base-Base interactions energy: -406.998 where: short stacking energy: -150.220 Base-Backbone interact. energy: 5.277 local terms energy: -198.755879 where: bonds (distance) C4'-P energy: -38.846 bonds (distance) P-C4' energy: -46.572 flat angles C4'-P-C4' energy: -36.231 flat angles P-C4'-P energy: -34.565 tors. eta vs tors. theta energy: -42.542 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 341 Temperature: 0.950000 Total energy: -710.251886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.251886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.051886 (E_RNA) where: Base-Base interactions energy: -397.320 where: short stacking energy: -151.409 Base-Backbone interact. energy: 4.698 local terms energy: -193.430047 where: bonds (distance) C4'-P energy: -38.589 bonds (distance) P-C4' energy: -46.403 flat angles C4'-P-C4' energy: -36.060 flat angles P-C4'-P energy: -32.572 tors. eta vs tors. theta energy: -39.805 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 341 Temperature: 1.000000 Total energy: -718.875682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.875682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.675682 (E_RNA) where: Base-Base interactions energy: -402.341 where: short stacking energy: -147.314 Base-Backbone interact. energy: 5.089 local terms energy: -197.424084 where: bonds (distance) C4'-P energy: -39.397 bonds (distance) P-C4' energy: -47.489 flat angles C4'-P-C4' energy: -35.626 flat angles P-C4'-P energy: -32.488 tors. eta vs tors. theta energy: -42.425 Dist. restrs. and SS energy: -124.200 (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: 341 Temperature: 1.050000 Total energy: -715.327403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.327403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.127403 (E_RNA) where: Base-Base interactions energy: -397.736 where: short stacking energy: -153.326 Base-Backbone interact. energy: 5.317 local terms energy: -198.708436 where: bonds (distance) C4'-P energy: -39.521 bonds (distance) P-C4' energy: -47.928 flat angles C4'-P-C4' energy: -35.809 flat angles P-C4'-P energy: -33.500 tors. eta vs tors. theta energy: -41.950 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 341 Temperature: 1.100000 Total energy: -704.820446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.820446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.620446 (E_RNA) where: Base-Base interactions energy: -390.640 where: short stacking energy: -152.080 Base-Backbone interact. energy: 5.711 local terms energy: -195.691887 where: bonds (distance) C4'-P energy: -40.162 bonds (distance) P-C4' energy: -47.235 flat angles C4'-P-C4' energy: -33.701 flat angles P-C4'-P energy: -34.314 tors. eta vs tors. theta energy: -40.280 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 341 Temperature: 1.150000 Total energy: -707.103965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.103965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.903965 (E_RNA) where: Base-Base interactions energy: -396.240 where: short stacking energy: -146.579 Base-Backbone interact. energy: 5.257 local terms energy: -191.920202 where: bonds (distance) C4'-P energy: -40.489 bonds (distance) P-C4' energy: -46.480 flat angles C4'-P-C4' energy: -34.124 flat angles P-C4'-P energy: -31.938 tors. eta vs tors. theta energy: -38.889 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 341 Temperature: 1.200000 Total energy: -711.798924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.798924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.598924 (E_RNA) where: Base-Base interactions energy: -398.209 where: short stacking energy: -151.151 Base-Backbone interact. energy: 5.448 local terms energy: -194.838301 where: bonds (distance) C4'-P energy: -38.730 bonds (distance) P-C4' energy: -47.238 flat angles C4'-P-C4' energy: -35.386 flat angles P-C4'-P energy: -28.755 tors. eta vs tors. theta energy: -44.730 Dist. restrs. and SS energy: -124.200 (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: 9 ===================================== Write number: 341 Temperature: 1.250000 Total energy: -704.322039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.322039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.122039 (E_RNA) where: Base-Base interactions energy: -393.695 where: short stacking energy: -147.572 Base-Backbone interact. energy: 6.630 local terms energy: -193.057043 where: bonds (distance) C4'-P energy: -38.783 bonds (distance) P-C4' energy: -47.713 flat angles C4'-P-C4' energy: -34.539 flat angles P-C4'-P energy: -29.943 tors. eta vs tors. theta energy: -42.079 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 341 Temperature: 1.300000 Total energy: -701.873383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.873383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.673383 (E_RNA) where: Base-Base interactions energy: -393.896 where: short stacking energy: -150.015 Base-Backbone interact. energy: 5.452 local terms energy: -189.229686 where: bonds (distance) C4'-P energy: -38.348 bonds (distance) P-C4' energy: -48.176 flat angles C4'-P-C4' energy: -29.144 flat angles P-C4'-P energy: -32.942 tors. eta vs tors. theta energy: -40.620 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 341 Temperature: 1.350000 Total energy: -710.287727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.287727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.087727 (E_RNA) where: Base-Base interactions energy: -396.458 where: short stacking energy: -145.184 Base-Backbone interact. energy: 5.161 local terms energy: -194.791274 where: bonds (distance) C4'-P energy: -40.472 bonds (distance) P-C4' energy: -47.685 flat angles C4'-P-C4' energy: -33.125 flat angles P-C4'-P energy: -33.752 tors. eta vs tors. theta energy: -39.757 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 342 Temperature: 0.900000 Total energy: -728.373275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.373275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.173275 (E_RNA) where: Base-Base interactions energy: -409.427 where: short stacking energy: -151.756 Base-Backbone interact. energy: 5.120 local terms energy: -199.865686 where: bonds (distance) C4'-P energy: -40.162 bonds (distance) P-C4' energy: -47.946 flat angles C4'-P-C4' energy: -36.409 flat angles P-C4'-P energy: -33.615 tors. eta vs tors. theta energy: -41.733 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 342 Temperature: 0.950000 Total energy: -715.513328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.513328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.313328 (E_RNA) where: Base-Base interactions energy: -398.920 where: short stacking energy: -154.161 Base-Backbone interact. energy: 5.415 local terms energy: -197.807635 where: bonds (distance) C4'-P energy: -39.992 bonds (distance) P-C4' energy: -47.685 flat angles C4'-P-C4' energy: -35.496 flat angles P-C4'-P energy: -31.544 tors. eta vs tors. theta energy: -43.090 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 342 Temperature: 1.000000 Total energy: -712.250099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.250099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.050099 (E_RNA) where: Base-Base interactions energy: -395.292 where: short stacking energy: -154.051 Base-Backbone interact. energy: 7.001 local terms energy: -199.758594 where: bonds (distance) C4'-P energy: -39.839 bonds (distance) P-C4' energy: -47.943 flat angles C4'-P-C4' energy: -35.849 flat angles P-C4'-P energy: -33.414 tors. eta vs tors. theta energy: -42.714 Dist. restrs. and SS energy: -124.200 (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: 6 ===================================== Write number: 342 Temperature: 1.050000 Total energy: -713.123339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.123339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.923339 (E_RNA) where: Base-Base interactions energy: -394.276 where: short stacking energy: -151.707 Base-Backbone interact. energy: 5.304 local terms energy: -199.951044 where: bonds (distance) C4'-P energy: -39.876 bonds (distance) P-C4' energy: -47.918 flat angles C4'-P-C4' energy: -35.951 flat angles P-C4'-P energy: -33.218 tors. eta vs tors. theta energy: -42.987 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 342 Temperature: 1.100000 Total energy: -711.709058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.709058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.509058 (E_RNA) where: Base-Base interactions energy: -393.178 where: short stacking energy: -154.366 Base-Backbone interact. energy: 5.326 local terms energy: -199.656893 where: bonds (distance) C4'-P energy: -39.885 bonds (distance) P-C4' energy: -47.456 flat angles C4'-P-C4' energy: -35.684 flat angles P-C4'-P energy: -33.539 tors. eta vs tors. theta energy: -43.093 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. 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: -715.530636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.530636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.330636 (E_RNA) where: Base-Base interactions energy: -396.052 where: short stacking energy: -154.239 Base-Backbone interact. energy: 5.355 local terms energy: -200.634315 where: bonds (distance) C4'-P energy: -40.141 bonds (distance) P-C4' energy: -47.492 flat angles C4'-P-C4' energy: -36.722 flat angles P-C4'-P energy: -33.778 tors. eta vs tors. theta energy: -42.501 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 342 Temperature: 1.200000 Total energy: -697.952953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.952953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.752953 (E_RNA) where: Base-Base interactions energy: -386.630 where: short stacking energy: -150.712 Base-Backbone interact. energy: 5.526 local terms energy: -192.649622 where: bonds (distance) C4'-P energy: -39.955 bonds (distance) P-C4' energy: -47.713 flat angles C4'-P-C4' energy: -33.361 flat angles P-C4'-P energy: -30.234 tors. eta vs tors. theta energy: -41.386 Dist. restrs. and SS energy: -124.200 (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: 1 ===================================== Write number: 342 Temperature: 1.250000 Total energy: -710.715342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.715342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.515342 (E_RNA) where: Base-Base interactions energy: -397.732 where: short stacking energy: -154.050 Base-Backbone interact. energy: 5.252 local terms energy: -194.035760 where: bonds (distance) C4'-P energy: -36.626 bonds (distance) P-C4' energy: -45.145 flat angles C4'-P-C4' energy: -35.715 flat angles P-C4'-P energy: -33.664 tors. eta vs tors. theta energy: -42.885 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 342 Temperature: 1.300000 Total energy: -701.450717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.450717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.250717 (E_RNA) where: Base-Base interactions energy: -392.188 where: short stacking energy: -147.216 Base-Backbone interact. energy: 5.295 local terms energy: -190.357300 where: bonds (distance) C4'-P energy: -39.209 bonds (distance) P-C4' energy: -44.652 flat angles C4'-P-C4' energy: -34.145 flat angles P-C4'-P energy: -31.773 tors. eta vs tors. theta energy: -40.578 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 342 Temperature: 1.350000 Total energy: -702.583705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.583705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.383705 (E_RNA) where: Base-Base interactions energy: -393.488 where: short stacking energy: -146.256 Base-Backbone interact. energy: 5.143 local terms energy: -190.037937 where: bonds (distance) C4'-P energy: -37.024 bonds (distance) P-C4' energy: -46.639 flat angles C4'-P-C4' energy: -34.266 flat angles P-C4'-P energy: -31.105 tors. eta vs tors. theta energy: -41.004 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 343 Temperature: 0.900000 Total energy: -723.873181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.873181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.673181 (E_RNA) where: Base-Base interactions energy: -405.544 where: short stacking energy: -148.333 Base-Backbone interact. energy: 5.317 local terms energy: -199.446278 where: bonds (distance) C4'-P energy: -39.877 bonds (distance) P-C4' energy: -47.953 flat angles C4'-P-C4' energy: -35.653 flat angles P-C4'-P energy: -34.037 tors. eta vs tors. theta energy: -41.926 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 343 Temperature: 0.950000 Total energy: -720.034296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.034296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.834296 (E_RNA) where: Base-Base interactions energy: -403.637 where: short stacking energy: -149.117 Base-Backbone interact. energy: 4.915 local terms energy: -197.111867 where: bonds (distance) C4'-P energy: -38.287 bonds (distance) P-C4' energy: -48.176 flat angles C4'-P-C4' energy: -36.641 flat angles P-C4'-P energy: -33.132 tors. eta vs tors. theta energy: -40.876 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 343 Temperature: 1.000000 Total energy: -715.557921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.557921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.357921 (E_RNA) where: Base-Base interactions energy: -398.224 where: short stacking energy: -154.081 Base-Backbone interact. energy: 5.293 local terms energy: -198.426423 where: bonds (distance) C4'-P energy: -40.046 bonds (distance) P-C4' energy: -47.685 flat angles C4'-P-C4' energy: -35.404 flat angles P-C4'-P energy: -32.554 tors. eta vs tors. theta energy: -42.738 Dist. restrs. and SS energy: -124.200 (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: 4 ===================================== Write number: 343 Temperature: 1.050000 Total energy: -707.046951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.046951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.846951 (E_RNA) where: Base-Base interactions energy: -387.538 where: short stacking energy: -148.795 Base-Backbone interact. energy: 5.369 local terms energy: -200.678067 where: bonds (distance) C4'-P energy: -39.165 bonds (distance) P-C4' energy: -46.928 flat angles C4'-P-C4' energy: -35.868 flat angles P-C4'-P energy: -34.326 tors. eta vs tors. theta energy: -44.391 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 343 Temperature: 1.100000 Total energy: -711.047955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.047955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.847955 (E_RNA) where: Base-Base interactions energy: -396.929 where: short stacking energy: -144.419 Base-Backbone interact. energy: 5.303 local terms energy: -195.222398 where: bonds (distance) C4'-P energy: -40.116 bonds (distance) P-C4' energy: -47.259 flat angles C4'-P-C4' energy: -35.436 flat angles P-C4'-P energy: -32.193 tors. eta vs tors. theta energy: -40.218 Dist. restrs. and SS energy: -124.200 (S_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: 343 Temperature: 1.150000 Total energy: -715.092214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.092214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.892214 (E_RNA) where: Base-Base interactions energy: -394.883 where: short stacking energy: -148.868 Base-Backbone interact. energy: 5.171 local terms energy: -201.180424 where: bonds (distance) C4'-P energy: -39.876 bonds (distance) P-C4' energy: -47.918 flat angles C4'-P-C4' energy: -36.835 flat angles P-C4'-P energy: -34.028 tors. eta vs tors. theta energy: -42.523 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 343 Temperature: 1.200000 Total energy: -708.142883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.142883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.942883 (E_RNA) where: Base-Base interactions energy: -392.726 where: short stacking energy: -151.796 Base-Backbone interact. energy: 5.401 local terms energy: -196.618085 where: bonds (distance) C4'-P energy: -39.699 bonds (distance) P-C4' energy: -47.139 flat angles C4'-P-C4' energy: -35.775 flat angles P-C4'-P energy: -32.401 tors. eta vs tors. theta energy: -41.604 Dist. restrs. and SS energy: -124.200 (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: 343 Temperature: 1.250000 Total energy: -703.576604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.576604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.376604 (E_RNA) where: Base-Base interactions energy: -386.117 where: short stacking energy: -147.046 Base-Backbone interact. energy: 5.383 local terms energy: -198.643162 where: bonds (distance) C4'-P energy: -38.506 bonds (distance) P-C4' energy: -47.403 flat angles C4'-P-C4' energy: -36.303 flat angles P-C4'-P energy: -34.056 tors. eta vs tors. theta energy: -42.374 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 343 Temperature: 1.300000 Total energy: -714.047436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.047436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.847436 (E_RNA) where: Base-Base interactions energy: -395.099 where: short stacking energy: -151.494 Base-Backbone interact. energy: 5.345 local terms energy: -200.092617 where: bonds (distance) C4'-P energy: -40.480 bonds (distance) P-C4' energy: -47.027 flat angles C4'-P-C4' energy: -37.407 flat angles P-C4'-P energy: -32.538 tors. eta vs tors. theta energy: -42.641 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 343 Temperature: 1.350000 Total energy: -708.549123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.549123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.349123 (E_RNA) where: Base-Base interactions energy: -394.481 where: short stacking energy: -151.865 Base-Backbone interact. energy: 5.309 local terms energy: -195.177512 where: bonds (distance) C4'-P energy: -39.529 bonds (distance) P-C4' energy: -45.455 flat angles C4'-P-C4' energy: -36.301 flat angles P-C4'-P energy: -30.368 tors. eta vs tors. theta energy: -43.524 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 344 Temperature: 0.900000 Total energy: -723.761559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.761559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.561559 (E_RNA) where: Base-Base interactions energy: -407.942 where: short stacking energy: -148.672 Base-Backbone interact. energy: 5.198 local terms energy: -196.817343 where: bonds (distance) C4'-P energy: -40.356 bonds (distance) P-C4' energy: -47.685 flat angles C4'-P-C4' energy: -33.440 flat angles P-C4'-P energy: -33.202 tors. eta vs tors. theta energy: -42.134 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 344 Temperature: 0.950000 Total energy: -720.367057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.367057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.167057 (E_RNA) where: Base-Base interactions energy: -404.447 where: short stacking energy: -148.974 Base-Backbone interact. energy: 5.285 local terms energy: -197.004904 where: bonds (distance) C4'-P energy: -39.699 bonds (distance) P-C4' energy: -47.259 flat angles C4'-P-C4' energy: -36.077 flat angles P-C4'-P energy: -32.667 tors. eta vs tors. theta energy: -41.303 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 344 Temperature: 1.000000 Total energy: -716.498872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.498872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.298872 (E_RNA) where: Base-Base interactions energy: -399.267 where: short stacking energy: -155.368 Base-Backbone interact. energy: 5.305 local terms energy: -198.337243 where: bonds (distance) C4'-P energy: -39.040 bonds (distance) P-C4' energy: -48.179 flat angles C4'-P-C4' energy: -35.613 flat angles P-C4'-P energy: -34.159 tors. eta vs tors. theta energy: -41.347 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 344 Temperature: 1.050000 Total energy: -714.500511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.500511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.300511 (E_RNA) where: Base-Base interactions energy: -396.148 where: short stacking energy: -155.375 Base-Backbone interact. energy: 5.300 local terms energy: -199.452840 where: bonds (distance) C4'-P energy: -38.908 bonds (distance) P-C4' energy: -47.456 flat angles C4'-P-C4' energy: -36.589 flat angles P-C4'-P energy: -33.478 tors. eta vs tors. theta energy: -43.022 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 344 Temperature: 1.100000 Total energy: -715.801212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.801212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.601212 (E_RNA) where: Base-Base interactions energy: -396.158 where: short stacking energy: -153.826 Base-Backbone interact. energy: 4.370 local terms energy: -199.812733 where: bonds (distance) C4'-P energy: -39.094 bonds (distance) P-C4' energy: -47.689 flat angles C4'-P-C4' energy: -36.694 flat angles P-C4'-P energy: -33.697 tors. eta vs tors. theta energy: -42.639 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 344 Temperature: 1.150000 Total energy: -710.514334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.514334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.314334 (E_RNA) where: Base-Base interactions energy: -393.988 where: short stacking energy: -153.045 Base-Backbone interact. energy: 4.994 local terms energy: -197.320441 where: bonds (distance) C4'-P energy: -38.865 bonds (distance) P-C4' energy: -47.707 flat angles C4'-P-C4' energy: -35.920 flat angles P-C4'-P energy: -32.071 tors. eta vs tors. theta energy: -42.758 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 344 Temperature: 1.200000 Total energy: -704.035493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.035493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.835493 (E_RNA) where: Base-Base interactions energy: -385.016 where: short stacking energy: -150.516 Base-Backbone interact. energy: 5.295 local terms energy: -200.115006 where: bonds (distance) C4'-P energy: -39.529 bonds (distance) P-C4' energy: -46.765 flat angles C4'-P-C4' energy: -37.010 flat angles P-C4'-P energy: -33.622 tors. eta vs tors. theta energy: -43.189 Dist. restrs. and SS energy: -124.200 (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: 10 ===================================== Write number: 344 Temperature: 1.250000 Total energy: -709.155053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.155053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.955053 (E_RNA) where: Base-Base interactions energy: -394.633 where: short stacking energy: -151.157 Base-Backbone interact. energy: 5.561 local terms energy: -195.882462 where: bonds (distance) C4'-P energy: -37.976 bonds (distance) P-C4' energy: -47.459 flat angles C4'-P-C4' energy: -36.100 flat angles P-C4'-P energy: -32.983 tors. eta vs tors. theta energy: -41.366 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 344 Temperature: 1.300000 Total energy: -707.089042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.089042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.889042 (E_RNA) where: Base-Base interactions energy: -392.101 where: short stacking energy: -143.497 Base-Backbone interact. energy: 4.488 local terms energy: -195.276376 where: bonds (distance) C4'-P energy: -39.511 bonds (distance) P-C4' energy: -46.618 flat angles C4'-P-C4' energy: -36.252 flat angles P-C4'-P energy: -29.895 tors. eta vs tors. theta energy: -43.000 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 344 Temperature: 1.350000 Total energy: -707.993503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.993503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.793503 (E_RNA) where: Base-Base interactions energy: -394.246 where: short stacking energy: -143.938 Base-Backbone interact. energy: 5.657 local terms energy: -195.205003 where: bonds (distance) C4'-P energy: -37.921 bonds (distance) P-C4' energy: -47.707 flat angles C4'-P-C4' energy: -36.186 flat angles P-C4'-P energy: -32.800 tors. eta vs tors. theta energy: -40.592 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 345 Temperature: 0.900000 Total energy: -720.956484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.956484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.756484 (E_RNA) where: Base-Base interactions energy: -407.035 where: short stacking energy: -147.717 Base-Backbone interact. energy: 5.316 local terms energy: -195.037473 where: bonds (distance) C4'-P energy: -39.599 bonds (distance) P-C4' energy: -47.259 flat angles C4'-P-C4' energy: -33.754 flat angles P-C4'-P energy: -32.836 tors. eta vs tors. theta energy: -41.589 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 345 Temperature: 0.950000 Total energy: -717.673449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.673449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.473449 (E_RNA) where: Base-Base interactions energy: -400.870 where: short stacking energy: -154.442 Base-Backbone interact. energy: 5.308 local terms energy: -197.912190 where: bonds (distance) C4'-P energy: -38.279 bonds (distance) P-C4' energy: -47.943 flat angles C4'-P-C4' energy: -35.348 flat angles P-C4'-P energy: -33.190 tors. eta vs tors. theta energy: -43.152 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 345 Temperature: 1.000000 Total energy: -722.485517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.485517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.285517 (E_RNA) where: Base-Base interactions energy: -408.644 where: short stacking energy: -147.557 Base-Backbone interact. energy: 5.114 local terms energy: -194.755921 where: bonds (distance) C4'-P energy: -39.281 bonds (distance) P-C4' energy: -47.496 flat angles C4'-P-C4' energy: -34.673 flat angles P-C4'-P energy: -32.414 tors. eta vs tors. theta energy: -40.893 Dist. restrs. and SS energy: -124.200 (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: 9 ===================================== Write number: 345 Temperature: 1.050000 Total energy: -711.870691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.870691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.670691 (E_RNA) where: Base-Base interactions energy: -395.475 where: short stacking energy: -152.056 Base-Backbone interact. energy: 5.378 local terms energy: -197.573152 where: bonds (distance) C4'-P energy: -38.005 bonds (distance) P-C4' energy: -47.943 flat angles C4'-P-C4' energy: -36.198 flat angles P-C4'-P energy: -33.422 tors. eta vs tors. theta energy: -42.006 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 345 Temperature: 1.100000 Total energy: -713.208323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.208323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.008323 (E_RNA) where: Base-Base interactions energy: -394.251 where: short stacking energy: -152.084 Base-Backbone interact. energy: 5.314 local terms energy: -200.071721 where: bonds (distance) C4'-P energy: -37.906 bonds (distance) P-C4' energy: -47.939 flat angles C4'-P-C4' energy: -37.216 flat angles P-C4'-P energy: -33.747 tors. eta vs tors. theta energy: -43.263 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 345 Temperature: 1.150000 Total energy: -713.009941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.009941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.809941 (E_RNA) where: Base-Base interactions energy: -396.615 where: short stacking energy: -156.168 Base-Backbone interact. energy: 5.362 local terms energy: -197.557094 where: bonds (distance) C4'-P energy: -39.181 bonds (distance) P-C4' energy: -47.002 flat angles C4'-P-C4' energy: -35.498 flat angles P-C4'-P energy: -32.522 tors. eta vs tors. theta energy: -43.354 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 345 Temperature: 1.200000 Total energy: -707.480107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.480107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.280107 (E_RNA) where: Base-Base interactions energy: -393.328 where: short stacking energy: -150.098 Base-Backbone interact. energy: 5.416 local terms energy: -195.368514 where: bonds (distance) C4'-P energy: -37.302 bonds (distance) P-C4' energy: -48.176 flat angles C4'-P-C4' energy: -34.849 flat angles P-C4'-P energy: -33.717 tors. eta vs tors. theta energy: -41.325 Dist. restrs. and SS energy: -124.200 (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: 5 ===================================== Write number: 345 Temperature: 1.250000 Total energy: -709.693268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.693268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.493268 (E_RNA) where: Base-Base interactions energy: -393.622 where: short stacking energy: -142.591 Base-Backbone interact. energy: 5.827 local terms energy: -197.697803 where: bonds (distance) C4'-P energy: -39.289 bonds (distance) P-C4' energy: -47.710 flat angles C4'-P-C4' energy: -35.333 flat angles P-C4'-P energy: -34.505 tors. eta vs tors. theta energy: -40.862 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 345 Temperature: 1.300000 Total energy: -707.349999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.349999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.149999 (E_RNA) where: Base-Base interactions energy: -394.704 where: short stacking energy: -149.782 Base-Backbone interact. energy: 5.389 local terms energy: -193.834719 where: bonds (distance) C4'-P energy: -36.821 bonds (distance) P-C4' energy: -47.689 flat angles C4'-P-C4' energy: -35.770 flat angles P-C4'-P energy: -32.598 tors. eta vs tors. theta energy: -40.958 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 345 Temperature: 1.350000 Total energy: -704.206643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.206643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.006643 (E_RNA) where: Base-Base interactions energy: -385.504 where: short stacking energy: -149.812 Base-Backbone interact. energy: 5.382 local terms energy: -199.884836 where: bonds (distance) C4'-P energy: -39.397 bonds (distance) P-C4' energy: -46.551 flat angles C4'-P-C4' energy: -35.586 flat angles P-C4'-P energy: -35.406 tors. eta vs tors. theta energy: -42.945 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 346 Temperature: 0.900000 Total energy: -720.439820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.439820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.239820 (E_RNA) where: Base-Base interactions energy: -402.114 where: short stacking energy: -149.445 Base-Backbone interact. energy: 5.300 local terms energy: -199.426231 where: bonds (distance) C4'-P energy: -40.162 bonds (distance) P-C4' energy: -47.921 flat angles C4'-P-C4' energy: -35.089 flat angles P-C4'-P energy: -32.817 tors. eta vs tors. theta energy: -43.436 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 346 Temperature: 0.950000 Total energy: -721.176450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.176450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.976450 (E_RNA) where: Base-Base interactions energy: -405.998 where: short stacking energy: -149.881 Base-Backbone interact. energy: 5.265 local terms energy: -196.243031 where: bonds (distance) C4'-P energy: -39.690 bonds (distance) P-C4' energy: -47.713 flat angles C4'-P-C4' energy: -36.370 flat angles P-C4'-P energy: -31.252 tors. eta vs tors. theta energy: -41.218 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 346 Temperature: 1.000000 Total energy: -716.078175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.078175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.878175 (E_RNA) where: Base-Base interactions energy: -401.882 where: short stacking energy: -147.214 Base-Backbone interact. energy: 5.345 local terms energy: -195.341810 where: bonds (distance) C4'-P energy: -38.511 bonds (distance) P-C4' energy: -47.685 flat angles C4'-P-C4' energy: -34.065 flat angles P-C4'-P energy: -33.762 tors. eta vs tors. theta energy: -41.319 Dist. restrs. and SS energy: -124.200 (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: 9 ===================================== Write number: 346 Temperature: 1.050000 Total energy: -721.108873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.108873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.908873 (E_RNA) where: Base-Base interactions energy: -403.612 where: short stacking energy: -148.601 Base-Backbone interact. energy: 5.247 local terms energy: -198.544011 where: bonds (distance) C4'-P energy: -39.831 bonds (distance) P-C4' energy: -47.492 flat angles C4'-P-C4' energy: -35.864 flat angles P-C4'-P energy: -33.259 tors. eta vs tors. theta energy: -42.098 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 346 Temperature: 1.100000 Total energy: -721.687722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.687722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.487722 (E_RNA) where: Base-Base interactions energy: -404.796 where: short stacking energy: -150.809 Base-Backbone interact. energy: 4.552 local terms energy: -197.244000 where: bonds (distance) C4'-P energy: -39.309 bonds (distance) P-C4' energy: -47.943 flat angles C4'-P-C4' energy: -33.886 flat angles P-C4'-P energy: -35.036 tors. eta vs tors. theta energy: -41.070 Dist. restrs. and SS energy: -124.200 (S_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: 346 Temperature: 1.150000 Total energy: -714.579778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.579778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.379778 (E_RNA) where: Base-Base interactions energy: -397.085 where: short stacking energy: -144.292 Base-Backbone interact. energy: 5.152 local terms energy: -198.446991 where: bonds (distance) C4'-P energy: -39.397 bonds (distance) P-C4' energy: -47.682 flat angles C4'-P-C4' energy: -36.466 flat angles P-C4'-P energy: -33.400 tors. eta vs tors. theta energy: -41.503 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 346 Temperature: 1.200000 Total energy: -707.626842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.626842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.426842 (E_RNA) where: Base-Base interactions energy: -388.071 where: short stacking energy: -151.111 Base-Backbone interact. energy: 4.905 local terms energy: -200.260323 where: bonds (distance) C4'-P energy: -39.885 bonds (distance) P-C4' energy: -47.496 flat angles C4'-P-C4' energy: -36.369 flat angles P-C4'-P energy: -33.689 tors. eta vs tors. theta energy: -42.822 Dist. restrs. and SS energy: -124.200 (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: 6 ===================================== Write number: 346 Temperature: 1.250000 Total energy: -706.975782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.975782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.775782 (E_RNA) where: Base-Base interactions energy: -393.603 where: short stacking energy: -151.322 Base-Backbone interact. energy: 5.447 local terms energy: -194.619943 where: bonds (distance) C4'-P energy: -39.653 bonds (distance) P-C4' energy: -47.231 flat angles C4'-P-C4' energy: -33.711 flat angles P-C4'-P energy: -32.116 tors. eta vs tors. theta energy: -41.909 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 346 Temperature: 1.300000 Total energy: -703.815330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.815330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.615330 (E_RNA) where: Base-Base interactions energy: -393.476 where: short stacking energy: -145.284 Base-Backbone interact. energy: 5.282 local terms energy: -191.421373 where: bonds (distance) C4'-P energy: -37.814 bonds (distance) P-C4' energy: -47.943 flat angles C4'-P-C4' energy: -34.720 flat angles P-C4'-P energy: -31.556 tors. eta vs tors. theta energy: -39.388 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 346 Temperature: 1.350000 Total energy: -701.327184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.327184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.127184 (E_RNA) where: Base-Base interactions energy: -387.728 where: short stacking energy: -148.128 Base-Backbone interact. energy: 5.451 local terms energy: -194.850388 where: bonds (distance) C4'-P energy: -39.591 bonds (distance) P-C4' energy: -44.723 flat angles C4'-P-C4' energy: -36.716 flat angles P-C4'-P energy: -33.302 tors. eta vs tors. theta energy: -40.520 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 347 Temperature: 0.900000 Total energy: -718.260623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.260623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.060623 (E_RNA) where: Base-Base interactions energy: -400.869 where: short stacking energy: -155.488 Base-Backbone interact. energy: 2.637 local terms energy: -195.828354 where: bonds (distance) C4'-P energy: -39.769 bonds (distance) P-C4' energy: -47.682 flat angles C4'-P-C4' energy: -36.088 flat angles P-C4'-P energy: -30.226 tors. eta vs tors. theta energy: -42.063 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 347 Temperature: 0.950000 Total energy: -713.469559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.469559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.269559 (E_RNA) where: Base-Base interactions energy: -404.681 where: short stacking energy: -146.532 Base-Backbone interact. energy: 5.098 local terms energy: -189.686849 where: bonds (distance) C4'-P energy: -38.766 bonds (distance) P-C4' energy: -45.173 flat angles C4'-P-C4' energy: -33.484 flat angles P-C4'-P energy: -31.007 tors. eta vs tors. theta energy: -41.256 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 347 Temperature: 1.000000 Total energy: -714.838121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.838121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.638121 (E_RNA) where: Base-Base interactions energy: -395.555 where: short stacking energy: -153.063 Base-Backbone interact. energy: 4.560 local terms energy: -199.643015 where: bonds (distance) C4'-P energy: -40.588 bonds (distance) P-C4' energy: -47.403 flat angles C4'-P-C4' energy: -34.577 flat angles P-C4'-P energy: -33.460 tors. eta vs tors. theta energy: -43.614 Dist. restrs. and SS energy: -124.200 (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: 7 ===================================== Write number: 347 Temperature: 1.050000 Total energy: -711.411515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.411515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.211515 (E_RNA) where: Base-Base interactions energy: -397.150 where: short stacking energy: -152.317 Base-Backbone interact. energy: 5.398 local terms energy: -195.460089 where: bonds (distance) C4'-P energy: -40.108 bonds (distance) P-C4' energy: -46.403 flat angles C4'-P-C4' energy: -34.406 flat angles P-C4'-P energy: -32.121 tors. eta vs tors. theta energy: -42.423 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 347 Temperature: 1.100000 Total energy: -717.869889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.869889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.669889 (E_RNA) where: Base-Base interactions energy: -404.131 where: short stacking energy: -143.832 Base-Backbone interact. energy: 5.235 local terms energy: -194.773665 where: bonds (distance) C4'-P energy: -40.348 bonds (distance) P-C4' energy: -47.660 flat angles C4'-P-C4' energy: -36.141 flat angles P-C4'-P energy: -30.818 tors. eta vs tors. theta energy: -39.807 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 347 Temperature: 1.150000 Total energy: -712.983214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.983214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.783214 (E_RNA) where: Base-Base interactions energy: -395.979 where: short stacking energy: -154.369 Base-Backbone interact. energy: 4.819 local terms energy: -197.623364 where: bonds (distance) C4'-P energy: -38.845 bonds (distance) P-C4' energy: -47.946 flat angles C4'-P-C4' energy: -35.550 flat angles P-C4'-P energy: -33.345 tors. eta vs tors. theta energy: -41.936 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 347 Temperature: 1.200000 Total energy: -703.179657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.179657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.979657 (E_RNA) where: Base-Base interactions energy: -388.825 where: short stacking energy: -140.960 Base-Backbone interact. energy: 5.345 local terms energy: -195.499469 where: bonds (distance) C4'-P energy: -38.013 bonds (distance) P-C4' energy: -47.231 flat angles C4'-P-C4' energy: -33.880 flat angles P-C4'-P energy: -33.026 tors. eta vs tors. theta energy: -43.349 Dist. restrs. and SS energy: -124.200 (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: 1 ===================================== Write number: 347 Temperature: 1.250000 Total energy: -697.278421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.278421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.078421 (E_RNA) where: Base-Base interactions energy: -384.766 where: short stacking energy: -149.618 Base-Backbone interact. energy: 5.368 local terms energy: -193.680145 where: bonds (distance) C4'-P energy: -40.046 bonds (distance) P-C4' energy: -47.682 flat angles C4'-P-C4' energy: -34.856 flat angles P-C4'-P energy: -31.111 tors. eta vs tors. theta energy: -39.985 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 347 Temperature: 1.300000 Total energy: -704.873996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.873996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.673996 (E_RNA) where: Base-Base interactions energy: -389.471 where: short stacking energy: -149.698 Base-Backbone interact. energy: 5.743 local terms energy: -196.945327 where: bonds (distance) C4'-P energy: -39.351 bonds (distance) P-C4' energy: -46.636 flat angles C4'-P-C4' energy: -35.311 flat angles P-C4'-P energy: -32.007 tors. eta vs tors. theta energy: -43.640 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 347 Temperature: 1.350000 Total energy: -700.294135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.294135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.094135 (E_RNA) where: Base-Base interactions energy: -384.103 where: short stacking energy: -141.696 Base-Backbone interact. energy: 5.302 local terms energy: -197.293221 where: bonds (distance) C4'-P energy: -38.850 bonds (distance) P-C4' energy: -46.741 flat angles C4'-P-C4' energy: -35.225 flat angles P-C4'-P energy: -35.337 tors. eta vs tors. theta energy: -41.140 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 348 Temperature: 0.900000 Total energy: -718.159215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.159215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.959215 (E_RNA) where: Base-Base interactions energy: -406.455 where: short stacking energy: -148.397 Base-Backbone interact. energy: 4.981 local terms energy: -192.485380 where: bonds (distance) C4'-P energy: -38.572 bonds (distance) P-C4' energy: -46.906 flat angles C4'-P-C4' energy: -34.052 flat angles P-C4'-P energy: -31.153 tors. eta vs tors. theta energy: -41.802 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 348 Temperature: 0.950000 Total energy: -721.055478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.055478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.855478 (E_RNA) where: Base-Base interactions energy: -402.700 where: short stacking energy: -155.834 Base-Backbone interact. energy: 5.471 local terms energy: -199.625824 where: bonds (distance) C4'-P energy: -40.232 bonds (distance) P-C4' energy: -47.921 flat angles C4'-P-C4' energy: -36.451 flat angles P-C4'-P energy: -31.527 tors. eta vs tors. theta energy: -43.494 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 348 Temperature: 1.000000 Total energy: -712.376822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.376822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.176822 (E_RNA) where: Base-Base interactions energy: -398.802 where: short stacking energy: -148.073 Base-Backbone interact. energy: 5.324 local terms energy: -194.698550 where: bonds (distance) C4'-P energy: -39.938 bonds (distance) P-C4' energy: -46.357 flat angles C4'-P-C4' energy: -36.212 flat angles P-C4'-P energy: -32.640 tors. eta vs tors. theta energy: -39.551 Dist. restrs. and SS energy: -124.200 (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: 3 ===================================== Write number: 348 Temperature: 1.050000 Total energy: -712.665272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.665272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.465272 (E_RNA) where: Base-Base interactions energy: -396.402 where: short stacking energy: -144.908 Base-Backbone interact. energy: 4.680 local terms energy: -196.743986 where: bonds (distance) C4'-P energy: -38.038 bonds (distance) P-C4' energy: -47.142 flat angles C4'-P-C4' energy: -34.800 flat angles P-C4'-P energy: -32.517 tors. eta vs tors. theta energy: -44.247 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 348 Temperature: 1.100000 Total energy: -714.024028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.024028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.824028 (E_RNA) where: Base-Base interactions energy: -395.774 where: short stacking energy: -153.775 Base-Backbone interact. energy: 5.305 local terms energy: -199.355376 where: bonds (distance) C4'-P energy: -40.365 bonds (distance) P-C4' energy: -47.943 flat angles C4'-P-C4' energy: -37.181 flat angles P-C4'-P energy: -30.659 tors. eta vs tors. theta energy: -43.208 Dist. restrs. and SS energy: -124.200 (S_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: 348 Temperature: 1.150000 Total energy: -720.974092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.974092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.774092 (E_RNA) where: Base-Base interactions energy: -404.545 where: short stacking energy: -148.820 Base-Backbone interact. energy: 5.179 local terms energy: -197.408049 where: bonds (distance) C4'-P energy: -40.124 bonds (distance) P-C4' energy: -47.943 flat angles C4'-P-C4' energy: -35.085 flat angles P-C4'-P energy: -32.928 tors. eta vs tors. theta energy: -41.328 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 348 Temperature: 1.200000 Total energy: -701.812057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.812057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.612057 (E_RNA) where: Base-Base interactions energy: -387.185 where: short stacking energy: -145.230 Base-Backbone interact. energy: 5.049 local terms energy: -195.476117 where: bonds (distance) C4'-P energy: -38.440 bonds (distance) P-C4' energy: -46.872 flat angles C4'-P-C4' energy: -36.646 flat angles P-C4'-P energy: -32.380 tors. eta vs tors. theta energy: -41.138 Dist. restrs. and SS energy: -124.200 (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: 2 ===================================== Write number: 348 Temperature: 1.250000 Total energy: -703.001623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.001623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.801623 (E_RNA) where: Base-Base interactions energy: -388.105 where: short stacking energy: -151.815 Base-Backbone interact. energy: 5.122 local terms energy: -195.818785 where: bonds (distance) C4'-P energy: -37.835 bonds (distance) P-C4' energy: -48.172 flat angles C4'-P-C4' energy: -34.626 flat angles P-C4'-P energy: -32.982 tors. eta vs tors. theta energy: -42.203 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 348 Temperature: 1.300000 Total energy: -712.673871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.673871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.473871 (E_RNA) where: Base-Base interactions energy: -399.983 where: short stacking energy: -154.954 Base-Backbone interact. energy: 5.452 local terms energy: -193.943384 where: bonds (distance) C4'-P energy: -40.224 bonds (distance) P-C4' energy: -46.403 flat angles C4'-P-C4' energy: -34.836 flat angles P-C4'-P energy: -29.532 tors. eta vs tors. theta energy: -42.949 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 348 Temperature: 1.350000 Total energy: -697.843391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.843391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.643391 (E_RNA) where: Base-Base interactions energy: -394.269 where: short stacking energy: -141.424 Base-Backbone interact. energy: 5.435 local terms energy: -184.809791 where: bonds (distance) C4'-P energy: -39.085 bonds (distance) P-C4' energy: -43.167 flat angles C4'-P-C4' energy: -33.235 flat angles P-C4'-P energy: -30.855 tors. eta vs tors. theta energy: -38.467 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 349 Temperature: 0.900000 Total energy: -718.091601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.091601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.891601 (E_RNA) where: Base-Base interactions energy: -403.075 where: short stacking energy: -149.927 Base-Backbone interact. energy: 5.129 local terms energy: -195.945885 where: bonds (distance) C4'-P energy: -39.280 bonds (distance) P-C4' energy: -46.456 flat angles C4'-P-C4' energy: -36.043 flat angles P-C4'-P energy: -33.218 tors. eta vs tors. theta energy: -40.950 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 349 Temperature: 0.950000 Total energy: -713.571103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.571103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.371103 (E_RNA) where: Base-Base interactions energy: -397.148 where: short stacking energy: -152.460 Base-Backbone interact. energy: 5.370 local terms energy: -197.592582 where: bonds (distance) C4'-P energy: -38.684 bonds (distance) P-C4' energy: -47.657 flat angles C4'-P-C4' energy: -35.717 flat angles P-C4'-P energy: -32.396 tors. eta vs tors. theta energy: -43.139 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 349 Temperature: 1.000000 Total energy: -707.794738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.794738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.594738 (E_RNA) where: Base-Base interactions energy: -392.555 where: short stacking energy: -152.683 Base-Backbone interact. energy: 5.425 local terms energy: -196.464731 where: bonds (distance) C4'-P energy: -37.861 bonds (distance) P-C4' energy: -46.812 flat angles C4'-P-C4' energy: -35.240 flat angles P-C4'-P energy: -34.599 tors. eta vs tors. theta energy: -41.953 Dist. restrs. and SS energy: -124.200 (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: 3 ===================================== Write number: 349 Temperature: 1.050000 Total energy: -712.742130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.742130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.542130 (E_RNA) where: Base-Base interactions energy: -397.779 where: short stacking energy: -153.431 Base-Backbone interact. energy: 4.977 local terms energy: -195.739918 where: bonds (distance) C4'-P energy: -37.496 bonds (distance) P-C4' energy: -46.805 flat angles C4'-P-C4' energy: -36.959 flat angles P-C4'-P energy: -32.679 tors. eta vs tors. theta energy: -41.801 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 349 Temperature: 1.100000 Total energy: -710.420625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.420625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.220625 (E_RNA) where: Base-Base interactions energy: -395.450 where: short stacking energy: -151.102 Base-Backbone interact. energy: 5.369 local terms energy: -196.139823 where: bonds (distance) C4'-P energy: -38.287 bonds (distance) P-C4' energy: -45.670 flat angles C4'-P-C4' energy: -34.456 flat angles P-C4'-P energy: -33.836 tors. eta vs tors. theta energy: -43.891 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 349 Temperature: 1.150000 Total energy: -707.491425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.491425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.291425 (E_RNA) where: Base-Base interactions energy: -393.269 where: short stacking energy: -153.387 Base-Backbone interact. energy: 3.750 local terms energy: -193.772533 where: bonds (distance) C4'-P energy: -38.254 bonds (distance) P-C4' energy: -43.977 flat angles C4'-P-C4' energy: -35.596 flat angles P-C4'-P energy: -32.969 tors. eta vs tors. theta energy: -42.975 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 349 Temperature: 1.200000 Total energy: -707.912241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.912241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.712241 (E_RNA) where: Base-Base interactions energy: -392.811 where: short stacking energy: -146.053 Base-Backbone interact. energy: 4.950 local terms energy: -195.851475 where: bonds (distance) C4'-P energy: -38.100 bonds (distance) P-C4' energy: -47.713 flat angles C4'-P-C4' energy: -34.555 flat angles P-C4'-P energy: -33.823 tors. eta vs tors. theta energy: -41.660 Dist. restrs. and SS energy: -124.200 (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: 6 ===================================== Write number: 349 Temperature: 1.250000 Total energy: -699.573568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.573568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.373568 (E_RNA) where: Base-Base interactions energy: -386.206 where: short stacking energy: -148.325 Base-Backbone interact. energy: 5.188 local terms energy: -194.355757 where: bonds (distance) C4'-P energy: -38.338 bonds (distance) P-C4' energy: -47.707 flat angles C4'-P-C4' energy: -36.626 flat angles P-C4'-P energy: -31.626 tors. eta vs tors. theta energy: -40.060 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 349 Temperature: 1.300000 Total energy: -700.702822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.702822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.502822 (E_RNA) where: Base-Base interactions energy: -384.078 where: short stacking energy: -143.629 Base-Backbone interact. energy: 4.680 local terms energy: -197.104591 where: bonds (distance) C4'-P energy: -40.249 bonds (distance) P-C4' energy: -47.925 flat angles C4'-P-C4' energy: -36.422 flat angles P-C4'-P energy: -33.209 tors. eta vs tors. theta energy: -39.300 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 349 Temperature: 1.350000 Total energy: -708.818476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.818476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.618476 (E_RNA) where: Base-Base interactions energy: -393.099 where: short stacking energy: -151.275 Base-Backbone interact. energy: 5.213 local terms energy: -196.732727 where: bonds (distance) C4'-P energy: -38.738 bonds (distance) P-C4' energy: -48.176 flat angles C4'-P-C4' energy: -35.584 flat angles P-C4'-P energy: -31.975 tors. eta vs tors. theta energy: -42.260 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 350 Temperature: 0.900000 Total energy: -714.887626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.887626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.687626 (E_RNA) where: Base-Base interactions energy: -401.311 where: short stacking energy: -149.950 Base-Backbone interact. energy: 4.972 local terms energy: -194.348649 where: bonds (distance) C4'-P energy: -38.626 bonds (distance) P-C4' energy: -48.182 flat angles C4'-P-C4' energy: -34.114 flat angles P-C4'-P energy: -30.597 tors. eta vs tors. theta energy: -42.829 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 350 Temperature: 0.950000 Total energy: -710.590066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.590066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.390066 (E_RNA) where: Base-Base interactions energy: -394.912 where: short stacking energy: -151.908 Base-Backbone interact. energy: 5.693 local terms energy: -197.171313 where: bonds (distance) C4'-P energy: -38.626 bonds (distance) P-C4' energy: -47.459 flat angles C4'-P-C4' energy: -34.909 flat angles P-C4'-P energy: -31.184 tors. eta vs tors. theta energy: -44.993 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 350 Temperature: 1.000000 Total energy: -715.783632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.783632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.583632 (E_RNA) where: Base-Base interactions energy: -397.802 where: short stacking energy: -154.032 Base-Backbone interact. energy: 5.292 local terms energy: -199.072965 where: bonds (distance) C4'-P energy: -38.618 bonds (distance) P-C4' energy: -47.946 flat angles C4'-P-C4' energy: -35.947 flat angles P-C4'-P energy: -32.932 tors. eta vs tors. theta energy: -43.630 Dist. restrs. and SS energy: -124.200 (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: 4 ===================================== Write number: 350 Temperature: 1.050000 Total energy: -708.154188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.154188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.954188 (E_RNA) where: Base-Base interactions energy: -392.991 where: short stacking energy: -150.498 Base-Backbone interact. energy: 7.947 local terms energy: -198.910297 where: bonds (distance) C4'-P energy: -40.356 bonds (distance) P-C4' energy: -47.002 flat angles C4'-P-C4' energy: -35.990 flat angles P-C4'-P energy: -34.372 tors. eta vs tors. theta energy: -41.190 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 350 Temperature: 1.100000 Total energy: -710.684374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.684374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.484374 (E_RNA) where: Base-Base interactions energy: -398.845 where: short stacking energy: -153.753 Base-Backbone interact. energy: 5.457 local terms energy: -193.097001 where: bonds (distance) C4'-P energy: -39.753 bonds (distance) P-C4' energy: -47.431 flat angles C4'-P-C4' energy: -32.545 flat angles P-C4'-P energy: -31.366 tors. eta vs tors. theta energy: -42.002 Dist. restrs. and SS energy: -124.200 (S_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: 350 Temperature: 1.150000 Total energy: -700.254100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.254100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.054100 (E_RNA) where: Base-Base interactions energy: -385.102 where: short stacking energy: -145.823 Base-Backbone interact. energy: 4.864 local terms energy: -195.816713 where: bonds (distance) C4'-P energy: -37.939 bonds (distance) P-C4' energy: -47.921 flat angles C4'-P-C4' energy: -34.466 flat angles P-C4'-P energy: -34.164 tors. eta vs tors. theta energy: -41.326 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 350 Temperature: 1.200000 Total energy: -702.190949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.190949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.990949 (E_RNA) where: Base-Base interactions energy: -385.944 where: short stacking energy: -145.164 Base-Backbone interact. energy: 5.249 local terms energy: -197.295658 where: bonds (distance) C4'-P energy: -40.046 bonds (distance) P-C4' energy: -47.710 flat angles C4'-P-C4' energy: -33.183 flat angles P-C4'-P energy: -34.309 tors. eta vs tors. theta energy: -42.048 Dist. restrs. and SS energy: -124.200 (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: 9 ===================================== Write number: 350 Temperature: 1.250000 Total energy: -705.057986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.057986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.857986 (E_RNA) where: Base-Base interactions energy: -390.838 where: short stacking energy: -144.690 Base-Backbone interact. energy: 5.172 local terms energy: -195.191706 where: bonds (distance) C4'-P energy: -39.831 bonds (distance) P-C4' energy: -47.707 flat angles C4'-P-C4' energy: -34.700 flat angles P-C4'-P energy: -32.630 tors. eta vs tors. theta energy: -40.324 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 350 Temperature: 1.300000 Total energy: -708.238893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.238893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.038893 (E_RNA) where: Base-Base interactions energy: -388.887 where: short stacking energy: -152.187 Base-Backbone interact. energy: 5.323 local terms energy: -200.474800 where: bonds (distance) C4'-P energy: -38.697 bonds (distance) P-C4' energy: -48.176 flat angles C4'-P-C4' energy: -36.750 flat angles P-C4'-P energy: -33.575 tors. eta vs tors. theta energy: -43.278 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 350 Temperature: 1.350000 Total energy: -705.081465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.081465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.881465 (E_RNA) where: Base-Base interactions energy: -394.925 where: short stacking energy: -148.178 Base-Backbone interact. energy: 5.438 local terms energy: -191.394705 where: bonds (distance) C4'-P energy: -40.249 bonds (distance) P-C4' energy: -45.794 flat angles C4'-P-C4' energy: -33.843 flat angles P-C4'-P energy: -32.315 tors. eta vs tors. theta energy: -39.194 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 351 Temperature: 0.900000 Total energy: -716.613253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.613253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.413253 (E_RNA) where: Base-Base interactions energy: -395.529 where: short stacking energy: -153.730 Base-Backbone interact. energy: 3.946 local terms energy: -200.829618 where: bonds (distance) C4'-P energy: -40.464 bonds (distance) P-C4' energy: -47.925 flat angles C4'-P-C4' energy: -37.029 flat angles P-C4'-P energy: -33.116 tors. eta vs tors. theta energy: -42.296 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 351 Temperature: 0.950000 Total energy: -709.942550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.942550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.742550 (E_RNA) where: Base-Base interactions energy: -394.817 where: short stacking energy: -153.725 Base-Backbone interact. energy: 5.477 local terms energy: -196.401973 where: bonds (distance) C4'-P energy: -38.920 bonds (distance) P-C4' energy: -46.812 flat angles C4'-P-C4' energy: -35.560 flat angles P-C4'-P energy: -33.141 tors. eta vs tors. theta energy: -41.969 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 351 Temperature: 1.000000 Total energy: -719.290676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.290676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.090676 (E_RNA) where: Base-Base interactions energy: -404.413 where: short stacking energy: -148.316 Base-Backbone interact. energy: 5.284 local terms energy: -195.961577 where: bonds (distance) C4'-P energy: -38.978 bonds (distance) P-C4' energy: -48.176 flat angles C4'-P-C4' energy: -36.179 flat angles P-C4'-P energy: -30.839 tors. eta vs tors. theta energy: -41.790 Dist. restrs. and SS energy: -124.200 (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: 1 ===================================== Write number: 351 Temperature: 1.050000 Total energy: -711.524145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.524145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.324145 (E_RNA) where: Base-Base interactions energy: -392.769 where: short stacking energy: -150.267 Base-Backbone interact. energy: 5.383 local terms energy: -199.938055 where: bonds (distance) C4'-P energy: -39.619 bonds (distance) P-C4' energy: -47.660 flat angles C4'-P-C4' energy: -35.626 flat angles P-C4'-P energy: -35.250 tors. eta vs tors. theta energy: -41.782 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 351 Temperature: 1.100000 Total energy: -709.794321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.794321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.594321 (E_RNA) where: Base-Base interactions energy: -394.357 where: short stacking energy: -148.115 Base-Backbone interact. energy: 4.718 local terms energy: -195.956044 where: bonds (distance) C4'-P energy: -39.281 bonds (distance) P-C4' energy: -46.809 flat angles C4'-P-C4' energy: -35.986 flat angles P-C4'-P energy: -31.325 tors. eta vs tors. theta energy: -42.556 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 351 Temperature: 1.150000 Total energy: -711.858085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.858085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.658085 (E_RNA) where: Base-Base interactions energy: -397.865 where: short stacking energy: -145.309 Base-Backbone interact. energy: 4.242 local terms energy: -194.034639 where: bonds (distance) C4'-P energy: -38.298 bonds (distance) P-C4' energy: -47.915 flat angles C4'-P-C4' energy: -36.115 flat angles P-C4'-P energy: -31.471 tors. eta vs tors. theta energy: -40.235 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 351 Temperature: 1.200000 Total energy: -706.964053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.964053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.764053 (E_RNA) where: Base-Base interactions energy: -389.772 where: short stacking energy: -141.566 Base-Backbone interact. energy: 4.698 local terms energy: -197.689432 where: bonds (distance) C4'-P energy: -38.688 bonds (distance) P-C4' energy: -47.428 flat angles C4'-P-C4' energy: -36.124 flat angles P-C4'-P energy: -33.503 tors. eta vs tors. theta energy: -41.946 Dist. restrs. and SS energy: -124.200 (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: 10 ===================================== Write number: 351 Temperature: 1.250000 Total energy: -702.495687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.495687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.295687 (E_RNA) where: Base-Base interactions energy: -392.465 where: short stacking energy: -149.033 Base-Backbone interact. energy: 5.478 local terms energy: -191.308282 where: bonds (distance) C4'-P energy: -38.394 bonds (distance) P-C4' energy: -44.025 flat angles C4'-P-C4' energy: -35.489 flat angles P-C4'-P energy: -33.524 tors. eta vs tors. theta energy: -39.876 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 351 Temperature: 1.300000 Total energy: -711.095885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.095885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.895885 (E_RNA) where: Base-Base interactions energy: -395.105 where: short stacking energy: -152.852 Base-Backbone interact. energy: 5.312 local terms energy: -197.102836 where: bonds (distance) C4'-P energy: -39.495 bonds (distance) P-C4' energy: -46.614 flat angles C4'-P-C4' energy: -34.178 flat angles P-C4'-P energy: -33.239 tors. eta vs tors. theta energy: -43.577 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 351 Temperature: 1.350000 Total energy: -699.993163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.993163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.793163 (E_RNA) where: Base-Base interactions energy: -385.786 where: short stacking energy: -144.900 Base-Backbone interact. energy: 5.135 local terms energy: -195.141995 where: bonds (distance) C4'-P energy: -39.583 bonds (distance) P-C4' energy: -47.660 flat angles C4'-P-C4' energy: -34.434 flat angles P-C4'-P energy: -34.208 tors. eta vs tors. theta energy: -39.257 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 352 Temperature: 0.900000 Total energy: -712.618628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.618628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.418628 (E_RNA) where: Base-Base interactions energy: -392.696 where: short stacking energy: -153.208 Base-Backbone interact. energy: 3.878 local terms energy: -199.601254 where: bonds (distance) C4'-P energy: -40.071 bonds (distance) P-C4' energy: -47.259 flat angles C4'-P-C4' energy: -35.935 flat angles P-C4'-P energy: -34.233 tors. eta vs tors. theta energy: -42.104 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 352 Temperature: 0.950000 Total energy: -722.065609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.065609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.865609 (E_RNA) where: Base-Base interactions energy: -406.953 where: short stacking energy: -149.220 Base-Backbone interact. energy: 4.914 local terms energy: -195.826248 where: bonds (distance) C4'-P energy: -39.317 bonds (distance) P-C4' energy: -47.685 flat angles C4'-P-C4' energy: -34.135 flat angles P-C4'-P energy: -34.731 tors. eta vs tors. theta energy: -39.958 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 352 Temperature: 1.000000 Total energy: -717.083749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.083749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.883749 (E_RNA) where: Base-Base interactions energy: -397.271 where: short stacking energy: -152.606 Base-Backbone interact. energy: 3.968 local terms energy: -199.580327 where: bonds (distance) C4'-P energy: -39.761 bonds (distance) P-C4' energy: -46.869 flat angles C4'-P-C4' energy: -36.435 flat angles P-C4'-P energy: -34.631 tors. eta vs tors. theta energy: -41.885 Dist. restrs. and SS energy: -124.200 (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: 1 ===================================== Write number: 352 Temperature: 1.050000 Total energy: -710.283774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.283774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.083774 (E_RNA) where: Base-Base interactions energy: -394.516 where: short stacking energy: -150.501 Base-Backbone interact. energy: 5.390 local terms energy: -196.958090 where: bonds (distance) C4'-P energy: -39.950 bonds (distance) P-C4' energy: -47.943 flat angles C4'-P-C4' energy: -34.369 flat angles P-C4'-P energy: -33.512 tors. eta vs tors. theta energy: -41.184 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 352 Temperature: 1.100000 Total energy: -704.189481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.189481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.989481 (E_RNA) where: Base-Base interactions energy: -391.979 where: short stacking energy: -149.661 Base-Backbone interact. energy: 5.411 local terms energy: -193.421500 where: bonds (distance) C4'-P energy: -39.317 bonds (distance) P-C4' energy: -46.765 flat angles C4'-P-C4' energy: -34.678 flat angles P-C4'-P energy: -30.619 tors. eta vs tors. theta energy: -42.043 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. 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: -709.814697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.814697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.614697 (E_RNA) where: Base-Base interactions energy: -393.841 where: short stacking energy: -145.636 Base-Backbone interact. energy: 5.400 local terms energy: -197.174106 where: bonds (distance) C4'-P energy: -40.046 bonds (distance) P-C4' energy: -46.769 flat angles C4'-P-C4' energy: -35.687 flat angles P-C4'-P energy: -31.193 tors. eta vs tors. theta energy: -43.480 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 352 Temperature: 1.200000 Total energy: -703.797017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.797017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.597017 (E_RNA) where: Base-Base interactions energy: -387.919 where: short stacking energy: -143.041 Base-Backbone interact. energy: 5.402 local terms energy: -197.079861 where: bonds (distance) C4'-P energy: -39.343 bonds (distance) P-C4' energy: -46.480 flat angles C4'-P-C4' energy: -34.744 flat angles P-C4'-P energy: -33.913 tors. eta vs tors. theta energy: -42.600 Dist. restrs. and SS energy: -124.200 (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: 5 ===================================== Write number: 352 Temperature: 1.250000 Total energy: -701.202704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.202704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.002704 (E_RNA) where: Base-Base interactions energy: -387.532 where: short stacking energy: -144.372 Base-Backbone interact. energy: 5.129 local terms energy: -194.600452 where: bonds (distance) C4'-P energy: -39.317 bonds (distance) P-C4' energy: -47.685 flat angles C4'-P-C4' energy: -33.678 flat angles P-C4'-P energy: -33.619 tors. eta vs tors. theta energy: -40.302 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 352 Temperature: 1.300000 Total energy: -701.725569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.725569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.525569 (E_RNA) where: Base-Base interactions energy: -395.663 where: short stacking energy: -145.348 Base-Backbone interact. energy: 5.330 local terms energy: -187.192698 where: bonds (distance) C4'-P energy: -34.121 bonds (distance) P-C4' energy: -45.406 flat angles C4'-P-C4' energy: -34.980 flat angles P-C4'-P energy: -32.453 tors. eta vs tors. theta energy: -40.232 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 352 Temperature: 1.350000 Total energy: -710.631119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.631119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.431119 (E_RNA) where: Base-Base interactions energy: -394.554 where: short stacking energy: -151.740 Base-Backbone interact. energy: 5.340 local terms energy: -197.217520 where: bonds (distance) C4'-P energy: -37.575 bonds (distance) P-C4' energy: -46.403 flat angles C4'-P-C4' energy: -36.185 flat angles P-C4'-P energy: -33.950 tors. eta vs tors. theta energy: -43.104 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 353 Temperature: 0.900000 Total energy: -721.093413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.093413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.893413 (E_RNA) where: Base-Base interactions energy: -405.359 where: short stacking energy: -148.812 Base-Backbone interact. energy: 5.262 local terms energy: -196.796401 where: bonds (distance) C4'-P energy: -39.069 bonds (distance) P-C4' energy: -47.689 flat angles C4'-P-C4' energy: -34.061 flat angles P-C4'-P energy: -31.910 tors. eta vs tors. theta energy: -44.068 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 353 Temperature: 0.950000 Total energy: -713.455472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.455472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.255472 (E_RNA) where: Base-Base interactions energy: -397.619 where: short stacking energy: -152.034 Base-Backbone interact. energy: 6.030 local terms energy: -197.666700 where: bonds (distance) C4'-P energy: -39.938 bonds (distance) P-C4' energy: -46.872 flat angles C4'-P-C4' energy: -35.207 flat angles P-C4'-P energy: -30.991 tors. eta vs tors. theta energy: -44.659 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 353 Temperature: 1.000000 Total energy: -718.576064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.576064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.376064 (E_RNA) where: Base-Base interactions energy: -407.314 where: short stacking energy: -148.775 Base-Backbone interact. energy: 5.776 local terms energy: -192.837949 where: bonds (distance) C4'-P energy: -40.108 bonds (distance) P-C4' energy: -46.987 flat angles C4'-P-C4' energy: -33.647 flat angles P-C4'-P energy: -32.750 tors. eta vs tors. theta energy: -39.347 Dist. restrs. and SS energy: -124.200 (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: 1 ===================================== Write number: 353 Temperature: 1.050000 Total energy: -709.452475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.452475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.252475 (E_RNA) where: Base-Base interactions energy: -396.214 where: short stacking energy: -151.756 Base-Backbone interact. energy: 5.884 local terms energy: -194.922591 where: bonds (distance) C4'-P energy: -39.831 bonds (distance) P-C4' energy: -47.918 flat angles C4'-P-C4' energy: -35.020 flat angles P-C4'-P energy: -29.440 tors. eta vs tors. theta energy: -42.714 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 353 Temperature: 1.100000 Total energy: -712.832777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.832777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.632777 (E_RNA) where: Base-Base interactions energy: -396.044 where: short stacking energy: -145.800 Base-Backbone interact. energy: 5.351 local terms energy: -197.939985 where: bonds (distance) C4'-P energy: -39.574 bonds (distance) P-C4' energy: -47.943 flat angles C4'-P-C4' energy: -35.497 flat angles P-C4'-P energy: -34.399 tors. eta vs tors. theta energy: -40.527 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 353 Temperature: 1.150000 Total energy: -708.413089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.413089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.213089 (E_RNA) where: Base-Base interactions energy: -391.646 where: short stacking energy: -154.791 Base-Backbone interact. energy: 5.401 local terms energy: -197.968011 where: bonds (distance) C4'-P energy: -39.893 bonds (distance) P-C4' energy: -47.943 flat angles C4'-P-C4' energy: -34.947 flat angles P-C4'-P energy: -31.535 tors. eta vs tors. theta energy: -43.650 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 353 Temperature: 1.200000 Total energy: -710.483549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.483549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.283549 (E_RNA) where: Base-Base interactions energy: -399.998 where: short stacking energy: -154.296 Base-Backbone interact. energy: 4.883 local terms energy: -191.168977 where: bonds (distance) C4'-P energy: -37.533 bonds (distance) P-C4' energy: -43.212 flat angles C4'-P-C4' energy: -36.895 flat angles P-C4'-P energy: -31.782 tors. eta vs tors. theta energy: -41.746 Dist. restrs. and SS energy: -124.200 (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: 2 ===================================== Write number: 353 Temperature: 1.250000 Total energy: -712.357508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.357508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.157508 (E_RNA) where: Base-Base interactions energy: -398.483 where: short stacking energy: -149.230 Base-Backbone interact. energy: 5.288 local terms energy: -194.962471 where: bonds (distance) C4'-P energy: -39.823 bonds (distance) P-C4' energy: -47.259 flat angles C4'-P-C4' energy: -32.532 flat angles P-C4'-P energy: -33.550 tors. eta vs tors. theta energy: -41.797 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 353 Temperature: 1.300000 Total energy: -699.621748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.621748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.421748 (E_RNA) where: Base-Base interactions energy: -386.295 where: short stacking energy: -147.813 Base-Backbone interact. energy: 5.255 local terms energy: -194.381946 where: bonds (distance) C4'-P energy: -38.585 bonds (distance) P-C4' energy: -47.235 flat angles C4'-P-C4' energy: -35.852 flat angles P-C4'-P energy: -32.052 tors. eta vs tors. theta energy: -40.659 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 353 Temperature: 1.350000 Total energy: -698.734129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.734129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.534129 (E_RNA) where: Base-Base interactions energy: -388.829 where: short stacking energy: -148.628 Base-Backbone interact. energy: 5.156 local terms energy: -190.860384 where: bonds (distance) C4'-P energy: -33.803 bonds (distance) P-C4' energy: -46.977 flat angles C4'-P-C4' energy: -36.756 flat angles P-C4'-P energy: -32.569 tors. eta vs tors. theta energy: -40.755 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 354 Temperature: 0.900000 Total energy: -713.090745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.090745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.890745 (E_RNA) where: Base-Base interactions energy: -400.430 where: short stacking energy: -150.084 Base-Backbone interact. energy: 5.477 local terms energy: -193.937975 where: bonds (distance) C4'-P energy: -39.637 bonds (distance) P-C4' energy: -47.238 flat angles C4'-P-C4' energy: -34.991 flat angles P-C4'-P energy: -30.529 tors. eta vs tors. theta energy: -41.544 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 354 Temperature: 0.950000 Total energy: -715.813790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.813790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.613790 (E_RNA) where: Base-Base interactions energy: -397.927 where: short stacking energy: -155.114 Base-Backbone interact. energy: 5.116 local terms energy: -198.802313 where: bonds (distance) C4'-P energy: -39.554 bonds (distance) P-C4' energy: -46.614 flat angles C4'-P-C4' energy: -36.337 flat angles P-C4'-P energy: -32.934 tors. eta vs tors. theta energy: -43.363 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 354 Temperature: 1.000000 Total energy: -707.546750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.546750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.346750 (E_RNA) where: Base-Base interactions energy: -390.160 where: short stacking energy: -151.772 Base-Backbone interact. energy: 5.090 local terms energy: -198.276499 where: bonds (distance) C4'-P energy: -39.814 bonds (distance) P-C4' energy: -47.939 flat angles C4'-P-C4' energy: -35.124 flat angles P-C4'-P energy: -32.612 tors. eta vs tors. theta energy: -42.787 Dist. restrs. and SS energy: -124.200 (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: 354 Temperature: 1.050000 Total energy: -718.015624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.015624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.815624 (E_RNA) where: Base-Base interactions energy: -395.249 where: short stacking energy: -154.288 Base-Backbone interact. energy: 2.685 local terms energy: -201.250665 where: bonds (distance) C4'-P energy: -39.583 bonds (distance) P-C4' energy: -47.946 flat angles C4'-P-C4' energy: -35.650 flat angles P-C4'-P energy: -34.646 tors. eta vs tors. theta energy: -43.426 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 354 Temperature: 1.100000 Total energy: -712.794940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.794940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.594940 (E_RNA) where: Base-Base interactions energy: -395.044 where: short stacking energy: -157.211 Base-Backbone interact. energy: 5.956 local terms energy: -199.507023 where: bonds (distance) C4'-P energy: -40.464 bonds (distance) P-C4' energy: -47.496 flat angles C4'-P-C4' energy: -36.170 flat angles P-C4'-P energy: -33.111 tors. eta vs tors. theta energy: -42.266 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 354 Temperature: 1.150000 Total energy: -707.767904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.767904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.567904 (E_RNA) where: Base-Base interactions energy: -395.536 where: short stacking energy: -148.409 Base-Backbone interact. energy: 5.430 local terms energy: -193.462101 where: bonds (distance) C4'-P energy: -38.899 bonds (distance) P-C4' energy: -47.259 flat angles C4'-P-C4' energy: -34.450 flat angles P-C4'-P energy: -30.135 tors. eta vs tors. theta energy: -42.718 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 354 Temperature: 1.200000 Total energy: -706.531129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.531129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.331129 (E_RNA) where: Base-Base interactions energy: -394.595 where: short stacking energy: -144.250 Base-Backbone interact. energy: 5.633 local terms energy: -193.369657 where: bonds (distance) C4'-P energy: -38.506 bonds (distance) P-C4' energy: -47.474 flat angles C4'-P-C4' energy: -35.558 flat angles P-C4'-P energy: -32.583 tors. eta vs tors. theta energy: -39.250 Dist. restrs. and SS energy: -124.200 (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: 4 ===================================== Write number: 354 Temperature: 1.250000 Total energy: -708.479381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.479381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.279381 (E_RNA) where: Base-Base interactions energy: -395.801 where: short stacking energy: -156.882 Base-Backbone interact. energy: 5.411 local terms energy: -193.889924 where: bonds (distance) C4'-P energy: -39.330 bonds (distance) P-C4' energy: -46.192 flat angles C4'-P-C4' energy: -31.852 flat angles P-C4'-P energy: -32.970 tors. eta vs tors. theta energy: -43.546 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 354 Temperature: 1.300000 Total energy: -698.375867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.375867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.175867 (E_RNA) where: Base-Base interactions energy: -387.778 where: short stacking energy: -151.944 Base-Backbone interact. energy: 5.468 local terms energy: -191.865790 where: bonds (distance) C4'-P energy: -38.432 bonds (distance) P-C4' energy: -47.164 flat angles C4'-P-C4' energy: -33.416 flat angles P-C4'-P energy: -31.022 tors. eta vs tors. theta energy: -41.832 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 354 Temperature: 1.350000 Total energy: -704.309688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.309688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.109688 (E_RNA) where: Base-Base interactions energy: -387.410 where: short stacking energy: -148.332 Base-Backbone interact. energy: 5.013 local terms energy: -197.712278 where: bonds (distance) C4'-P energy: -39.938 bonds (distance) P-C4' energy: -46.290 flat angles C4'-P-C4' energy: -35.565 flat angles P-C4'-P energy: -33.610 tors. eta vs tors. theta energy: -42.309 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 355 Temperature: 0.900000 Total energy: -713.157107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.157107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.957107 (E_RNA) where: Base-Base interactions energy: -393.992 where: short stacking energy: -152.591 Base-Backbone interact. energy: 4.641 local terms energy: -199.606771 where: bonds (distance) C4'-P energy: -39.015 bonds (distance) P-C4' energy: -47.449 flat angles C4'-P-C4' energy: -36.710 flat angles P-C4'-P energy: -34.574 tors. eta vs tors. theta energy: -41.858 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 355 Temperature: 0.950000 Total energy: -708.771654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.771654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.571654 (E_RNA) where: Base-Base interactions energy: -392.578 where: short stacking energy: -154.778 Base-Backbone interact. energy: 5.280 local terms energy: -197.273977 where: bonds (distance) C4'-P energy: -39.831 bonds (distance) P-C4' energy: -47.027 flat angles C4'-P-C4' energy: -34.225 flat angles P-C4'-P energy: -33.107 tors. eta vs tors. theta energy: -43.085 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 355 Temperature: 1.000000 Total energy: -714.663804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.663804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.463804 (E_RNA) where: Base-Base interactions energy: -399.056 where: short stacking energy: -151.091 Base-Backbone interact. energy: 4.752 local terms energy: -196.160005 where: bonds (distance) C4'-P energy: -36.884 bonds (distance) P-C4' energy: -47.685 flat angles C4'-P-C4' energy: -36.286 flat angles P-C4'-P energy: -31.504 tors. eta vs tors. theta energy: -43.801 Dist. restrs. and SS energy: -124.200 (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: 355 Temperature: 1.050000 Total energy: -713.631017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.631017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.431017 (E_RNA) where: Base-Base interactions energy: -397.710 where: short stacking energy: -153.609 Base-Backbone interact. energy: 5.456 local terms energy: -197.176951 where: bonds (distance) C4'-P energy: -39.752 bonds (distance) P-C4' energy: -46.189 flat angles C4'-P-C4' energy: -36.750 flat angles P-C4'-P energy: -32.897 tors. eta vs tors. theta energy: -41.590 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 355 Temperature: 1.100000 Total energy: -714.992387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.992387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.792387 (E_RNA) where: Base-Base interactions energy: -402.500 where: short stacking energy: -148.479 Base-Backbone interact. energy: 5.843 local terms energy: -194.135233 where: bonds (distance) C4'-P energy: -38.895 bonds (distance) P-C4' energy: -45.642 flat angles C4'-P-C4' energy: -36.484 flat angles P-C4'-P energy: -31.855 tors. eta vs tors. theta energy: -41.259 Dist. restrs. and SS energy: -124.200 (S_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: 355 Temperature: 1.150000 Total energy: -711.400190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.400190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.200190 (E_RNA) where: Base-Base interactions energy: -397.129 where: short stacking energy: -150.735 Base-Backbone interact. energy: 5.367 local terms energy: -195.438747 where: bonds (distance) C4'-P energy: -40.063 bonds (distance) P-C4' energy: -47.664 flat angles C4'-P-C4' energy: -35.320 flat angles P-C4'-P energy: -29.590 tors. eta vs tors. theta energy: -42.803 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 355 Temperature: 1.200000 Total energy: -711.195905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.195905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.995905 (E_RNA) where: Base-Base interactions energy: -394.023 where: short stacking energy: -152.598 Base-Backbone interact. energy: 5.293 local terms energy: -198.266439 where: bonds (distance) C4'-P energy: -40.063 bonds (distance) P-C4' energy: -47.496 flat angles C4'-P-C4' energy: -36.112 flat angles P-C4'-P energy: -32.372 tors. eta vs tors. theta energy: -42.224 Dist. restrs. and SS energy: -124.200 (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: 5 ===================================== Write number: 355 Temperature: 1.250000 Total energy: -705.258635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.258635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.058635 (E_RNA) where: Base-Base interactions energy: -392.299 where: short stacking energy: -143.875 Base-Backbone interact. energy: 5.424 local terms energy: -194.183294 where: bonds (distance) C4'-P energy: -38.112 bonds (distance) P-C4' energy: -47.660 flat angles C4'-P-C4' energy: -34.669 flat angles P-C4'-P energy: -33.682 tors. eta vs tors. theta energy: -40.059 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 355 Temperature: 1.300000 Total energy: -693.518079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.518079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.318079 (E_RNA) where: Base-Base interactions energy: -382.320 where: short stacking energy: -143.726 Base-Backbone interact. energy: 5.459 local terms energy: -192.457867 where: bonds (distance) C4'-P energy: -37.798 bonds (distance) P-C4' energy: -47.946 flat angles C4'-P-C4' energy: -32.963 flat angles P-C4'-P energy: -33.656 tors. eta vs tors. theta energy: -40.095 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 355 Temperature: 1.350000 Total energy: -702.158688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.158688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.958688 (E_RNA) where: Base-Base interactions energy: -388.899 where: short stacking energy: -146.085 Base-Backbone interact. energy: 5.153 local terms energy: -194.211870 where: bonds (distance) C4'-P energy: -38.626 bonds (distance) P-C4' energy: -47.667 flat angles C4'-P-C4' energy: -36.591 flat angles P-C4'-P energy: -32.036 tors. eta vs tors. theta energy: -39.292 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 356 Temperature: 0.900000 Total energy: -711.612721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.612721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.412721 (E_RNA) where: Base-Base interactions energy: -397.868 where: short stacking energy: -147.306 Base-Backbone interact. energy: 4.735 local terms energy: -194.279867 where: bonds (distance) C4'-P energy: -38.622 bonds (distance) P-C4' energy: -47.939 flat angles C4'-P-C4' energy: -34.304 flat angles P-C4'-P energy: -31.925 tors. eta vs tors. theta energy: -41.490 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 356 Temperature: 0.950000 Total energy: -717.809829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.809829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.609829 (E_RNA) where: Base-Base interactions energy: -403.089 where: short stacking energy: -149.335 Base-Backbone interact. energy: 5.200 local terms energy: -195.720208 where: bonds (distance) C4'-P energy: -39.201 bonds (distance) P-C4' energy: -47.161 flat angles C4'-P-C4' energy: -35.369 flat angles P-C4'-P energy: -33.092 tors. eta vs tors. theta energy: -40.898 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 356 Temperature: 1.000000 Total energy: -711.810621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.810621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.610621 (E_RNA) where: Base-Base interactions energy: -394.892 where: short stacking energy: -150.246 Base-Backbone interact. energy: 4.715 local terms energy: -197.434154 where: bonds (distance) C4'-P energy: -39.602 bonds (distance) P-C4' energy: -45.406 flat angles C4'-P-C4' energy: -36.092 flat angles P-C4'-P energy: -32.978 tors. eta vs tors. theta energy: -43.355 Dist. restrs. and SS energy: -124.200 (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: 7 ===================================== Write number: 356 Temperature: 1.050000 Total energy: -716.003182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.003182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.803182 (E_RNA) where: Base-Base interactions energy: -399.391 where: short stacking energy: -147.684 Base-Backbone interact. energy: 4.132 local terms energy: -196.544297 where: bonds (distance) C4'-P energy: -40.001 bonds (distance) P-C4' energy: -46.931 flat angles C4'-P-C4' energy: -34.295 flat angles P-C4'-P energy: -31.769 tors. eta vs tors. theta energy: -43.548 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 356 Temperature: 1.100000 Total energy: -712.583786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.583786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.383786 (E_RNA) where: Base-Base interactions energy: -397.179 where: short stacking energy: -153.250 Base-Backbone interact. energy: 5.300 local terms energy: -196.504701 where: bonds (distance) C4'-P energy: -38.568 bonds (distance) P-C4' energy: -47.682 flat angles C4'-P-C4' energy: -36.395 flat angles P-C4'-P energy: -30.952 tors. eta vs tors. theta energy: -42.908 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 356 Temperature: 1.150000 Total energy: -702.865482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.865482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.665482 (E_RNA) where: Base-Base interactions energy: -390.446 where: short stacking energy: -144.065 Base-Backbone interact. energy: 6.337 local terms energy: -194.557123 where: bonds (distance) C4'-P energy: -38.448 bonds (distance) P-C4' energy: -46.618 flat angles C4'-P-C4' energy: -36.210 flat angles P-C4'-P energy: -31.438 tors. eta vs tors. theta energy: -41.844 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 356 Temperature: 1.200000 Total energy: -708.948119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.948119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.748119 (E_RNA) where: Base-Base interactions energy: -396.241 where: short stacking energy: -151.830 Base-Backbone interact. energy: 5.319 local terms energy: -193.826113 where: bonds (distance) C4'-P energy: -36.523 bonds (distance) P-C4' energy: -47.657 flat angles C4'-P-C4' energy: -34.759 flat angles P-C4'-P energy: -32.424 tors. eta vs tors. theta energy: -42.464 Dist. restrs. and SS energy: -124.200 (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: 6 ===================================== Write number: 356 Temperature: 1.250000 Total energy: -704.179202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.179202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.979202 (E_RNA) where: Base-Base interactions energy: -392.641 where: short stacking energy: -146.937 Base-Backbone interact. energy: 5.287 local terms energy: -192.624267 where: bonds (distance) C4'-P energy: -39.637 bonds (distance) P-C4' energy: -44.808 flat angles C4'-P-C4' energy: -36.923 flat angles P-C4'-P energy: -33.256 tors. eta vs tors. theta energy: -38.002 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 356 Temperature: 1.300000 Total energy: -695.962269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.962269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.762269 (E_RNA) where: Base-Base interactions energy: -383.883 where: short stacking energy: -144.045 Base-Backbone interact. energy: 5.319 local terms energy: -193.198402 where: bonds (distance) C4'-P energy: -38.456 bonds (distance) P-C4' energy: -47.939 flat angles C4'-P-C4' energy: -33.907 flat angles P-C4'-P energy: -32.598 tors. eta vs tors. theta energy: -40.299 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 356 Temperature: 1.350000 Total energy: -706.324892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.324892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.124892 (E_RNA) where: Base-Base interactions energy: -390.083 where: short stacking energy: -149.022 Base-Backbone interact. energy: 5.456 local terms energy: -197.497139 where: bonds (distance) C4'-P energy: -37.567 bonds (distance) P-C4' energy: -47.241 flat angles C4'-P-C4' energy: -35.338 flat angles P-C4'-P energy: -34.713 tors. eta vs tors. theta energy: -42.639 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 357 Temperature: 0.900000 Total energy: -714.986163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.986163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.786163 (E_RNA) where: Base-Base interactions energy: -398.454 where: short stacking energy: -147.284 Base-Backbone interact. energy: 5.062 local terms energy: -197.394516 where: bonds (distance) C4'-P energy: -39.309 bonds (distance) P-C4' energy: -46.931 flat angles C4'-P-C4' energy: -36.528 flat angles P-C4'-P energy: -32.202 tors. eta vs tors. theta energy: -42.425 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 357 Temperature: 0.950000 Total energy: -717.645068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.645068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.445068 (E_RNA) where: Base-Base interactions energy: -397.055 where: short stacking energy: -154.887 Base-Backbone interact. energy: 5.347 local terms energy: -201.737054 where: bonds (distance) C4'-P energy: -40.249 bonds (distance) P-C4' energy: -47.710 flat angles C4'-P-C4' energy: -36.312 flat angles P-C4'-P energy: -33.832 tors. eta vs tors. theta energy: -43.634 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 357 Temperature: 1.000000 Total energy: -724.244138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.244138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.044138 (E_RNA) where: Base-Base interactions energy: -408.006 where: short stacking energy: -149.683 Base-Backbone interact. energy: 4.841 local terms energy: -196.878429 where: bonds (distance) C4'-P energy: -39.281 bonds (distance) P-C4' energy: -47.657 flat angles C4'-P-C4' energy: -34.884 flat angles P-C4'-P energy: -32.219 tors. eta vs tors. theta energy: -42.838 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 357 Temperature: 1.050000 Total energy: -716.915629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.915629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.715629 (E_RNA) where: Base-Base interactions energy: -399.826 where: short stacking energy: -155.685 Base-Backbone interact. energy: 4.276 local terms energy: -197.165294 where: bonds (distance) C4'-P energy: -38.101 bonds (distance) P-C4' energy: -47.263 flat angles C4'-P-C4' energy: -35.797 flat angles P-C4'-P energy: -32.636 tors. eta vs tors. theta energy: -43.369 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 357 Temperature: 1.100000 Total energy: -715.453355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.453355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.253355 (E_RNA) where: Base-Base interactions energy: -395.604 where: short stacking energy: -154.627 Base-Backbone interact. energy: 5.350 local terms energy: -200.998519 where: bonds (distance) C4'-P energy: -40.340 bonds (distance) P-C4' energy: -48.182 flat angles C4'-P-C4' energy: -35.467 flat angles P-C4'-P energy: -34.103 tors. eta vs tors. theta energy: -42.906 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 357 Temperature: 1.150000 Total energy: -704.415334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.415334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.215334 (E_RNA) where: Base-Base interactions energy: -392.787 where: short stacking energy: -148.259 Base-Backbone interact. energy: 5.446 local terms energy: -192.874337 where: bonds (distance) C4'-P energy: -38.104 bonds (distance) P-C4' energy: -45.213 flat angles C4'-P-C4' energy: -35.461 flat angles P-C4'-P energy: -33.402 tors. eta vs tors. theta energy: -40.694 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 357 Temperature: 1.200000 Total energy: -705.013076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.013076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.813076 (E_RNA) where: Base-Base interactions energy: -390.387 where: short stacking energy: -147.756 Base-Backbone interact. energy: 5.322 local terms energy: -195.747545 where: bonds (distance) C4'-P energy: -36.150 bonds (distance) P-C4' energy: -48.176 flat angles C4'-P-C4' energy: -35.716 flat angles P-C4'-P energy: -33.154 tors. eta vs tors. theta energy: -42.552 Dist. restrs. and SS energy: -124.200 (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: 9 ===================================== Write number: 357 Temperature: 1.250000 Total energy: -703.707460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.707460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.507460 (E_RNA) where: Base-Base interactions energy: -392.928 where: short stacking energy: -139.384 Base-Backbone interact. energy: 5.212 local terms energy: -191.791781 where: bonds (distance) C4'-P energy: -39.255 bonds (distance) P-C4' energy: -45.171 flat angles C4'-P-C4' energy: -35.800 flat angles P-C4'-P energy: -33.591 tors. eta vs tors. theta energy: -37.975 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 357 Temperature: 1.300000 Total energy: -710.959880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.959880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.759880 (E_RNA) where: Base-Base interactions energy: -398.233 where: short stacking energy: -150.784 Base-Backbone interact. energy: 5.311 local terms energy: -193.837925 where: bonds (distance) C4'-P energy: -36.220 bonds (distance) P-C4' energy: -46.456 flat angles C4'-P-C4' energy: -35.505 flat angles P-C4'-P energy: -31.600 tors. eta vs tors. theta energy: -44.057 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 357 Temperature: 1.350000 Total energy: -702.043187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.043187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.843187 (E_RNA) where: Base-Base interactions energy: -388.417 where: short stacking energy: -140.156 Base-Backbone interact. energy: 4.901 local terms energy: -194.327299 where: bonds (distance) C4'-P energy: -39.637 bonds (distance) P-C4' energy: -47.002 flat angles C4'-P-C4' energy: -33.009 flat angles P-C4'-P energy: -32.645 tors. eta vs tors. theta energy: -42.036 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 358 Temperature: 0.900000 Total energy: -713.740861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.740861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.540861 (E_RNA) where: Base-Base interactions energy: -395.298 where: short stacking energy: -150.289 Base-Backbone interact. energy: 5.299 local terms energy: -199.541594 where: bonds (distance) C4'-P energy: -39.718 bonds (distance) P-C4' energy: -47.939 flat angles C4'-P-C4' energy: -35.161 flat angles P-C4'-P energy: -34.453 tors. eta vs tors. theta energy: -42.270 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 358 Temperature: 0.950000 Total energy: -717.211512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.211512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.011512 (E_RNA) where: Base-Base interactions energy: -403.472 where: short stacking energy: -147.968 Base-Backbone interact. energy: 4.923 local terms energy: -194.462827 where: bonds (distance) C4'-P energy: -38.403 bonds (distance) P-C4' energy: -47.220 flat angles C4'-P-C4' energy: -35.811 flat angles P-C4'-P energy: -28.560 tors. eta vs tors. theta energy: -44.469 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 358 Temperature: 1.000000 Total energy: -713.004300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.004300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.804300 (E_RNA) where: Base-Base interactions energy: -397.731 where: short stacking energy: -142.157 Base-Backbone interact. energy: 5.096 local terms energy: -196.168867 where: bonds (distance) C4'-P energy: -39.637 bonds (distance) P-C4' energy: -47.685 flat angles C4'-P-C4' energy: -35.198 flat angles P-C4'-P energy: -34.615 tors. eta vs tors. theta energy: -39.034 Dist. restrs. and SS energy: -124.200 (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: 3 ===================================== Write number: 358 Temperature: 1.050000 Total energy: -718.310820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.310820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.110820 (E_RNA) where: Base-Base interactions energy: -404.372 where: short stacking energy: -147.666 Base-Backbone interact. energy: 5.931 local terms energy: -195.669502 where: bonds (distance) C4'-P energy: -39.583 bonds (distance) P-C4' energy: -48.179 flat angles C4'-P-C4' energy: -32.910 flat angles P-C4'-P energy: -32.330 tors. eta vs tors. theta energy: -42.668 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 358 Temperature: 1.100000 Total energy: -709.399174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.399174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.199174 (E_RNA) where: Base-Base interactions energy: -396.865 where: short stacking energy: -147.492 Base-Backbone interact. energy: 5.401 local terms energy: -193.735362 where: bonds (distance) C4'-P energy: -37.128 bonds (distance) P-C4' energy: -47.946 flat angles C4'-P-C4' energy: -34.158 flat angles P-C4'-P energy: -32.765 tors. eta vs tors. theta energy: -41.738 Dist. restrs. and SS energy: -124.200 (S_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: 358 Temperature: 1.150000 Total energy: -714.786943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.786943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.586943 (E_RNA) where: Base-Base interactions energy: -402.180 where: short stacking energy: -144.629 Base-Backbone interact. energy: 5.468 local terms energy: -193.874799 where: bonds (distance) C4'-P energy: -39.036 bonds (distance) P-C4' energy: -45.685 flat angles C4'-P-C4' energy: -36.413 flat angles P-C4'-P energy: -33.113 tors. eta vs tors. theta energy: -39.627 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 358 Temperature: 1.200000 Total energy: -713.700023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.700023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.500023 (E_RNA) where: Base-Base interactions energy: -398.508 where: short stacking energy: -146.073 Base-Backbone interact. energy: 5.150 local terms energy: -196.142673 where: bonds (distance) C4'-P energy: -38.597 bonds (distance) P-C4' energy: -47.943 flat angles C4'-P-C4' energy: -35.785 flat angles P-C4'-P energy: -31.970 tors. eta vs tors. theta energy: -41.847 Dist. restrs. and SS energy: -124.200 (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: 10 ===================================== Write number: 358 Temperature: 1.250000 Total energy: -708.465498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.465498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.265498 (E_RNA) where: Base-Base interactions energy: -393.479 where: short stacking energy: -148.855 Base-Backbone interact. energy: 5.322 local terms energy: -196.108415 where: bonds (distance) C4'-P energy: -38.038 bonds (distance) P-C4' energy: -47.682 flat angles C4'-P-C4' energy: -36.462 flat angles P-C4'-P energy: -33.555 tors. eta vs tors. theta energy: -40.371 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 358 Temperature: 1.300000 Total energy: -704.988511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.988511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.788511 (E_RNA) where: Base-Base interactions energy: -395.316 where: short stacking energy: -145.810 Base-Backbone interact. energy: 6.565 local terms energy: -192.037489 where: bonds (distance) C4'-P energy: -37.309 bonds (distance) P-C4' energy: -47.502 flat angles C4'-P-C4' energy: -33.372 flat angles P-C4'-P energy: -31.549 tors. eta vs tors. theta energy: -42.305 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 358 Temperature: 1.350000 Total energy: -699.080774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.080774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.880774 (E_RNA) where: Base-Base interactions energy: -389.416 where: short stacking energy: -140.762 Base-Backbone interact. energy: 5.337 local terms energy: -190.802010 where: bonds (distance) C4'-P energy: -38.759 bonds (distance) P-C4' energy: -48.179 flat angles C4'-P-C4' energy: -36.388 flat angles P-C4'-P energy: -26.991 tors. eta vs tors. theta energy: -40.486 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 359 Temperature: 0.900000 Total energy: -716.005488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.005488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.805488 (E_RNA) where: Base-Base interactions energy: -398.649 where: short stacking energy: -150.542 Base-Backbone interact. energy: 4.974 local terms energy: -198.130473 where: bonds (distance) C4'-P energy: -39.823 bonds (distance) P-C4' energy: -47.710 flat angles C4'-P-C4' energy: -34.803 flat angles P-C4'-P energy: -31.793 tors. eta vs tors. theta energy: -44.001 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 359 Temperature: 0.950000 Total energy: -712.649294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.649294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.449294 (E_RNA) where: Base-Base interactions energy: -398.173 where: short stacking energy: -149.846 Base-Backbone interact. energy: 5.403 local terms energy: -195.679502 where: bonds (distance) C4'-P energy: -37.372 bonds (distance) P-C4' energy: -46.643 flat angles C4'-P-C4' energy: -36.488 flat angles P-C4'-P energy: -30.887 tors. eta vs tors. theta energy: -44.290 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 359 Temperature: 1.000000 Total energy: -710.347592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.347592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.147592 (E_RNA) where: Base-Base interactions energy: -397.833 where: short stacking energy: -144.531 Base-Backbone interact. energy: 5.405 local terms energy: -193.719017 where: bonds (distance) C4'-P energy: -38.154 bonds (distance) P-C4' energy: -46.378 flat angles C4'-P-C4' energy: -36.018 flat angles P-C4'-P energy: -32.693 tors. eta vs tors. theta energy: -40.476 Dist. restrs. and SS energy: -124.200 (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: 3 ===================================== Write number: 359 Temperature: 1.050000 Total energy: -704.508785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.508785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.308785 (E_RNA) where: Base-Base interactions energy: -390.670 where: short stacking energy: -147.172 Base-Backbone interact. energy: 5.379 local terms energy: -195.018432 where: bonds (distance) C4'-P energy: -39.289 bonds (distance) P-C4' energy: -47.689 flat angles C4'-P-C4' energy: -36.594 flat angles P-C4'-P energy: -32.202 tors. eta vs tors. theta energy: -39.245 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 359 Temperature: 1.100000 Total energy: -714.441531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.441531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.241531 (E_RNA) where: Base-Base interactions energy: -397.965 where: short stacking energy: -154.467 Base-Backbone interact. energy: 4.984 local terms energy: -197.260399 where: bonds (distance) C4'-P energy: -37.967 bonds (distance) P-C4' energy: -47.943 flat angles C4'-P-C4' energy: -36.282 flat angles P-C4'-P energy: -32.523 tors. eta vs tors. theta energy: -42.546 Dist. restrs. and SS energy: -124.200 (S_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: 359 Temperature: 1.150000 Total energy: -718.870406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.870406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.670406 (E_RNA) where: Base-Base interactions energy: -405.923 where: short stacking energy: -148.457 Base-Backbone interact. energy: 5.166 local terms energy: -193.913034 where: bonds (distance) C4'-P energy: -39.023 bonds (distance) P-C4' energy: -45.924 flat angles C4'-P-C4' energy: -33.743 flat angles P-C4'-P energy: -33.922 tors. eta vs tors. theta energy: -41.300 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 359 Temperature: 1.200000 Total energy: -704.349492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.349492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.149492 (E_RNA) where: Base-Base interactions energy: -391.662 where: short stacking energy: -145.295 Base-Backbone interact. energy: 4.777 local terms energy: -193.265119 where: bonds (distance) C4'-P energy: -39.521 bonds (distance) P-C4' energy: -45.303 flat angles C4'-P-C4' energy: -35.597 flat angles P-C4'-P energy: -32.642 tors. eta vs tors. theta energy: -40.204 Dist. restrs. and SS energy: -124.200 (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: 4 ===================================== Write number: 359 Temperature: 1.250000 Total energy: -711.622356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.622356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.422356 (E_RNA) where: Base-Base interactions energy: -395.184 where: short stacking energy: -146.723 Base-Backbone interact. energy: 5.339 local terms energy: -197.577269 where: bonds (distance) C4'-P energy: -39.930 bonds (distance) P-C4' energy: -47.685 flat angles C4'-P-C4' energy: -36.390 flat angles P-C4'-P energy: -33.334 tors. eta vs tors. theta energy: -40.238 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 359 Temperature: 1.300000 Total energy: -705.183395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.183395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.983395 (E_RNA) where: Base-Base interactions energy: -390.798 where: short stacking energy: -150.105 Base-Backbone interact. energy: 5.340 local terms energy: -195.525844 where: bonds (distance) C4'-P energy: -35.661 bonds (distance) P-C4' energy: -47.492 flat angles C4'-P-C4' energy: -35.617 flat angles P-C4'-P energy: -35.072 tors. eta vs tors. theta energy: -41.684 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 359 Temperature: 1.350000 Total energy: -698.952770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.952770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.752770 (E_RNA) where: Base-Base interactions energy: -384.227 where: short stacking energy: -145.361 Base-Backbone interact. energy: 5.300 local terms energy: -195.826155 where: bonds (distance) C4'-P energy: -39.611 bonds (distance) P-C4' energy: -47.195 flat angles C4'-P-C4' energy: -35.217 flat angles P-C4'-P energy: -33.144 tors. eta vs tors. theta energy: -40.660 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 360 Temperature: 0.900000 Total energy: -715.111855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.111855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.911855 (E_RNA) where: Base-Base interactions energy: -396.625 where: short stacking energy: -153.892 Base-Backbone interact. energy: 5.238 local terms energy: -199.524654 where: bonds (distance) C4'-P energy: -38.874 bonds (distance) P-C4' energy: -47.939 flat angles C4'-P-C4' energy: -34.976 flat angles P-C4'-P energy: -34.921 tors. eta vs tors. theta energy: -42.813 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 360 Temperature: 0.950000 Total energy: -711.843220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.843220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.643220 (E_RNA) where: Base-Base interactions energy: -395.368 where: short stacking energy: -152.266 Base-Backbone interact. energy: 5.474 local terms energy: -197.748465 where: bonds (distance) C4'-P energy: -40.124 bonds (distance) P-C4' energy: -47.943 flat angles C4'-P-C4' energy: -36.139 flat angles P-C4'-P energy: -29.475 tors. eta vs tors. theta energy: -44.068 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 360 Temperature: 1.000000 Total energy: -716.077034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.077034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.877034 (E_RNA) where: Base-Base interactions energy: -395.090 where: short stacking energy: -155.355 Base-Backbone interact. energy: 4.496 local terms energy: -201.283557 where: bonds (distance) C4'-P energy: -40.224 bonds (distance) P-C4' energy: -47.707 flat angles C4'-P-C4' energy: -35.647 flat angles P-C4'-P energy: -34.314 tors. eta vs tors. theta energy: -43.392 Dist. restrs. and SS energy: -124.200 (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: 3 ===================================== Write number: 360 Temperature: 1.050000 Total energy: -714.856652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.856652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.656652 (E_RNA) where: Base-Base interactions energy: -396.263 where: short stacking energy: -153.145 Base-Backbone interact. energy: 3.525 local terms energy: -197.918560 where: bonds (distance) C4'-P energy: -38.875 bonds (distance) P-C4' energy: -47.946 flat angles C4'-P-C4' energy: -34.678 flat angles P-C4'-P energy: -32.917 tors. eta vs tors. theta energy: -43.503 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 360 Temperature: 1.100000 Total energy: -715.785599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.785599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.585599 (E_RNA) where: Base-Base interactions energy: -397.116 where: short stacking energy: -153.364 Base-Backbone interact. energy: 2.799 local terms energy: -197.268979 where: bonds (distance) C4'-P energy: -38.133 bonds (distance) P-C4' energy: -47.235 flat angles C4'-P-C4' energy: -35.330 flat angles P-C4'-P energy: -33.274 tors. eta vs tors. theta energy: -43.297 Dist. restrs. and SS energy: -124.200 (S_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: 360 Temperature: 1.150000 Total energy: -710.260247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.260247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.060247 (E_RNA) where: Base-Base interactions energy: -391.147 where: short stacking energy: -152.215 Base-Backbone interact. energy: 5.717 local terms energy: -200.630386 where: bonds (distance) C4'-P energy: -39.433 bonds (distance) P-C4' energy: -47.950 flat angles C4'-P-C4' energy: -36.092 flat angles P-C4'-P energy: -33.449 tors. eta vs tors. theta energy: -43.707 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 360 Temperature: 1.200000 Total energy: -712.622620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.622620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.422620 (E_RNA) where: Base-Base interactions energy: -394.251 where: short stacking energy: -153.924 Base-Backbone interact. energy: 5.372 local terms energy: -199.543914 where: bonds (distance) C4'-P energy: -39.289 bonds (distance) P-C4' energy: -47.943 flat angles C4'-P-C4' energy: -36.642 flat angles P-C4'-P energy: -33.217 tors. eta vs tors. theta energy: -42.452 Dist. restrs. and SS energy: -124.200 (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: 360 Temperature: 1.250000 Total energy: -702.681801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.681801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.481801 (E_RNA) where: Base-Base interactions energy: -387.329 where: short stacking energy: -152.177 Base-Backbone interact. energy: 5.289 local terms energy: -196.441404 where: bonds (distance) C4'-P energy: -39.930 bonds (distance) P-C4' energy: -47.918 flat angles C4'-P-C4' energy: -35.927 flat angles P-C4'-P energy: -31.650 tors. eta vs tors. theta energy: -41.016 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 360 Temperature: 1.300000 Total energy: -713.002282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.002282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.802282 (E_RNA) where: Base-Base interactions energy: -398.621 where: short stacking energy: -154.468 Base-Backbone interact. energy: 7.150 local terms energy: -197.331290 where: bonds (distance) C4'-P energy: -38.788 bonds (distance) P-C4' energy: -47.710 flat angles C4'-P-C4' energy: -35.874 flat angles P-C4'-P energy: -32.085 tors. eta vs tors. theta energy: -42.874 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 360 Temperature: 1.350000 Total energy: -707.815677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.815677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.615677 (E_RNA) where: Base-Base interactions energy: -391.799 where: short stacking energy: -151.698 Base-Backbone interact. energy: 5.245 local terms energy: -197.062112 where: bonds (distance) C4'-P energy: -39.193 bonds (distance) P-C4' energy: -47.918 flat angles C4'-P-C4' energy: -35.846 flat angles P-C4'-P energy: -32.531 tors. eta vs tors. theta energy: -41.575 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 361 Temperature: 0.900000 Total energy: -714.188215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.188215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.988215 (E_RNA) where: Base-Base interactions energy: -395.907 where: short stacking energy: -151.383 Base-Backbone interact. energy: 4.036 local terms energy: -198.116991 where: bonds (distance) C4'-P energy: -39.317 bonds (distance) P-C4' energy: -47.692 flat angles C4'-P-C4' energy: -35.635 flat angles P-C4'-P energy: -32.657 tors. eta vs tors. theta energy: -42.815 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 361 Temperature: 0.950000 Total energy: -714.290366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.290366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.090366 (E_RNA) where: Base-Base interactions energy: -399.932 where: short stacking energy: -148.148 Base-Backbone interact. energy: 5.369 local terms energy: -195.527816 where: bonds (distance) C4'-P energy: -38.498 bonds (distance) P-C4' energy: -45.956 flat angles C4'-P-C4' energy: -34.035 flat angles P-C4'-P energy: -32.016 tors. eta vs tors. theta energy: -45.023 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 361 Temperature: 1.000000 Total energy: -716.118631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.118631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.918631 (E_RNA) where: Base-Base interactions energy: -397.965 where: short stacking energy: -151.089 Base-Backbone interact. energy: 4.757 local terms energy: -198.710593 where: bonds (distance) C4'-P energy: -39.955 bonds (distance) P-C4' energy: -47.946 flat angles C4'-P-C4' energy: -36.480 flat angles P-C4'-P energy: -30.908 tors. eta vs tors. theta energy: -43.422 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 361 Temperature: 1.050000 Total energy: -714.011374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.011374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.811374 (E_RNA) where: Base-Base interactions energy: -396.226 where: short stacking energy: -154.307 Base-Backbone interact. energy: 5.353 local terms energy: -198.937782 where: bonds (distance) C4'-P energy: -40.356 bonds (distance) P-C4' energy: -47.943 flat angles C4'-P-C4' energy: -34.496 flat angles P-C4'-P energy: -33.690 tors. eta vs tors. theta energy: -42.454 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 361 Temperature: 1.100000 Total energy: -711.254991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.254991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.054991 (E_RNA) where: Base-Base interactions energy: -396.329 where: short stacking energy: -153.606 Base-Backbone interact. energy: 5.218 local terms energy: -195.943861 where: bonds (distance) C4'-P energy: -39.317 bonds (distance) P-C4' energy: -47.660 flat angles C4'-P-C4' energy: -35.065 flat angles P-C4'-P energy: -31.950 tors. eta vs tors. theta energy: -41.951 Dist. restrs. and SS energy: -124.200 (S_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: 361 Temperature: 1.150000 Total energy: -703.798069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.798069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.598069 (E_RNA) where: Base-Base interactions energy: -391.169 where: short stacking energy: -145.192 Base-Backbone interact. energy: 5.307 local terms energy: -193.735712 where: bonds (distance) C4'-P energy: -39.201 bonds (distance) P-C4' energy: -46.643 flat angles C4'-P-C4' energy: -34.719 flat angles P-C4'-P energy: -30.717 tors. eta vs tors. theta energy: -42.456 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 361 Temperature: 1.200000 Total energy: -702.082298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.082298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.882298 (E_RNA) where: Base-Base interactions energy: -387.280 where: short stacking energy: -147.133 Base-Backbone interact. energy: 5.432 local terms energy: -196.034677 where: bonds (distance) C4'-P energy: -39.433 bonds (distance) P-C4' energy: -47.167 flat angles C4'-P-C4' energy: -36.902 flat angles P-C4'-P energy: -31.861 tors. eta vs tors. theta energy: -40.671 Dist. restrs. and SS energy: -124.200 (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: 6 ===================================== Write number: 361 Temperature: 1.250000 Total energy: -702.989459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.989459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.789459 (E_RNA) where: Base-Base interactions energy: -392.862 where: short stacking energy: -147.802 Base-Backbone interact. energy: 5.358 local terms energy: -191.285093 where: bonds (distance) C4'-P energy: -38.522 bonds (distance) P-C4' energy: -45.502 flat angles C4'-P-C4' energy: -33.952 flat angles P-C4'-P energy: -30.570 tors. eta vs tors. theta energy: -42.740 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 361 Temperature: 1.300000 Total energy: -692.538342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.538342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.338342 (E_RNA) where: Base-Base interactions energy: -380.651 where: short stacking energy: -145.640 Base-Backbone interact. energy: 5.237 local terms energy: -192.923982 where: bonds (distance) C4'-P energy: -39.955 bonds (distance) P-C4' energy: -47.393 flat angles C4'-P-C4' energy: -34.669 flat angles P-C4'-P energy: -33.924 tors. eta vs tors. theta energy: -36.982 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 361 Temperature: 1.350000 Total energy: -691.812019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.812019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.612019 (E_RNA) where: Base-Base interactions energy: -376.830 where: short stacking energy: -135.360 Base-Backbone interact. energy: 5.354 local terms energy: -196.135214 where: bonds (distance) C4'-P energy: -39.599 bonds (distance) P-C4' energy: -46.185 flat angles C4'-P-C4' energy: -36.607 flat angles P-C4'-P energy: -33.776 tors. eta vs tors. theta energy: -39.969 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 362 Temperature: 0.900000 Total energy: -712.850843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.850843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.650843 (E_RNA) where: Base-Base interactions energy: -395.658 where: short stacking energy: -149.808 Base-Backbone interact. energy: 5.556 local terms energy: -198.548710 where: bonds (distance) C4'-P energy: -38.054 bonds (distance) P-C4' energy: -47.943 flat angles C4'-P-C4' energy: -35.529 flat angles P-C4'-P energy: -32.445 tors. eta vs tors. theta energy: -44.578 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 362 Temperature: 0.950000 Total energy: -717.377794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.377794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.177794 (E_RNA) where: Base-Base interactions energy: -399.047 where: short stacking energy: -152.963 Base-Backbone interact. energy: 5.317 local terms energy: -199.447277 where: bonds (distance) C4'-P energy: -40.232 bonds (distance) P-C4' energy: -47.682 flat angles C4'-P-C4' energy: -37.289 flat angles P-C4'-P energy: -32.040 tors. eta vs tors. theta energy: -42.205 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 362 Temperature: 1.000000 Total energy: -714.514635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.514635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.314635 (E_RNA) where: Base-Base interactions energy: -396.542 where: short stacking energy: -152.810 Base-Backbone interact. energy: 5.323 local terms energy: -199.095537 where: bonds (distance) C4'-P energy: -38.109 bonds (distance) P-C4' energy: -47.946 flat angles C4'-P-C4' energy: -36.514 flat angles P-C4'-P energy: -33.283 tors. eta vs tors. theta energy: -43.244 Dist. restrs. and SS energy: -124.200 (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: 1 ===================================== Write number: 362 Temperature: 1.050000 Total energy: -713.627776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.627776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.427776 (E_RNA) where: Base-Base interactions energy: -395.489 where: short stacking energy: -152.485 Base-Backbone interact. energy: 5.345 local terms energy: -199.283067 where: bonds (distance) C4'-P energy: -39.433 bonds (distance) P-C4' energy: -47.915 flat angles C4'-P-C4' energy: -35.624 flat angles P-C4'-P energy: -34.255 tors. eta vs tors. theta energy: -42.057 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 362 Temperature: 1.100000 Total energy: -717.617585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.617585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.417585 (E_RNA) where: Base-Base interactions energy: -401.779 where: short stacking energy: -147.949 Base-Backbone interact. energy: 5.299 local terms energy: -196.937944 where: bonds (distance) C4'-P energy: -40.046 bonds (distance) P-C4' energy: -47.921 flat angles C4'-P-C4' energy: -36.763 flat angles P-C4'-P energy: -32.710 tors. eta vs tors. theta energy: -39.497 Dist. restrs. and SS energy: -124.200 (S_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: 362 Temperature: 1.150000 Total energy: -708.510874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.510874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.310874 (E_RNA) where: Base-Base interactions energy: -390.872 where: short stacking energy: -149.536 Base-Backbone interact. energy: 4.637 local terms energy: -198.075344 where: bonds (distance) C4'-P energy: -39.007 bonds (distance) P-C4' energy: -48.176 flat angles C4'-P-C4' energy: -36.302 flat angles P-C4'-P energy: -31.543 tors. eta vs tors. theta energy: -43.047 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 362 Temperature: 1.200000 Total energy: -703.497473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.497473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.297473 (E_RNA) where: Base-Base interactions energy: -390.135 where: short stacking energy: -147.017 Base-Backbone interact. energy: 5.056 local terms energy: -194.218383 where: bonds (distance) C4'-P energy: -39.317 bonds (distance) P-C4' energy: -47.477 flat angles C4'-P-C4' energy: -34.447 flat angles P-C4'-P energy: -32.582 tors. eta vs tors. theta energy: -40.396 Dist. restrs. and SS energy: -124.200 (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: 4 ===================================== Write number: 362 Temperature: 1.250000 Total energy: -695.131901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.131901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.931901 (E_RNA) where: Base-Base interactions energy: -382.433 where: short stacking energy: -149.511 Base-Backbone interact. energy: 6.736 local terms energy: -195.235084 where: bonds (distance) C4'-P energy: -37.711 bonds (distance) P-C4' energy: -47.685 flat angles C4'-P-C4' energy: -35.522 flat angles P-C4'-P energy: -34.595 tors. eta vs tors. theta energy: -39.722 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 362 Temperature: 1.300000 Total energy: -702.141065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.141065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.941065 (E_RNA) where: Base-Base interactions energy: -388.693 where: short stacking energy: -150.816 Base-Backbone interact. energy: 5.391 local terms energy: -194.639331 where: bonds (distance) C4'-P energy: -38.552 bonds (distance) P-C4' energy: -46.716 flat angles C4'-P-C4' energy: -33.987 flat angles P-C4'-P energy: -33.541 tors. eta vs tors. theta energy: -41.844 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 362 Temperature: 1.350000 Total energy: -697.011580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.011580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.811580 (E_RNA) where: Base-Base interactions energy: -384.065 where: short stacking energy: -144.153 Base-Backbone interact. energy: 5.257 local terms energy: -194.003767 where: bonds (distance) C4'-P energy: -39.495 bonds (distance) P-C4' energy: -47.259 flat angles C4'-P-C4' energy: -36.356 flat angles P-C4'-P energy: -34.014 tors. eta vs tors. theta energy: -36.880 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 363 Temperature: 0.900000 Total energy: -709.900096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.900096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.700096 (E_RNA) where: Base-Base interactions energy: -391.836 where: short stacking energy: -153.241 Base-Backbone interact. energy: 5.400 local terms energy: -199.264217 where: bonds (distance) C4'-P energy: -39.868 bonds (distance) P-C4' energy: -48.179 flat angles C4'-P-C4' energy: -36.517 flat angles P-C4'-P energy: -33.476 tors. eta vs tors. theta energy: -41.224 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 363 Temperature: 0.950000 Total energy: -717.114737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.114737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.914737 (E_RNA) where: Base-Base interactions energy: -396.794 where: short stacking energy: -155.070 Base-Backbone interact. energy: 4.197 local terms energy: -200.317066 where: bonds (distance) C4'-P energy: -40.365 bonds (distance) P-C4' energy: -47.259 flat angles C4'-P-C4' energy: -36.824 flat angles P-C4'-P energy: -33.093 tors. eta vs tors. theta energy: -42.776 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 363 Temperature: 1.000000 Total energy: -708.611396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.611396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.411396 (E_RNA) where: Base-Base interactions energy: -389.109 where: short stacking energy: -150.322 Base-Backbone interact. energy: 5.506 local terms energy: -200.807681 where: bonds (distance) C4'-P energy: -39.938 bonds (distance) P-C4' energy: -46.639 flat angles C4'-P-C4' energy: -36.389 flat angles P-C4'-P energy: -34.531 tors. eta vs tors. theta energy: -43.309 Dist. restrs. and SS energy: -124.200 (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: 3 ===================================== Write number: 363 Temperature: 1.050000 Total energy: -714.271999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.271999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.071999 (E_RNA) where: Base-Base interactions energy: -394.659 where: short stacking energy: -153.811 Base-Backbone interact. energy: 5.337 local terms energy: -200.750048 where: bonds (distance) C4'-P energy: -39.885 bonds (distance) P-C4' energy: -47.682 flat angles C4'-P-C4' energy: -35.840 flat angles P-C4'-P energy: -34.505 tors. eta vs tors. theta energy: -42.839 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 363 Temperature: 1.100000 Total energy: -717.028887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.028887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.828887 (E_RNA) where: Base-Base interactions energy: -400.211 where: short stacking energy: -154.204 Base-Backbone interact. energy: 5.378 local terms energy: -197.995631 where: bonds (distance) C4'-P energy: -38.862 bonds (distance) P-C4' energy: -47.918 flat angles C4'-P-C4' energy: -36.046 flat angles P-C4'-P energy: -33.229 tors. eta vs tors. theta energy: -41.941 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 363 Temperature: 1.150000 Total energy: -711.559535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.559535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.359535 (E_RNA) where: Base-Base interactions energy: -394.872 where: short stacking energy: -151.967 Base-Backbone interact. energy: 5.361 local terms energy: -197.848665 where: bonds (distance) C4'-P energy: -39.529 bonds (distance) P-C4' energy: -46.809 flat angles C4'-P-C4' energy: -35.383 flat angles P-C4'-P energy: -33.326 tors. eta vs tors. theta energy: -42.802 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 363 Temperature: 1.200000 Total energy: -706.743780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.743780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.543780 (E_RNA) where: Base-Base interactions energy: -392.319 where: short stacking energy: -147.723 Base-Backbone interact. energy: 5.307 local terms energy: -195.532036 where: bonds (distance) C4'-P energy: -38.730 bonds (distance) P-C4' energy: -47.492 flat angles C4'-P-C4' energy: -34.409 flat angles P-C4'-P energy: -32.303 tors. eta vs tors. theta energy: -42.598 Dist. restrs. and SS energy: -124.200 (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: 363 Temperature: 1.250000 Total energy: -702.643394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.643394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.443394 (E_RNA) where: Base-Base interactions energy: -390.812 where: short stacking energy: -149.946 Base-Backbone interact. energy: 5.357 local terms energy: -192.988490 where: bonds (distance) C4'-P energy: -38.118 bonds (distance) P-C4' energy: -46.973 flat angles C4'-P-C4' energy: -33.295 flat angles P-C4'-P energy: -32.050 tors. eta vs tors. theta energy: -42.553 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 363 Temperature: 1.300000 Total energy: -696.693604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.693604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.493604 (E_RNA) where: Base-Base interactions energy: -383.885 where: short stacking energy: -143.685 Base-Backbone interact. energy: 4.669 local terms energy: -193.277901 where: bonds (distance) C4'-P energy: -38.865 bonds (distance) P-C4' energy: -46.809 flat angles C4'-P-C4' energy: -35.707 flat angles P-C4'-P energy: -32.440 tors. eta vs tors. theta energy: -39.457 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 363 Temperature: 1.350000 Total energy: -707.657528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.657528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.457528 (E_RNA) where: Base-Base interactions energy: -395.331 where: short stacking energy: -154.413 Base-Backbone interact. energy: 5.377 local terms energy: -193.503602 where: bonds (distance) C4'-P energy: -38.845 bonds (distance) P-C4' energy: -45.931 flat angles C4'-P-C4' energy: -35.610 flat angles P-C4'-P energy: -30.452 tors. eta vs tors. theta energy: -42.664 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 364 Temperature: 0.900000 Total energy: -718.694648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.694648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.494648 (E_RNA) where: Base-Base interactions energy: -398.002 where: short stacking energy: -154.318 Base-Backbone interact. energy: 5.383 local terms energy: -201.875259 where: bonds (distance) C4'-P energy: -39.806 bonds (distance) P-C4' energy: -47.918 flat angles C4'-P-C4' energy: -36.870 flat angles P-C4'-P energy: -34.429 tors. eta vs tors. theta energy: -42.852 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 364 Temperature: 0.950000 Total energy: -709.387960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.387960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.187960 (E_RNA) where: Base-Base interactions energy: -392.138 where: short stacking energy: -148.649 Base-Backbone interact. energy: 4.697 local terms energy: -197.746750 where: bonds (distance) C4'-P energy: -40.116 bonds (distance) P-C4' energy: -46.174 flat angles C4'-P-C4' energy: -36.478 flat angles P-C4'-P energy: -32.132 tors. eta vs tors. theta energy: -42.848 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 364 Temperature: 1.000000 Total energy: -711.573624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.573624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.373624 (E_RNA) where: Base-Base interactions energy: -395.209 where: short stacking energy: -146.858 Base-Backbone interact. energy: 5.350 local terms energy: -197.514273 where: bonds (distance) C4'-P energy: -39.097 bonds (distance) P-C4' energy: -47.918 flat angles C4'-P-C4' energy: -34.563 flat angles P-C4'-P energy: -32.736 tors. eta vs tors. theta energy: -43.200 Dist. restrs. and SS energy: -124.200 (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: 3 ===================================== Write number: 364 Temperature: 1.050000 Total energy: -714.774455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.774455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.574455 (E_RNA) where: Base-Base interactions energy: -396.563 where: short stacking energy: -146.934 Base-Backbone interact. energy: 5.049 local terms energy: -199.059747 where: bonds (distance) C4'-P energy: -39.611 bonds (distance) P-C4' energy: -48.176 flat angles C4'-P-C4' energy: -35.387 flat angles P-C4'-P energy: -31.971 tors. eta vs tors. theta energy: -43.915 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 364 Temperature: 1.100000 Total energy: -707.447865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.447865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.247865 (E_RNA) where: Base-Base interactions energy: -389.145 where: short stacking energy: -149.063 Base-Backbone interact. energy: 5.932 local terms energy: -200.034544 where: bonds (distance) C4'-P energy: -39.190 bonds (distance) P-C4' energy: -47.400 flat angles C4'-P-C4' energy: -36.242 flat angles P-C4'-P energy: -34.170 tors. eta vs tors. theta energy: -43.033 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 364 Temperature: 1.150000 Total energy: -705.403230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.403230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.203230 (E_RNA) where: Base-Base interactions energy: -390.537 where: short stacking energy: -147.784 Base-Backbone interact. energy: 5.674 local terms energy: -196.340361 where: bonds (distance) C4'-P energy: -39.193 bonds (distance) P-C4' energy: -47.710 flat angles C4'-P-C4' energy: -35.413 flat angles P-C4'-P energy: -33.079 tors. eta vs tors. theta energy: -40.945 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 364 Temperature: 1.200000 Total energy: -705.069865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.069865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.869865 (E_RNA) where: Base-Base interactions energy: -389.734 where: short stacking energy: -146.164 Base-Backbone interact. energy: 5.385 local terms energy: -196.521235 where: bonds (distance) C4'-P energy: -39.111 bonds (distance) P-C4' energy: -46.192 flat angles C4'-P-C4' energy: -35.544 flat angles P-C4'-P energy: -34.713 tors. eta vs tors. theta energy: -40.961 Dist. restrs. and SS energy: -124.200 (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: 9 ===================================== Write number: 364 Temperature: 1.250000 Total energy: -704.043957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.043957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.843957 (E_RNA) where: Base-Base interactions energy: -393.270 where: short stacking energy: -148.022 Base-Backbone interact. energy: 4.815 local terms energy: -191.388914 where: bonds (distance) C4'-P energy: -37.318 bonds (distance) P-C4' energy: -46.189 flat angles C4'-P-C4' energy: -36.363 flat angles P-C4'-P energy: -29.986 tors. eta vs tors. theta energy: -41.533 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 364 Temperature: 1.300000 Total energy: -698.949454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.949454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.749454 (E_RNA) where: Base-Base interactions energy: -386.289 where: short stacking energy: -145.171 Base-Backbone interact. energy: 5.357 local terms energy: -193.817541 where: bonds (distance) C4'-P energy: -39.752 bonds (distance) P-C4' energy: -46.235 flat angles C4'-P-C4' energy: -34.613 flat angles P-C4'-P energy: -32.826 tors. eta vs tors. theta energy: -40.391 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 364 Temperature: 1.350000 Total energy: -704.294001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.294001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.094001 (E_RNA) where: Base-Base interactions energy: -392.837 where: short stacking energy: -143.378 Base-Backbone interact. energy: 5.369 local terms energy: -192.626199 where: bonds (distance) C4'-P energy: -38.440 bonds (distance) P-C4' energy: -46.614 flat angles C4'-P-C4' energy: -34.982 flat angles P-C4'-P energy: -32.757 tors. eta vs tors. theta energy: -39.832 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 365 Temperature: 0.900000 Total energy: -718.980100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.980100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.780100 (E_RNA) where: Base-Base interactions energy: -400.195 where: short stacking energy: -155.802 Base-Backbone interact. energy: 5.470 local terms energy: -200.055104 where: bonds (distance) C4'-P energy: -40.472 bonds (distance) P-C4' energy: -48.176 flat angles C4'-P-C4' energy: -36.603 flat angles P-C4'-P energy: -31.563 tors. eta vs tors. theta energy: -43.241 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 365 Temperature: 0.950000 Total energy: -714.581644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.581644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.381644 (E_RNA) where: Base-Base interactions energy: -398.978 where: short stacking energy: -148.538 Base-Backbone interact. energy: 4.903 local terms energy: -196.306529 where: bonds (distance) C4'-P energy: -38.759 bonds (distance) P-C4' energy: -47.660 flat angles C4'-P-C4' energy: -36.356 flat angles P-C4'-P energy: -30.628 tors. eta vs tors. theta energy: -42.904 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 365 Temperature: 1.000000 Total energy: -707.365930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.365930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.165930 (E_RNA) where: Base-Base interactions energy: -389.480 where: short stacking energy: -152.409 Base-Backbone interact. energy: 5.434 local terms energy: -199.119507 where: bonds (distance) C4'-P energy: -39.475 bonds (distance) P-C4' energy: -47.918 flat angles C4'-P-C4' energy: -35.967 flat angles P-C4'-P energy: -32.971 tors. eta vs tors. theta energy: -42.789 Dist. restrs. and SS energy: -124.200 (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: 6 ===================================== Write number: 365 Temperature: 1.050000 Total energy: -714.881633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.881633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.681633 (E_RNA) where: Base-Base interactions energy: -397.332 where: short stacking energy: -154.242 Base-Backbone interact. energy: 5.284 local terms energy: -198.633774 where: bonds (distance) C4'-P energy: -39.289 bonds (distance) P-C4' energy: -47.664 flat angles C4'-P-C4' energy: -35.309 flat angles P-C4'-P energy: -32.956 tors. eta vs tors. theta energy: -43.416 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 365 Temperature: 1.100000 Total energy: -710.669048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.669048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.469048 (E_RNA) where: Base-Base interactions energy: -393.489 where: short stacking energy: -152.555 Base-Backbone interact. energy: 5.347 local terms energy: -198.327049 where: bonds (distance) C4'-P energy: -38.498 bonds (distance) P-C4' energy: -46.185 flat angles C4'-P-C4' energy: -35.273 flat angles P-C4'-P energy: -34.400 tors. eta vs tors. theta energy: -43.972 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 365 Temperature: 1.150000 Total energy: -706.552869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.552869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.352869 (E_RNA) where: Base-Base interactions energy: -390.819 where: short stacking energy: -149.087 Base-Backbone interact. energy: 5.332 local terms energy: -196.865997 where: bonds (distance) C4'-P energy: -40.249 bonds (distance) P-C4' energy: -45.956 flat angles C4'-P-C4' energy: -35.042 flat angles P-C4'-P energy: -33.199 tors. eta vs tors. theta energy: -42.420 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 365 Temperature: 1.200000 Total energy: -693.612034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.612034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.412034 (E_RNA) where: Base-Base interactions energy: -377.356 where: short stacking energy: -144.316 Base-Backbone interact. energy: 5.288 local terms energy: -197.344268 where: bonds (distance) C4'-P energy: -40.348 bonds (distance) P-C4' energy: -47.689 flat angles C4'-P-C4' energy: -35.353 flat angles P-C4'-P energy: -33.690 tors. eta vs tors. theta energy: -40.265 Dist. restrs. and SS energy: -124.200 (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: 9 ===================================== Write number: 365 Temperature: 1.250000 Total energy: -709.411063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.411063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.211063 (E_RNA) where: Base-Base interactions energy: -391.729 where: short stacking energy: -153.257 Base-Backbone interact. energy: 5.916 local terms energy: -199.397648 where: bonds (distance) C4'-P energy: -40.356 bonds (distance) P-C4' energy: -47.452 flat angles C4'-P-C4' energy: -36.728 flat angles P-C4'-P energy: -31.879 tors. eta vs tors. theta energy: -42.983 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 365 Temperature: 1.300000 Total energy: -714.505590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.505590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.305590 (E_RNA) where: Base-Base interactions energy: -402.248 where: short stacking energy: -146.644 Base-Backbone interact. energy: 5.313 local terms energy: -193.370073 where: bonds (distance) C4'-P energy: -38.581 bonds (distance) P-C4' energy: -46.872 flat angles C4'-P-C4' energy: -35.338 flat angles P-C4'-P energy: -32.628 tors. eta vs tors. theta energy: -39.951 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 365 Temperature: 1.350000 Total energy: -698.617782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.617782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.417782 (E_RNA) where: Base-Base interactions energy: -389.012 where: short stacking energy: -145.974 Base-Backbone interact. energy: 5.483 local terms energy: -190.888894 where: bonds (distance) C4'-P energy: -34.681 bonds (distance) P-C4' energy: -45.769 flat angles C4'-P-C4' energy: -34.400 flat angles P-C4'-P energy: -34.104 tors. eta vs tors. theta energy: -41.935 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 366 Temperature: 0.900000 Total energy: -716.964503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.964503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.764503 (E_RNA) where: Base-Base interactions energy: -399.238 where: short stacking energy: -152.405 Base-Backbone interact. energy: 5.344 local terms energy: -198.870817 where: bonds (distance) C4'-P energy: -40.063 bonds (distance) P-C4' energy: -46.698 flat angles C4'-P-C4' energy: -33.851 flat angles P-C4'-P energy: -32.684 tors. eta vs tors. theta energy: -45.574 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 366 Temperature: 0.950000 Total energy: -713.577323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.577323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.377323 (E_RNA) where: Base-Base interactions energy: -398.704 where: short stacking energy: -153.235 Base-Backbone interact. energy: 5.366 local terms energy: -196.039460 where: bonds (distance) C4'-P energy: -39.139 bonds (distance) P-C4' energy: -46.645 flat angles C4'-P-C4' energy: -34.032 flat angles P-C4'-P energy: -31.380 tors. eta vs tors. theta energy: -44.843 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 366 Temperature: 1.000000 Total energy: -713.358916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.358916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.158916 (E_RNA) where: Base-Base interactions energy: -398.471 where: short stacking energy: -150.155 Base-Backbone interact. energy: 7.393 local terms energy: -198.081477 where: bonds (distance) C4'-P energy: -39.094 bonds (distance) P-C4' energy: -47.943 flat angles C4'-P-C4' energy: -35.511 flat angles P-C4'-P energy: -31.723 tors. eta vs tors. theta energy: -43.811 Dist. restrs. and SS energy: -124.200 (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: 6 ===================================== Write number: 366 Temperature: 1.050000 Total energy: -719.079778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.079778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.879778 (E_RNA) where: Base-Base interactions energy: -399.505 where: short stacking energy: -149.994 Base-Backbone interact. energy: 5.314 local terms energy: -200.688519 where: bonds (distance) C4'-P energy: -40.580 bonds (distance) P-C4' energy: -47.946 flat angles C4'-P-C4' energy: -36.561 flat angles P-C4'-P energy: -32.457 tors. eta vs tors. theta energy: -43.144 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 366 Temperature: 1.100000 Total energy: -709.258326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.258326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.058326 (E_RNA) where: Base-Base interactions energy: -394.070 where: short stacking energy: -146.714 Base-Backbone interact. energy: 5.592 local terms energy: -196.580407 where: bonds (distance) C4'-P energy: -39.040 bonds (distance) P-C4' energy: -47.707 flat angles C4'-P-C4' energy: -35.615 flat angles P-C4'-P energy: -33.052 tors. eta vs tors. theta energy: -41.166 Dist. restrs. and SS energy: -124.200 (S_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: 366 Temperature: 1.150000 Total energy: -712.540828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.540828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.340828 (E_RNA) where: Base-Base interactions energy: -395.303 where: short stacking energy: -153.595 Base-Backbone interact. energy: 5.462 local terms energy: -198.499956 where: bonds (distance) C4'-P energy: -39.495 bonds (distance) P-C4' energy: -48.176 flat angles C4'-P-C4' energy: -36.092 flat angles P-C4'-P energy: -32.671 tors. eta vs tors. theta energy: -42.066 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 366 Temperature: 1.200000 Total energy: -709.780045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.780045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.580045 (E_RNA) where: Base-Base interactions energy: -392.483 where: short stacking energy: -151.670 Base-Backbone interact. energy: 4.509 local terms energy: -197.606145 where: bonds (distance) C4'-P energy: -39.069 bonds (distance) P-C4' energy: -47.685 flat angles C4'-P-C4' energy: -35.360 flat angles P-C4'-P energy: -33.270 tors. eta vs tors. theta energy: -42.222 Dist. restrs. and SS energy: -124.200 (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: 1 ===================================== Write number: 366 Temperature: 1.250000 Total energy: -705.369174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.369174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.169174 (E_RNA) where: Base-Base interactions energy: -390.014 where: short stacking energy: -150.304 Base-Backbone interact. energy: 5.077 local terms energy: -196.232264 where: bonds (distance) C4'-P energy: -38.535 bonds (distance) P-C4' energy: -47.689 flat angles C4'-P-C4' energy: -33.631 flat angles P-C4'-P energy: -32.189 tors. eta vs tors. theta energy: -44.189 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 366 Temperature: 1.300000 Total energy: -707.702878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.702878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.502878 (E_RNA) where: Base-Base interactions energy: -390.765 where: short stacking energy: -151.301 Base-Backbone interact. energy: 5.451 local terms energy: -198.188650 where: bonds (distance) C4'-P energy: -38.883 bonds (distance) P-C4' energy: -47.710 flat angles C4'-P-C4' energy: -36.303 flat angles P-C4'-P energy: -32.716 tors. eta vs tors. theta energy: -42.577 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 366 Temperature: 1.350000 Total energy: -699.717315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.717315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.517315 (E_RNA) where: Base-Base interactions energy: -389.090 where: short stacking energy: -145.015 Base-Backbone interact. energy: 5.047 local terms energy: -191.474646 where: bonds (distance) C4'-P energy: -38.047 bonds (distance) P-C4' energy: -47.685 flat angles C4'-P-C4' energy: -34.979 flat angles P-C4'-P energy: -31.768 tors. eta vs tors. theta energy: -38.995 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 367 Temperature: 0.900000 Total energy: -719.167458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.167458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.967458 (E_RNA) where: Base-Base interactions energy: -399.892 where: short stacking energy: -155.693 Base-Backbone interact. energy: 4.967 local terms energy: -200.042831 where: bonds (distance) C4'-P energy: -39.397 bonds (distance) P-C4' energy: -47.682 flat angles C4'-P-C4' energy: -36.387 flat angles P-C4'-P energy: -33.619 tors. eta vs tors. theta energy: -42.958 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 367 Temperature: 0.950000 Total energy: -713.073603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.073603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.873603 (E_RNA) where: Base-Base interactions energy: -395.723 where: short stacking energy: -153.525 Base-Backbone interact. energy: 5.354 local terms energy: -198.504141 where: bonds (distance) C4'-P energy: -40.249 bonds (distance) P-C4' energy: -47.689 flat angles C4'-P-C4' energy: -35.021 flat angles P-C4'-P energy: -33.351 tors. eta vs tors. theta energy: -42.195 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 367 Temperature: 1.000000 Total energy: -712.129374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.129374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.929374 (E_RNA) where: Base-Base interactions energy: -396.239 where: short stacking energy: -148.184 Base-Backbone interact. energy: 5.561 local terms energy: -197.251976 where: bonds (distance) C4'-P energy: -39.222 bonds (distance) P-C4' energy: -47.023 flat angles C4'-P-C4' energy: -36.228 flat angles P-C4'-P energy: -32.457 tors. eta vs tors. theta energy: -42.321 Dist. restrs. and SS energy: -124.200 (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: 7 ===================================== Write number: 367 Temperature: 1.050000 Total energy: -716.825065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.825065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.625065 (E_RNA) where: Base-Base interactions energy: -400.551 where: short stacking energy: -154.743 Base-Backbone interact. energy: 6.238 local terms energy: -198.312327 where: bonds (distance) C4'-P energy: -39.823 bonds (distance) P-C4' energy: -47.943 flat angles C4'-P-C4' energy: -35.584 flat angles P-C4'-P energy: -32.132 tors. eta vs tors. theta energy: -42.830 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 367 Temperature: 1.100000 Total energy: -707.043222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.043222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.843222 (E_RNA) where: Base-Base interactions energy: -392.162 where: short stacking energy: -141.286 Base-Backbone interact. energy: 5.269 local terms energy: -195.950923 where: bonds (distance) C4'-P energy: -40.456 bonds (distance) P-C4' energy: -47.946 flat angles C4'-P-C4' energy: -33.402 flat angles P-C4'-P energy: -33.726 tors. eta vs tors. theta energy: -40.421 Dist. restrs. and SS energy: -124.200 (S_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: 367 Temperature: 1.150000 Total energy: -710.784082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.784082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.584082 (E_RNA) where: Base-Base interactions energy: -390.722 where: short stacking energy: -146.829 Base-Backbone interact. energy: 4.617 local terms energy: -200.479377 where: bonds (distance) C4'-P energy: -39.955 bonds (distance) P-C4' energy: -47.689 flat angles C4'-P-C4' energy: -36.560 flat angles P-C4'-P energy: -33.997 tors. eta vs tors. theta energy: -42.279 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 367 Temperature: 1.200000 Total energy: -715.370241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.370241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.170241 (E_RNA) where: Base-Base interactions energy: -397.691 where: short stacking energy: -152.262 Base-Backbone interact. energy: 5.276 local terms energy: -198.754599 where: bonds (distance) C4'-P energy: -40.365 bonds (distance) P-C4' energy: -47.921 flat angles C4'-P-C4' energy: -34.358 flat angles P-C4'-P energy: -32.760 tors. eta vs tors. theta energy: -43.351 Dist. restrs. and SS energy: -124.200 (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: 4 ===================================== Write number: 367 Temperature: 1.250000 Total energy: -703.264357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.264357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.064357 (E_RNA) where: Base-Base interactions energy: -389.727 where: short stacking energy: -148.771 Base-Backbone interact. energy: 5.438 local terms energy: -194.775427 where: bonds (distance) C4'-P energy: -37.264 bonds (distance) P-C4' energy: -47.492 flat angles C4'-P-C4' energy: -33.242 flat angles P-C4'-P energy: -34.062 tors. eta vs tors. theta energy: -42.715 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 367 Temperature: 1.300000 Total energy: -715.255817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.255817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.055817 (E_RNA) where: Base-Base interactions energy: -400.582 where: short stacking energy: -144.458 Base-Backbone interact. energy: 4.772 local terms energy: -195.246294 where: bonds (distance) C4'-P energy: -39.752 bonds (distance) P-C4' energy: -43.792 flat angles C4'-P-C4' energy: -36.715 flat angles P-C4'-P energy: -33.739 tors. eta vs tors. theta energy: -41.247 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 367 Temperature: 1.350000 Total energy: -697.927209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.927209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.727209 (E_RNA) where: Base-Base interactions energy: -385.638 where: short stacking energy: -143.595 Base-Backbone interact. energy: 4.880 local terms energy: -192.969008 where: bonds (distance) C4'-P energy: -40.224 bonds (distance) P-C4' energy: -47.685 flat angles C4'-P-C4' energy: -33.918 flat angles P-C4'-P energy: -31.568 tors. eta vs tors. theta energy: -39.574 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 368 Temperature: 0.900000 Total energy: -715.548940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.548940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.348940 (E_RNA) where: Base-Base interactions energy: -398.946 where: short stacking energy: -151.943 Base-Backbone interact. energy: 5.871 local terms energy: -198.274679 where: bonds (distance) C4'-P energy: -38.403 bonds (distance) P-C4' energy: -48.179 flat angles C4'-P-C4' energy: -33.097 flat angles P-C4'-P energy: -33.543 tors. eta vs tors. theta energy: -45.052 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 368 Temperature: 0.950000 Total energy: -714.830493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.830493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.630493 (E_RNA) where: Base-Base interactions energy: -398.345 where: short stacking energy: -153.144 Base-Backbone interact. energy: 5.312 local terms energy: -197.596835 where: bonds (distance) C4'-P energy: -39.637 bonds (distance) P-C4' energy: -47.710 flat angles C4'-P-C4' energy: -34.761 flat angles P-C4'-P energy: -32.592 tors. eta vs tors. theta energy: -42.897 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 368 Temperature: 1.000000 Total energy: -715.888905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.888905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.688905 (E_RNA) where: Base-Base interactions energy: -397.323 where: short stacking energy: -152.720 Base-Backbone interact. energy: 5.356 local terms energy: -199.721470 where: bonds (distance) C4'-P energy: -39.938 bonds (distance) P-C4' energy: -47.915 flat angles C4'-P-C4' energy: -36.849 flat angles P-C4'-P energy: -33.302 tors. eta vs tors. theta energy: -41.717 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 368 Temperature: 1.050000 Total energy: -710.410480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.410480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.210480 (E_RNA) where: Base-Base interactions energy: -397.184 where: short stacking energy: -142.565 Base-Backbone interact. energy: 5.299 local terms energy: -194.325350 where: bonds (distance) C4'-P energy: -39.930 bonds (distance) P-C4' energy: -47.921 flat angles C4'-P-C4' energy: -34.171 flat angles P-C4'-P energy: -30.809 tors. eta vs tors. theta energy: -41.494 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 368 Temperature: 1.100000 Total energy: -712.632506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.632506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.432506 (E_RNA) where: Base-Base interactions energy: -395.491 where: short stacking energy: -148.389 Base-Backbone interact. energy: 5.388 local terms energy: -198.329825 where: bonds (distance) C4'-P energy: -39.209 bonds (distance) P-C4' energy: -47.682 flat angles C4'-P-C4' energy: -36.391 flat angles P-C4'-P energy: -31.657 tors. eta vs tors. theta energy: -43.391 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 368 Temperature: 1.150000 Total energy: -713.356530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.356530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.156530 (E_RNA) where: Base-Base interactions energy: -401.203 where: short stacking energy: -146.755 Base-Backbone interact. energy: 4.744 local terms energy: -192.698030 where: bonds (distance) C4'-P energy: -39.699 bonds (distance) P-C4' energy: -46.145 flat angles C4'-P-C4' energy: -33.637 flat angles P-C4'-P energy: -31.771 tors. eta vs tors. theta energy: -41.445 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 368 Temperature: 1.200000 Total energy: -711.326965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.326965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.126965 (E_RNA) where: Base-Base interactions energy: -397.356 where: short stacking energy: -146.987 Base-Backbone interact. energy: 6.039 local terms energy: -195.810476 where: bonds (distance) C4'-P energy: -37.951 bonds (distance) P-C4' energy: -46.673 flat angles C4'-P-C4' energy: -35.679 flat angles P-C4'-P energy: -34.310 tors. eta vs tors. theta energy: -41.197 Dist. restrs. and SS energy: -124.200 (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: 3 ===================================== Write number: 368 Temperature: 1.250000 Total energy: -706.396415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.396415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.196415 (E_RNA) where: Base-Base interactions energy: -393.617 where: short stacking energy: -142.263 Base-Backbone interact. energy: 5.330 local terms energy: -193.909168 where: bonds (distance) C4'-P energy: -38.614 bonds (distance) P-C4' energy: -47.259 flat angles C4'-P-C4' energy: -36.429 flat angles P-C4'-P energy: -30.048 tors. eta vs tors. theta energy: -41.560 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 368 Temperature: 1.300000 Total energy: -694.219422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.219422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.019422 (E_RNA) where: Base-Base interactions energy: -379.348 where: short stacking energy: -144.647 Base-Backbone interact. energy: 8.087 local terms energy: -198.758243 where: bonds (distance) C4'-P energy: -38.883 bonds (distance) P-C4' energy: -47.496 flat angles C4'-P-C4' energy: -36.370 flat angles P-C4'-P energy: -34.644 tors. eta vs tors. theta energy: -41.367 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 368 Temperature: 1.350000 Total energy: -692.373822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.373822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.173822 (E_RNA) where: Base-Base interactions energy: -380.565 where: short stacking energy: -140.041 Base-Backbone interact. energy: 5.345 local terms energy: -192.953690 where: bonds (distance) C4'-P energy: -39.938 bonds (distance) P-C4' energy: -46.410 flat angles C4'-P-C4' energy: -33.936 flat angles P-C4'-P energy: -33.128 tors. eta vs tors. theta energy: -39.542 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 369 Temperature: 0.900000 Total energy: -720.561634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.561634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.361634 (E_RNA) where: Base-Base interactions energy: -399.678 where: short stacking energy: -154.748 Base-Backbone interact. energy: 4.173 local terms energy: -200.856077 where: bonds (distance) C4'-P energy: -39.653 bonds (distance) P-C4' energy: -47.943 flat angles C4'-P-C4' energy: -36.424 flat angles P-C4'-P energy: -33.520 tors. eta vs tors. theta energy: -43.317 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 369 Temperature: 0.950000 Total energy: -714.551928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.551928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.351928 (E_RNA) where: Base-Base interactions energy: -398.025 where: short stacking energy: -153.336 Base-Backbone interact. energy: 5.319 local terms energy: -197.645920 where: bonds (distance) C4'-P energy: -39.263 bonds (distance) P-C4' energy: -47.685 flat angles C4'-P-C4' energy: -36.158 flat angles P-C4'-P energy: -32.243 tors. eta vs tors. theta energy: -42.297 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 369 Temperature: 1.000000 Total energy: -714.288481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.288481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.088481 (E_RNA) where: Base-Base interactions energy: -398.674 where: short stacking energy: -147.532 Base-Backbone interact. energy: 5.429 local terms energy: -196.843494 where: bonds (distance) C4'-P energy: -38.804 bonds (distance) P-C4' energy: -47.946 flat angles C4'-P-C4' energy: -35.688 flat angles P-C4'-P energy: -32.811 tors. eta vs tors. theta energy: -41.594 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 369 Temperature: 1.050000 Total energy: -712.280391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.280391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.080391 (E_RNA) where: Base-Base interactions energy: -393.951 where: short stacking energy: -143.684 Base-Backbone interact. energy: 5.276 local terms energy: -199.405075 where: bonds (distance) C4'-P energy: -39.893 bonds (distance) P-C4' energy: -47.259 flat angles C4'-P-C4' energy: -36.865 flat angles P-C4'-P energy: -33.585 tors. eta vs tors. theta energy: -41.803 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 369 Temperature: 1.100000 Total energy: -702.755183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.755183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.555183 (E_RNA) where: Base-Base interactions energy: -385.153 where: short stacking energy: -150.953 Base-Backbone interact. energy: 5.507 local terms energy: -198.909448 where: bonds (distance) C4'-P energy: -39.628 bonds (distance) P-C4' energy: -47.477 flat angles C4'-P-C4' energy: -36.017 flat angles P-C4'-P energy: -34.592 tors. eta vs tors. theta energy: -41.195 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 369 Temperature: 1.150000 Total energy: -706.592502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.592502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.392502 (E_RNA) where: Base-Base interactions energy: -389.053 where: short stacking energy: -149.940 Base-Backbone interact. energy: 5.154 local terms energy: -198.493420 where: bonds (distance) C4'-P energy: -39.947 bonds (distance) P-C4' energy: -47.231 flat angles C4'-P-C4' energy: -35.152 flat angles P-C4'-P energy: -34.007 tors. eta vs tors. theta energy: -42.157 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 369 Temperature: 1.200000 Total energy: -700.043596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.043596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.843596 (E_RNA) where: Base-Base interactions energy: -388.791 where: short stacking energy: -143.490 Base-Backbone interact. energy: 5.401 local terms energy: -192.452785 where: bonds (distance) C4'-P energy: -40.456 bonds (distance) P-C4' energy: -47.216 flat angles C4'-P-C4' energy: -32.464 flat angles P-C4'-P energy: -33.066 tors. eta vs tors. theta energy: -39.251 Dist. restrs. and SS energy: -124.200 (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: 10 ===================================== Write number: 369 Temperature: 1.250000 Total energy: -711.543663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.543663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.343663 (E_RNA) where: Base-Base interactions energy: -398.200 where: short stacking energy: -144.357 Base-Backbone interact. energy: 5.444 local terms energy: -194.587730 where: bonds (distance) C4'-P energy: -40.464 bonds (distance) P-C4' energy: -47.943 flat angles C4'-P-C4' energy: -32.764 flat angles P-C4'-P energy: -32.031 tors. eta vs tors. theta energy: -41.386 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 369 Temperature: 1.300000 Total energy: -703.187599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.187599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.987599 (E_RNA) where: Base-Base interactions energy: -386.292 where: short stacking energy: -151.203 Base-Backbone interact. energy: 5.438 local terms energy: -198.133024 where: bonds (distance) C4'-P energy: -40.348 bonds (distance) P-C4' energy: -47.939 flat angles C4'-P-C4' energy: -35.587 flat angles P-C4'-P energy: -32.667 tors. eta vs tors. theta energy: -41.592 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 369 Temperature: 1.350000 Total energy: -700.661539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.661539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.461539 (E_RNA) where: Base-Base interactions energy: -387.457 where: short stacking energy: -148.654 Base-Backbone interact. energy: 4.648 local terms energy: -193.652054 where: bonds (distance) C4'-P energy: -39.201 bonds (distance) P-C4' energy: -43.410 flat angles C4'-P-C4' energy: -35.476 flat angles P-C4'-P energy: -35.051 tors. eta vs tors. theta energy: -40.514 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 370 Temperature: 0.900000 Total energy: -715.843232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.843232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.643232 (E_RNA) where: Base-Base interactions energy: -397.178 where: short stacking energy: -156.285 Base-Backbone interact. energy: 4.792 local terms energy: -199.257569 where: bonds (distance) C4'-P energy: -40.170 bonds (distance) P-C4' energy: -47.477 flat angles C4'-P-C4' energy: -35.544 flat angles P-C4'-P energy: -33.214 tors. eta vs tors. theta energy: -42.851 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 370 Temperature: 0.950000 Total energy: -715.686509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.686509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.486509 (E_RNA) where: Base-Base interactions energy: -396.564 where: short stacking energy: -154.313 Base-Backbone interact. energy: 3.663 local terms energy: -198.585428 where: bonds (distance) C4'-P energy: -38.738 bonds (distance) P-C4' energy: -47.950 flat angles C4'-P-C4' energy: -35.843 flat angles P-C4'-P energy: -33.437 tors. eta vs tors. theta energy: -42.619 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 370 Temperature: 1.000000 Total energy: -714.355910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.355910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.155910 (E_RNA) where: Base-Base interactions energy: -398.873 where: short stacking energy: -144.650 Base-Backbone interact. energy: 6.070 local terms energy: -197.353130 where: bonds (distance) C4'-P energy: -39.131 bonds (distance) P-C4' energy: -47.489 flat angles C4'-P-C4' energy: -34.004 flat angles P-C4'-P energy: -33.917 tors. eta vs tors. theta energy: -42.813 Dist. restrs. and SS energy: -124.200 (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: 370 Temperature: 1.050000 Total energy: -712.435863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.435863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.235863 (E_RNA) where: Base-Base interactions energy: -396.286 where: short stacking energy: -151.115 Base-Backbone interact. energy: 5.289 local terms energy: -197.238390 where: bonds (distance) C4'-P energy: -39.094 bonds (distance) P-C4' energy: -47.259 flat angles C4'-P-C4' energy: -34.328 flat angles P-C4'-P energy: -34.590 tors. eta vs tors. theta energy: -41.967 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 370 Temperature: 1.100000 Total energy: -702.926017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.926017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.726017 (E_RNA) where: Base-Base interactions energy: -389.944 where: short stacking energy: -144.173 Base-Backbone interact. energy: 5.414 local terms energy: -194.195888 where: bonds (distance) C4'-P energy: -38.333 bonds (distance) P-C4' energy: -47.449 flat angles C4'-P-C4' energy: -35.865 flat angles P-C4'-P energy: -32.241 tors. eta vs tors. theta energy: -40.308 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. 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: -707.182190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.182190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.982190 (E_RNA) where: Base-Base interactions energy: -389.355 where: short stacking energy: -149.996 Base-Backbone interact. energy: 5.331 local terms energy: -198.957709 where: bonds (distance) C4'-P energy: -38.929 bonds (distance) P-C4' energy: -47.424 flat angles C4'-P-C4' energy: -36.219 flat angles P-C4'-P energy: -33.616 tors. eta vs tors. theta energy: -42.770 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 370 Temperature: 1.200000 Total energy: -714.209062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.209062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.009062 (E_RNA) where: Base-Base interactions energy: -394.782 where: short stacking energy: -151.729 Base-Backbone interact. energy: 5.106 local terms energy: -200.332705 where: bonds (distance) C4'-P energy: -40.116 bonds (distance) P-C4' energy: -47.682 flat angles C4'-P-C4' energy: -35.293 flat angles P-C4'-P energy: -34.449 tors. eta vs tors. theta energy: -42.792 Dist. restrs. and SS energy: -124.200 (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: 6 ===================================== Write number: 370 Temperature: 1.250000 Total energy: -712.653164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.653164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.453164 (E_RNA) where: Base-Base interactions energy: -396.211 where: short stacking energy: -151.498 Base-Backbone interact. energy: 5.117 local terms energy: -197.358855 where: bonds (distance) C4'-P energy: -39.823 bonds (distance) P-C4' energy: -46.973 flat angles C4'-P-C4' energy: -35.980 flat angles P-C4'-P energy: -32.765 tors. eta vs tors. theta energy: -41.819 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 370 Temperature: 1.300000 Total energy: -713.619034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.619034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.419034 (E_RNA) where: Base-Base interactions energy: -395.557 where: short stacking energy: -154.686 Base-Backbone interact. energy: 5.333 local terms energy: -199.195186 where: bonds (distance) C4'-P energy: -37.632 bonds (distance) P-C4' energy: -47.167 flat angles C4'-P-C4' energy: -36.954 flat angles P-C4'-P energy: -34.424 tors. eta vs tors. theta energy: -43.019 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 370 Temperature: 1.350000 Total energy: -699.965655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.965655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.765655 (E_RNA) where: Base-Base interactions energy: -384.638 where: short stacking energy: -148.948 Base-Backbone interact. energy: 5.890 local terms energy: -197.017516 where: bonds (distance) C4'-P energy: -40.124 bonds (distance) P-C4' energy: -47.256 flat angles C4'-P-C4' energy: -34.494 flat angles P-C4'-P energy: -33.569 tors. eta vs tors. theta energy: -41.574 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 371 Temperature: 0.900000 Total energy: -718.013873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.013873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.813873 (E_RNA) where: Base-Base interactions energy: -401.589 where: short stacking energy: -155.958 Base-Backbone interact. energy: 5.443 local terms energy: -197.667993 where: bonds (distance) C4'-P energy: -39.537 bonds (distance) P-C4' energy: -47.943 flat angles C4'-P-C4' energy: -37.181 flat angles P-C4'-P energy: -31.728 tors. eta vs tors. theta energy: -41.279 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 371 Temperature: 0.950000 Total energy: -718.235139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.235139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.035139 (E_RNA) where: Base-Base interactions energy: -400.038 where: short stacking energy: -149.689 Base-Backbone interact. energy: 5.294 local terms energy: -199.291194 where: bonds (distance) C4'-P energy: -39.843 bonds (distance) P-C4' energy: -47.692 flat angles C4'-P-C4' energy: -35.231 flat angles P-C4'-P energy: -33.181 tors. eta vs tors. theta energy: -43.344 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 371 Temperature: 1.000000 Total energy: -713.920224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.920224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.720224 (E_RNA) where: Base-Base interactions energy: -395.450 where: short stacking energy: -151.541 Base-Backbone interact. energy: 5.335 local terms energy: -199.605267 where: bonds (distance) C4'-P energy: -39.015 bonds (distance) P-C4' energy: -47.235 flat angles C4'-P-C4' energy: -35.987 flat angles P-C4'-P energy: -34.412 tors. eta vs tors. theta energy: -42.957 Dist. restrs. and SS energy: -124.200 (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: 9 ===================================== Write number: 371 Temperature: 1.050000 Total energy: -715.351285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.351285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.151285 (E_RNA) where: Base-Base interactions energy: -398.968 where: short stacking energy: -145.672 Base-Backbone interact. energy: 5.205 local terms energy: -197.388366 where: bonds (distance) C4'-P energy: -39.930 bonds (distance) P-C4' energy: -47.682 flat angles C4'-P-C4' energy: -34.468 flat angles P-C4'-P energy: -34.650 tors. eta vs tors. theta energy: -40.659 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 371 Temperature: 1.100000 Total energy: -709.190888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.190888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.990888 (E_RNA) where: Base-Base interactions energy: -393.437 where: short stacking energy: -151.546 Base-Backbone interact. energy: 5.286 local terms energy: -196.839782 where: bonds (distance) C4'-P energy: -39.222 bonds (distance) P-C4' energy: -47.489 flat angles C4'-P-C4' energy: -35.687 flat angles P-C4'-P energy: -33.121 tors. eta vs tors. theta energy: -41.321 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 371 Temperature: 1.150000 Total energy: -713.967662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.967662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.767662 (E_RNA) where: Base-Base interactions energy: -399.884 where: short stacking energy: -156.712 Base-Backbone interact. energy: 5.455 local terms energy: -195.338249 where: bonds (distance) C4'-P energy: -40.232 bonds (distance) P-C4' energy: -46.189 flat angles C4'-P-C4' energy: -34.241 flat angles P-C4'-P energy: -31.676 tors. eta vs tors. theta energy: -43.001 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 371 Temperature: 1.200000 Total energy: -709.564960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.564960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.364960 (E_RNA) where: Base-Base interactions energy: -392.531 where: short stacking energy: -151.673 Base-Backbone interact. energy: 5.428 local terms energy: -198.262350 where: bonds (distance) C4'-P energy: -39.591 bonds (distance) P-C4' energy: -46.378 flat angles C4'-P-C4' energy: -35.581 flat angles P-C4'-P energy: -34.908 tors. eta vs tors. theta energy: -41.805 Dist. restrs. and SS energy: -124.200 (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: 1 ===================================== Write number: 371 Temperature: 1.250000 Total energy: -698.989231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.989231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.789231 (E_RNA) where: Base-Base interactions energy: -387.081 where: short stacking energy: -150.514 Base-Backbone interact. energy: 5.357 local terms energy: -193.064709 where: bonds (distance) C4'-P energy: -35.619 bonds (distance) P-C4' energy: -47.434 flat angles C4'-P-C4' energy: -34.175 flat angles P-C4'-P energy: -33.147 tors. eta vs tors. theta energy: -42.690 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 371 Temperature: 1.300000 Total energy: -714.354121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.354121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.154121 (E_RNA) where: Base-Base interactions energy: -397.545 where: short stacking energy: -145.253 Base-Backbone interact. energy: 5.161 local terms energy: -197.770649 where: bonds (distance) C4'-P energy: -39.201 bonds (distance) P-C4' energy: -47.710 flat angles C4'-P-C4' energy: -34.976 flat angles P-C4'-P energy: -32.994 tors. eta vs tors. theta energy: -42.889 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 371 Temperature: 1.350000 Total energy: -705.157548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.157548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.957548 (E_RNA) where: Base-Base interactions energy: -391.480 where: short stacking energy: -151.272 Base-Backbone interact. energy: 5.308 local terms energy: -194.785675 where: bonds (distance) C4'-P energy: -38.137 bonds (distance) P-C4' energy: -46.533 flat angles C4'-P-C4' energy: -34.480 flat angles P-C4'-P energy: -32.096 tors. eta vs tors. theta energy: -43.540 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 372 Temperature: 0.900000 Total energy: -717.205375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.205375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.005375 (E_RNA) where: Base-Base interactions energy: -397.724 where: short stacking energy: -153.809 Base-Backbone interact. energy: 5.303 local terms energy: -200.584406 where: bonds (distance) C4'-P energy: -40.124 bonds (distance) P-C4' energy: -47.499 flat angles C4'-P-C4' energy: -36.689 flat angles P-C4'-P energy: -33.526 tors. eta vs tors. theta energy: -42.746 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 372 Temperature: 0.950000 Total energy: -717.457072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.457072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.257072 (E_RNA) where: Base-Base interactions energy: -399.233 where: short stacking energy: -154.966 Base-Backbone interact. energy: 5.297 local terms energy: -199.321031 where: bonds (distance) C4'-P energy: -39.637 bonds (distance) P-C4' energy: -47.939 flat angles C4'-P-C4' energy: -36.830 flat angles P-C4'-P energy: -32.524 tors. eta vs tors. theta energy: -42.391 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 372 Temperature: 1.000000 Total energy: -713.499037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.499037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.299037 (E_RNA) where: Base-Base interactions energy: -396.837 where: short stacking energy: -152.954 Base-Backbone interact. energy: 5.001 local terms energy: -197.462891 where: bonds (distance) C4'-P energy: -37.913 bonds (distance) P-C4' energy: -47.452 flat angles C4'-P-C4' energy: -35.848 flat angles P-C4'-P energy: -33.732 tors. eta vs tors. theta energy: -42.518 Dist. restrs. and SS energy: -124.200 (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: 9 ===================================== Write number: 372 Temperature: 1.050000 Total energy: -706.399545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.399545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.199545 (E_RNA) where: Base-Base interactions energy: -393.750 where: short stacking energy: -146.893 Base-Backbone interact. energy: 5.398 local terms energy: -193.848186 where: bonds (distance) C4'-P energy: -40.046 bonds (distance) P-C4' energy: -46.875 flat angles C4'-P-C4' energy: -33.932 flat angles P-C4'-P energy: -33.054 tors. eta vs tors. theta energy: -39.940 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 372 Temperature: 1.100000 Total energy: -711.240932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.240932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.040932 (E_RNA) where: Base-Base interactions energy: -393.400 where: short stacking energy: -149.400 Base-Backbone interact. energy: 5.153 local terms energy: -198.793775 where: bonds (distance) C4'-P energy: -40.046 bonds (distance) P-C4' energy: -48.176 flat angles C4'-P-C4' energy: -36.185 flat angles P-C4'-P energy: -31.388 tors. eta vs tors. theta energy: -42.999 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 372 Temperature: 1.150000 Total energy: -708.597058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.597058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.397058 (E_RNA) where: Base-Base interactions energy: -394.035 where: short stacking energy: -150.517 Base-Backbone interact. energy: 5.972 local terms energy: -196.334467 where: bonds (distance) C4'-P energy: -39.371 bonds (distance) P-C4' energy: -46.790 flat angles C4'-P-C4' energy: -35.271 flat angles P-C4'-P energy: -32.483 tors. eta vs tors. theta energy: -42.419 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 372 Temperature: 1.200000 Total energy: -705.097597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.097597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.897597 (E_RNA) where: Base-Base interactions energy: -392.658 where: short stacking energy: -142.805 Base-Backbone interact. energy: 4.518 local terms energy: -192.757280 where: bonds (distance) C4'-P energy: -38.320 bonds (distance) P-C4' energy: -47.707 flat angles C4'-P-C4' energy: -34.723 flat angles P-C4'-P energy: -32.742 tors. eta vs tors. theta energy: -39.266 Dist. restrs. and SS energy: -124.200 (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: 4 ===================================== Write number: 372 Temperature: 1.250000 Total energy: -701.225549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.225549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.025549 (E_RNA) where: Base-Base interactions energy: -386.579 where: short stacking energy: -145.728 Base-Backbone interact. energy: 5.333 local terms energy: -195.780027 where: bonds (distance) C4'-P energy: -40.240 bonds (distance) P-C4' energy: -46.576 flat angles C4'-P-C4' energy: -33.839 flat angles P-C4'-P energy: -32.974 tors. eta vs tors. theta energy: -42.150 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 372 Temperature: 1.300000 Total energy: -702.830089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.830089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.630089 (E_RNA) where: Base-Base interactions energy: -391.966 where: short stacking energy: -149.388 Base-Backbone interact. energy: 5.192 local terms energy: -191.856010 where: bonds (distance) C4'-P energy: -40.216 bonds (distance) P-C4' energy: -47.953 flat angles C4'-P-C4' energy: -32.291 flat angles P-C4'-P energy: -31.265 tors. eta vs tors. theta energy: -40.131 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 372 Temperature: 1.350000 Total energy: -715.367891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.367891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.167891 (E_RNA) where: Base-Base interactions energy: -403.710 where: short stacking energy: -147.493 Base-Backbone interact. energy: 5.249 local terms energy: -192.706555 where: bonds (distance) C4'-P energy: -38.738 bonds (distance) P-C4' energy: -45.410 flat angles C4'-P-C4' energy: -35.364 flat angles P-C4'-P energy: -31.686 tors. eta vs tors. theta energy: -41.509 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 373 Temperature: 0.900000 Total energy: -717.627032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.627032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.427032 (E_RNA) where: Base-Base interactions energy: -397.600 where: short stacking energy: -155.561 Base-Backbone interact. energy: 4.052 local terms energy: -199.878590 where: bonds (distance) C4'-P energy: -39.503 bonds (distance) P-C4' energy: -47.682 flat angles C4'-P-C4' energy: -36.302 flat angles P-C4'-P energy: -34.214 tors. eta vs tors. theta energy: -42.178 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 373 Temperature: 0.950000 Total energy: -711.206833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.206833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.006833 (E_RNA) where: Base-Base interactions energy: -396.445 where: short stacking energy: -151.391 Base-Backbone interact. energy: 5.452 local terms energy: -196.013497 where: bonds (distance) C4'-P energy: -39.583 bonds (distance) P-C4' energy: -47.428 flat angles C4'-P-C4' energy: -34.490 flat angles P-C4'-P energy: -33.204 tors. eta vs tors. theta energy: -41.309 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 373 Temperature: 1.000000 Total energy: -716.833065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.833065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.633065 (E_RNA) where: Base-Base interactions energy: -396.672 where: short stacking energy: -153.682 Base-Backbone interact. energy: 5.348 local terms energy: -201.309092 where: bonds (distance) C4'-P energy: -40.162 bonds (distance) P-C4' energy: -47.692 flat angles C4'-P-C4' energy: -36.666 flat angles P-C4'-P energy: -33.485 tors. eta vs tors. theta energy: -43.304 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 373 Temperature: 1.050000 Total energy: -706.010302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.010302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.810302 (E_RNA) where: Base-Base interactions energy: -387.243 where: short stacking energy: -149.475 Base-Backbone interact. energy: 4.755 local terms energy: -199.322295 where: bonds (distance) C4'-P energy: -39.637 bonds (distance) P-C4' energy: -47.707 flat angles C4'-P-C4' energy: -36.407 flat angles P-C4'-P energy: -30.829 tors. eta vs tors. theta energy: -44.744 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 373 Temperature: 1.100000 Total energy: -720.760445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.760445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.560445 (E_RNA) where: Base-Base interactions energy: -405.049 where: short stacking energy: -150.419 Base-Backbone interact. energy: 5.230 local terms energy: -196.741772 where: bonds (distance) C4'-P energy: -39.653 bonds (distance) P-C4' energy: -46.154 flat angles C4'-P-C4' energy: -34.866 flat angles P-C4'-P energy: -34.412 tors. eta vs tors. theta energy: -41.657 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 373 Temperature: 1.150000 Total energy: -713.132255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.132255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.932255 (E_RNA) where: Base-Base interactions energy: -396.624 where: short stacking energy: -152.903 Base-Backbone interact. energy: 5.383 local terms energy: -197.691110 where: bonds (distance) C4'-P energy: -40.054 bonds (distance) P-C4' energy: -46.378 flat angles C4'-P-C4' energy: -36.464 flat angles P-C4'-P energy: -31.785 tors. eta vs tors. theta energy: -43.009 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 373 Temperature: 1.200000 Total energy: -709.778799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.778799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.578799 (E_RNA) where: Base-Base interactions energy: -393.704 where: short stacking energy: -149.568 Base-Backbone interact. energy: 5.345 local terms energy: -197.219657 where: bonds (distance) C4'-P energy: -39.947 bonds (distance) P-C4' energy: -46.621 flat angles C4'-P-C4' energy: -36.853 flat angles P-C4'-P energy: -30.437 tors. eta vs tors. theta energy: -43.362 Dist. restrs. and SS energy: -124.200 (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: 4 ===================================== Write number: 373 Temperature: 1.250000 Total energy: -712.226167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.226167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.026167 (E_RNA) where: Base-Base interactions energy: -397.828 where: short stacking energy: -154.927 Base-Backbone interact. energy: 5.339 local terms energy: -195.537048 where: bonds (distance) C4'-P energy: -39.280 bonds (distance) P-C4' energy: -47.660 flat angles C4'-P-C4' energy: -34.879 flat angles P-C4'-P energy: -32.671 tors. eta vs tors. theta energy: -41.047 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 373 Temperature: 1.300000 Total energy: -701.667302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.667302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.467302 (E_RNA) where: Base-Base interactions energy: -390.662 where: short stacking energy: -149.568 Base-Backbone interact. energy: 5.469 local terms energy: -192.273643 where: bonds (distance) C4'-P energy: -39.219 bonds (distance) P-C4' energy: -45.716 flat angles C4'-P-C4' energy: -36.547 flat angles P-C4'-P energy: -31.238 tors. eta vs tors. theta energy: -39.554 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 373 Temperature: 1.350000 Total energy: -699.774488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.774488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.574488 (E_RNA) where: Base-Base interactions energy: -384.252 where: short stacking energy: -144.350 Base-Backbone interact. energy: 4.943 local terms energy: -196.264962 where: bonds (distance) C4'-P energy: -39.602 bonds (distance) P-C4' energy: -47.918 flat angles C4'-P-C4' energy: -34.271 flat angles P-C4'-P energy: -34.475 tors. eta vs tors. theta energy: -39.999 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 374 Temperature: 0.900000 Total energy: -712.349615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.349615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.149615 (E_RNA) where: Base-Base interactions energy: -396.061 where: short stacking energy: -150.796 Base-Backbone interact. energy: 6.741 local terms energy: -198.829187 where: bonds (distance) C4'-P energy: -39.599 bonds (distance) P-C4' energy: -47.269 flat angles C4'-P-C4' energy: -36.817 flat angles P-C4'-P energy: -33.087 tors. eta vs tors. theta energy: -42.057 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 374 Temperature: 0.950000 Total energy: -718.361302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.361302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.161302 (E_RNA) where: Base-Base interactions energy: -404.697 where: short stacking energy: -156.096 Base-Backbone interact. energy: 5.435 local terms energy: -194.900096 where: bonds (distance) C4'-P energy: -38.137 bonds (distance) P-C4' energy: -47.918 flat angles C4'-P-C4' energy: -34.110 flat angles P-C4'-P energy: -33.372 tors. eta vs tors. theta energy: -41.363 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 374 Temperature: 1.000000 Total energy: -710.432180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.432180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.232180 (E_RNA) where: Base-Base interactions energy: -395.253 where: short stacking energy: -143.742 Base-Backbone interact. energy: 5.460 local terms energy: -196.439681 where: bonds (distance) C4'-P energy: -40.001 bonds (distance) P-C4' energy: -46.998 flat angles C4'-P-C4' energy: -34.772 flat angles P-C4'-P energy: -32.544 tors. eta vs tors. theta energy: -42.125 Dist. restrs. and SS energy: -124.200 (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: 7 ===================================== Write number: 374 Temperature: 1.050000 Total energy: -715.755095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.755095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.555095 (E_RNA) where: Base-Base interactions energy: -402.417 where: short stacking energy: -148.222 Base-Backbone interact. energy: 5.376 local terms energy: -194.514285 where: bonds (distance) C4'-P energy: -39.094 bonds (distance) P-C4' energy: -47.496 flat angles C4'-P-C4' energy: -34.497 flat angles P-C4'-P energy: -32.034 tors. eta vs tors. theta energy: -41.395 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 374 Temperature: 1.100000 Total energy: -713.120413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.120413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.920413 (E_RNA) where: Base-Base interactions energy: -396.944 where: short stacking energy: -151.209 Base-Backbone interact. energy: 5.083 local terms energy: -197.059312 where: bonds (distance) C4'-P energy: -38.742 bonds (distance) P-C4' energy: -47.689 flat angles C4'-P-C4' energy: -33.126 flat angles P-C4'-P energy: -32.601 tors. eta vs tors. theta energy: -44.902 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 374 Temperature: 1.150000 Total energy: -712.536862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.536862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.336862 (E_RNA) where: Base-Base interactions energy: -397.535 where: short stacking energy: -144.991 Base-Backbone interact. energy: 4.987 local terms energy: -195.787938 where: bonds (distance) C4'-P energy: -39.653 bonds (distance) P-C4' energy: -47.231 flat angles C4'-P-C4' energy: -36.655 flat angles P-C4'-P energy: -32.442 tors. eta vs tors. theta energy: -39.807 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 374 Temperature: 1.200000 Total energy: -713.252581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.252581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.052581 (E_RNA) where: Base-Base interactions energy: -393.438 where: short stacking energy: -154.757 Base-Backbone interact. energy: 5.350 local terms energy: -200.965182 where: bonds (distance) C4'-P energy: -40.348 bonds (distance) P-C4' energy: -47.235 flat angles C4'-P-C4' energy: -36.725 flat angles P-C4'-P energy: -33.942 tors. eta vs tors. theta energy: -42.715 Dist. restrs. and SS energy: -124.200 (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: 1 ===================================== Write number: 374 Temperature: 1.250000 Total energy: -705.249318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.249318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.049318 (E_RNA) where: Base-Base interactions energy: -387.934 where: short stacking energy: -149.699 Base-Backbone interact. energy: 5.002 local terms energy: -198.116641 where: bonds (distance) C4'-P energy: -38.527 bonds (distance) P-C4' energy: -47.452 flat angles C4'-P-C4' energy: -36.308 flat angles P-C4'-P energy: -34.770 tors. eta vs tors. theta energy: -41.060 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 374 Temperature: 1.300000 Total energy: -700.097640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.097640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.897640 (E_RNA) where: Base-Base interactions energy: -391.010 where: short stacking energy: -134.723 Base-Backbone interact. energy: 5.410 local terms energy: -190.298108 where: bonds (distance) C4'-P energy: -39.503 bonds (distance) P-C4' energy: -46.357 flat angles C4'-P-C4' energy: -34.634 flat angles P-C4'-P energy: -33.714 tors. eta vs tors. theta energy: -36.090 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 374 Temperature: 1.350000 Total energy: -701.193364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.193364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.993364 (E_RNA) where: Base-Base interactions energy: -393.656 where: short stacking energy: -144.600 Base-Backbone interact. energy: 5.196 local terms energy: -188.533186 where: bonds (distance) C4'-P energy: -36.975 bonds (distance) P-C4' energy: -46.618 flat angles C4'-P-C4' energy: -35.294 flat angles P-C4'-P energy: -29.141 tors. eta vs tors. theta energy: -40.505 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 375 Temperature: 0.900000 Total energy: -715.356129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.356129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.156129 (E_RNA) where: Base-Base interactions energy: -400.179 where: short stacking energy: -152.408 Base-Backbone interact. energy: 5.263 local terms energy: -196.240382 where: bonds (distance) C4'-P energy: -39.627 bonds (distance) P-C4' energy: -45.667 flat angles C4'-P-C4' energy: -36.474 flat angles P-C4'-P energy: -29.883 tors. eta vs tors. theta energy: -44.590 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 375 Temperature: 0.950000 Total energy: -716.148247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.148247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.948247 (E_RNA) where: Base-Base interactions energy: -397.956 where: short stacking energy: -148.781 Base-Backbone interact. energy: 5.873 local terms energy: -199.865010 where: bonds (distance) C4'-P energy: -39.955 bonds (distance) P-C4' energy: -48.176 flat angles C4'-P-C4' energy: -33.562 flat angles P-C4'-P energy: -33.403 tors. eta vs tors. theta energy: -44.770 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 375 Temperature: 1.000000 Total energy: -710.691814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.691814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.491814 (E_RNA) where: Base-Base interactions energy: -391.799 where: short stacking energy: -148.232 Base-Backbone interact. energy: 4.961 local terms energy: -199.653068 where: bonds (distance) C4'-P energy: -39.583 bonds (distance) P-C4' energy: -48.176 flat angles C4'-P-C4' energy: -35.592 flat angles P-C4'-P energy: -34.073 tors. eta vs tors. theta energy: -42.230 Dist. restrs. and SS energy: -124.200 (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: 375 Temperature: 1.050000 Total energy: -714.863812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.863812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.663812 (E_RNA) where: Base-Base interactions energy: -398.325 where: short stacking energy: -154.772 Base-Backbone interact. energy: 5.305 local terms energy: -197.644106 where: bonds (distance) C4'-P energy: -40.141 bonds (distance) P-C4' energy: -47.235 flat angles C4'-P-C4' energy: -34.388 flat angles P-C4'-P energy: -33.409 tors. eta vs tors. theta energy: -42.471 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 375 Temperature: 1.100000 Total energy: -717.246773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.246773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.046773 (E_RNA) where: Base-Base interactions energy: -403.835 where: short stacking energy: -149.083 Base-Backbone interact. energy: 5.294 local terms energy: -194.505202 where: bonds (distance) C4'-P energy: -38.125 bonds (distance) P-C4' energy: -48.182 flat angles C4'-P-C4' energy: -34.706 flat angles P-C4'-P energy: -32.469 tors. eta vs tors. theta energy: -41.022 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. 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: -709.157787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.157787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.957787 (E_RNA) where: Base-Base interactions energy: -390.560 where: short stacking energy: -144.361 Base-Backbone interact. energy: 5.870 local terms energy: -200.267936 where: bonds (distance) C4'-P energy: -39.511 bonds (distance) P-C4' energy: -47.164 flat angles C4'-P-C4' energy: -37.231 flat angles P-C4'-P energy: -34.690 tors. eta vs tors. theta energy: -41.672 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 375 Temperature: 1.200000 Total energy: -704.072823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.072823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.872823 (E_RNA) where: Base-Base interactions energy: -391.676 where: short stacking energy: -144.644 Base-Backbone interact. energy: 4.953 local terms energy: -193.149431 where: bonds (distance) C4'-P energy: -39.761 bonds (distance) P-C4' energy: -47.220 flat angles C4'-P-C4' energy: -34.488 flat angles P-C4'-P energy: -31.975 tors. eta vs tors. theta energy: -39.706 Dist. restrs. and SS energy: -124.200 (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: 1 ===================================== Write number: 375 Temperature: 1.250000 Total energy: -695.759730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.759730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.559730 (E_RNA) where: Base-Base interactions energy: -381.014 where: short stacking energy: -141.728 Base-Backbone interact. energy: 6.939 local terms energy: -197.484110 where: bonds (distance) C4'-P energy: -39.387 bonds (distance) P-C4' energy: -47.685 flat angles C4'-P-C4' energy: -35.126 flat angles P-C4'-P energy: -34.655 tors. eta vs tors. theta energy: -40.630 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 375 Temperature: 1.300000 Total energy: -703.604089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.604089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.404089 (E_RNA) where: Base-Base interactions energy: -390.813 where: short stacking energy: -152.336 Base-Backbone interact. energy: 4.701 local terms energy: -193.291886 where: bonds (distance) C4'-P energy: -36.403 bonds (distance) P-C4' energy: -47.921 flat angles C4'-P-C4' energy: -35.310 flat angles P-C4'-P energy: -31.391 tors. eta vs tors. theta energy: -42.266 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 375 Temperature: 1.350000 Total energy: -702.279353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.279353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.079353 (E_RNA) where: Base-Base interactions energy: -389.562 where: short stacking energy: -146.948 Base-Backbone interact. energy: 5.352 local terms energy: -193.869346 where: bonds (distance) C4'-P energy: -39.085 bonds (distance) P-C4' energy: -45.305 flat angles C4'-P-C4' energy: -35.283 flat angles P-C4'-P energy: -32.678 tors. eta vs tors. theta energy: -41.518 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 376 Temperature: 0.900000 Total energy: -716.819698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.819698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.619698 (E_RNA) where: Base-Base interactions energy: -399.556 where: short stacking energy: -147.783 Base-Backbone interact. energy: 4.741 local terms energy: -197.803969 where: bonds (distance) C4'-P energy: -40.116 bonds (distance) P-C4' energy: -47.161 flat angles C4'-P-C4' energy: -35.622 flat angles P-C4'-P energy: -32.342 tors. eta vs tors. theta energy: -42.564 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 376 Temperature: 0.950000 Total energy: -712.828281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.828281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.628281 (E_RNA) where: Base-Base interactions energy: -400.125 where: short stacking energy: -148.500 Base-Backbone interact. energy: 5.320 local terms energy: -193.823970 where: bonds (distance) C4'-P energy: -38.697 bonds (distance) P-C4' energy: -46.536 flat angles C4'-P-C4' energy: -34.798 flat angles P-C4'-P energy: -31.099 tors. eta vs tors. theta energy: -42.694 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 376 Temperature: 1.000000 Total energy: -715.104828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.104828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.904828 (E_RNA) where: Base-Base interactions energy: -395.374 where: short stacking energy: -151.937 Base-Backbone interact. energy: 3.709 local terms energy: -199.239668 where: bonds (distance) C4'-P energy: -39.950 bonds (distance) P-C4' energy: -48.176 flat angles C4'-P-C4' energy: -36.248 flat angles P-C4'-P energy: -31.941 tors. eta vs tors. theta energy: -42.925 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 376 Temperature: 1.050000 Total energy: -715.449819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.449819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.249819 (E_RNA) where: Base-Base interactions energy: -400.263 where: short stacking energy: -156.502 Base-Backbone interact. energy: 5.644 local terms energy: -196.630130 where: bonds (distance) C4'-P energy: -37.749 bonds (distance) P-C4' energy: -47.667 flat angles C4'-P-C4' energy: -36.194 flat angles P-C4'-P energy: -32.646 tors. eta vs tors. theta energy: -42.374 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 376 Temperature: 1.100000 Total energy: -713.610667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.610667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.410667 (E_RNA) where: Base-Base interactions energy: -397.406 where: short stacking energy: -150.357 Base-Backbone interact. energy: 5.305 local terms energy: -197.309862 where: bonds (distance) C4'-P energy: -39.495 bonds (distance) P-C4' energy: -47.713 flat angles C4'-P-C4' energy: -34.531 flat angles P-C4'-P energy: -33.105 tors. eta vs tors. theta energy: -42.466 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. 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: -713.887683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.887683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.687683 (E_RNA) where: Base-Base interactions energy: -397.952 where: short stacking energy: -144.605 Base-Backbone interact. energy: 5.059 local terms energy: -196.794968 where: bonds (distance) C4'-P energy: -39.591 bonds (distance) P-C4' energy: -47.946 flat angles C4'-P-C4' energy: -35.415 flat angles P-C4'-P energy: -33.364 tors. eta vs tors. theta energy: -40.478 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 376 Temperature: 1.200000 Total energy: -693.334126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.334126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.134126 (E_RNA) where: Base-Base interactions energy: -378.170 where: short stacking energy: -141.268 Base-Backbone interact. energy: 5.404 local terms energy: -196.367940 where: bonds (distance) C4'-P energy: -39.351 bonds (distance) P-C4' energy: -47.164 flat angles C4'-P-C4' energy: -36.361 flat angles P-C4'-P energy: -34.469 tors. eta vs tors. theta energy: -39.023 Dist. restrs. and SS energy: -124.200 (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: 9 ===================================== Write number: 376 Temperature: 1.250000 Total energy: -701.925462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.925462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.725462 (E_RNA) where: Base-Base interactions energy: -397.714 where: short stacking energy: -143.122 Base-Backbone interact. energy: 5.418 local terms energy: -185.429762 where: bonds (distance) C4'-P energy: -37.136 bonds (distance) P-C4' energy: -47.682 flat angles C4'-P-C4' energy: -32.606 flat angles P-C4'-P energy: -28.481 tors. eta vs tors. theta energy: -39.525 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 376 Temperature: 1.300000 Total energy: -711.876660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.876660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.676660 (E_RNA) where: Base-Base interactions energy: -393.051 where: short stacking energy: -153.192 Base-Backbone interact. energy: 4.288 local terms energy: -198.914553 where: bonds (distance) C4'-P energy: -39.521 bonds (distance) P-C4' energy: -48.179 flat angles C4'-P-C4' energy: -35.265 flat angles P-C4'-P energy: -33.187 tors. eta vs tors. theta energy: -42.762 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 376 Temperature: 1.350000 Total energy: -705.762659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.762659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.562659 (E_RNA) where: Base-Base interactions energy: -390.559 where: short stacking energy: -143.882 Base-Backbone interact. energy: 3.788 local terms energy: -194.791812 where: bonds (distance) C4'-P energy: -39.831 bonds (distance) P-C4' energy: -46.213 flat angles C4'-P-C4' energy: -36.640 flat angles P-C4'-P energy: -33.535 tors. eta vs tors. theta energy: -38.573 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 377 Temperature: 0.900000 Total energy: -717.024265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.024265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.824265 (E_RNA) where: Base-Base interactions energy: -403.967 where: short stacking energy: -151.869 Base-Backbone interact. energy: 5.460 local terms energy: -194.317451 where: bonds (distance) C4'-P energy: -38.845 bonds (distance) P-C4' energy: -47.431 flat angles C4'-P-C4' energy: -34.753 flat angles P-C4'-P energy: -31.018 tors. eta vs tors. theta energy: -42.270 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 377 Temperature: 0.950000 Total energy: -713.980083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.980083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.780083 (E_RNA) where: Base-Base interactions energy: -399.748 where: short stacking energy: -147.471 Base-Backbone interact. energy: 5.345 local terms energy: -195.376528 where: bonds (distance) C4'-P energy: -39.814 bonds (distance) P-C4' energy: -47.950 flat angles C4'-P-C4' energy: -32.821 flat angles P-C4'-P energy: -33.913 tors. eta vs tors. theta energy: -40.879 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 377 Temperature: 1.000000 Total energy: -713.090979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.090979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.890979 (E_RNA) where: Base-Base interactions energy: -395.804 where: short stacking energy: -145.749 Base-Backbone interact. energy: 4.681 local terms energy: -197.767945 where: bonds (distance) C4'-P energy: -39.085 bonds (distance) P-C4' energy: -46.998 flat angles C4'-P-C4' energy: -35.774 flat angles P-C4'-P energy: -32.415 tors. eta vs tors. theta energy: -43.496 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 377 Temperature: 1.050000 Total energy: -714.667538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.667538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.467538 (E_RNA) where: Base-Base interactions energy: -398.128 where: short stacking energy: -153.658 Base-Backbone interact. energy: 5.294 local terms energy: -197.633971 where: bonds (distance) C4'-P energy: -38.627 bonds (distance) P-C4' energy: -48.179 flat angles C4'-P-C4' energy: -35.196 flat angles P-C4'-P energy: -32.777 tors. eta vs tors. theta energy: -42.855 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 377 Temperature: 1.100000 Total energy: -702.538572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.538572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.338572 (E_RNA) where: Base-Base interactions energy: -386.702 where: short stacking energy: -152.056 Base-Backbone interact. energy: 5.280 local terms energy: -196.916586 where: bonds (distance) C4'-P energy: -40.356 bonds (distance) P-C4' energy: -47.263 flat angles C4'-P-C4' energy: -33.659 flat angles P-C4'-P energy: -33.367 tors. eta vs tors. theta energy: -42.271 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 377 Temperature: 1.150000 Total energy: -708.974401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.974401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.774401 (E_RNA) where: Base-Base interactions energy: -393.861 where: short stacking energy: -142.763 Base-Backbone interact. energy: 5.300 local terms energy: -196.213907 where: bonds (distance) C4'-P energy: -39.503 bonds (distance) P-C4' energy: -47.502 flat angles C4'-P-C4' energy: -35.744 flat angles P-C4'-P energy: -32.994 tors. eta vs tors. theta energy: -40.471 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 377 Temperature: 1.200000 Total energy: -704.617628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.617628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.417628 (E_RNA) where: Base-Base interactions energy: -391.207 where: short stacking energy: -143.568 Base-Backbone interact. energy: 5.346 local terms energy: -194.556596 where: bonds (distance) C4'-P energy: -38.511 bonds (distance) P-C4' energy: -47.918 flat angles C4'-P-C4' energy: -33.413 flat angles P-C4'-P energy: -33.819 tors. eta vs tors. theta energy: -40.896 Dist. restrs. and SS energy: -124.200 (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: 6 ===================================== Write number: 377 Temperature: 1.250000 Total energy: -704.011371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.011371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.811371 (E_RNA) where: Base-Base interactions energy: -393.787 where: short stacking energy: -141.346 Base-Backbone interact. energy: 5.458 local terms energy: -191.482227 where: bonds (distance) C4'-P energy: -36.581 bonds (distance) P-C4' energy: -47.235 flat angles C4'-P-C4' energy: -35.050 flat angles P-C4'-P energy: -32.750 tors. eta vs tors. theta energy: -39.867 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 377 Temperature: 1.300000 Total energy: -706.205442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.205442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.005442 (E_RNA) where: Base-Base interactions energy: -391.036 where: short stacking energy: -146.868 Base-Backbone interact. energy: 5.468 local terms energy: -196.436999 where: bonds (distance) C4'-P energy: -38.982 bonds (distance) P-C4' energy: -47.943 flat angles C4'-P-C4' energy: -34.718 flat angles P-C4'-P energy: -31.771 tors. eta vs tors. theta energy: -43.023 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 377 Temperature: 1.350000 Total energy: -701.211070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.211070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.011070 (E_RNA) where: Base-Base interactions energy: -389.619 where: short stacking energy: -145.915 Base-Backbone interact. energy: 7.334 local terms energy: -194.725729 where: bonds (distance) C4'-P energy: -38.333 bonds (distance) P-C4' energy: -45.099 flat angles C4'-P-C4' energy: -34.974 flat angles P-C4'-P energy: -34.081 tors. eta vs tors. theta energy: -42.238 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 378 Temperature: 0.900000 Total energy: -718.995244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.995244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.795244 (E_RNA) where: Base-Base interactions energy: -402.606 where: short stacking energy: -148.442 Base-Backbone interact. energy: 5.293 local terms energy: -197.482801 where: bonds (distance) C4'-P energy: -40.704 bonds (distance) P-C4' energy: -47.682 flat angles C4'-P-C4' energy: -33.914 flat angles P-C4'-P energy: -33.848 tors. eta vs tors. theta energy: -41.335 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 378 Temperature: 0.950000 Total energy: -711.910704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.910704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.710704 (E_RNA) where: Base-Base interactions energy: -398.641 where: short stacking energy: -149.394 Base-Backbone interact. energy: 5.457 local terms energy: -194.527563 where: bonds (distance) C4'-P energy: -39.371 bonds (distance) P-C4' energy: -46.906 flat angles C4'-P-C4' energy: -34.816 flat angles P-C4'-P energy: -31.996 tors. eta vs tors. theta energy: -41.439 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 378 Temperature: 1.000000 Total energy: -717.140647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.140647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.940647 (E_RNA) where: Base-Base interactions energy: -396.137 where: short stacking energy: -154.128 Base-Backbone interact. energy: 5.295 local terms energy: -202.098356 where: bonds (distance) C4'-P energy: -40.240 bonds (distance) P-C4' energy: -47.943 flat angles C4'-P-C4' energy: -36.954 flat angles P-C4'-P energy: -33.682 tors. eta vs tors. theta energy: -43.279 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 378 Temperature: 1.050000 Total energy: -712.804845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.804845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.604845 (E_RNA) where: Base-Base interactions energy: -396.585 where: short stacking energy: -143.944 Base-Backbone interact. energy: 5.244 local terms energy: -197.263649 where: bonds (distance) C4'-P energy: -38.873 bonds (distance) P-C4' energy: -47.452 flat angles C4'-P-C4' energy: -35.515 flat angles P-C4'-P energy: -33.937 tors. eta vs tors. theta energy: -41.486 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 378 Temperature: 1.100000 Total energy: -712.967832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.967832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.767832 (E_RNA) where: Base-Base interactions energy: -395.660 where: short stacking energy: -148.241 Base-Backbone interact. energy: 5.304 local terms energy: -198.411919 where: bonds (distance) C4'-P energy: -39.761 bonds (distance) P-C4' energy: -47.682 flat angles C4'-P-C4' energy: -36.822 flat angles P-C4'-P energy: -31.643 tors. eta vs tors. theta energy: -42.504 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 378 Temperature: 1.150000 Total energy: -701.147845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.147845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.947845 (E_RNA) where: Base-Base interactions energy: -383.939 where: short stacking energy: -145.250 Base-Backbone interact. energy: 5.296 local terms energy: -198.304519 where: bonds (distance) C4'-P energy: -39.653 bonds (distance) P-C4' energy: -47.428 flat angles C4'-P-C4' energy: -36.417 flat angles P-C4'-P energy: -31.981 tors. eta vs tors. theta energy: -42.826 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 378 Temperature: 1.200000 Total energy: -710.421605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.421605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.221605 (E_RNA) where: Base-Base interactions energy: -396.470 where: short stacking energy: -145.713 Base-Backbone interact. energy: 5.251 local terms energy: -195.002896 where: bonds (distance) C4'-P energy: -40.356 bonds (distance) P-C4' energy: -47.256 flat angles C4'-P-C4' energy: -33.060 flat angles P-C4'-P energy: -33.261 tors. eta vs tors. theta energy: -41.070 Dist. restrs. and SS energy: -124.200 (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: 4 ===================================== Write number: 378 Temperature: 1.250000 Total energy: -707.404541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.404541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.204541 (E_RNA) where: Base-Base interactions energy: -395.932 where: short stacking energy: -147.941 Base-Backbone interact. energy: 4.714 local terms energy: -191.986920 where: bonds (distance) C4'-P energy: -39.036 bonds (distance) P-C4' energy: -45.474 flat angles C4'-P-C4' energy: -36.691 flat angles P-C4'-P energy: -29.458 tors. eta vs tors. theta energy: -41.328 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 378 Temperature: 1.300000 Total energy: -710.020297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.020297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.820297 (E_RNA) where: Base-Base interactions energy: -398.825 where: short stacking energy: -155.278 Base-Backbone interact. energy: 3.948 local terms energy: -190.943102 where: bonds (distance) C4'-P energy: -35.665 bonds (distance) P-C4' energy: -47.008 flat angles C4'-P-C4' energy: -36.688 flat angles P-C4'-P energy: -28.966 tors. eta vs tors. theta energy: -42.615 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 378 Temperature: 1.350000 Total energy: -698.007843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.007843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.807843 (E_RNA) where: Base-Base interactions energy: -381.406 where: short stacking energy: -144.052 Base-Backbone interact. energy: 5.296 local terms energy: -197.698218 where: bonds (distance) C4'-P energy: -39.839 bonds (distance) P-C4' energy: -47.943 flat angles C4'-P-C4' energy: -34.013 flat angles P-C4'-P energy: -34.264 tors. eta vs tors. theta energy: -41.640 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 379 Temperature: 0.900000 Total energy: -722.342817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.342817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.142817 (E_RNA) where: Base-Base interactions energy: -411.785 where: short stacking energy: -151.032 Base-Backbone interact. energy: 5.896 local terms energy: -192.253621 where: bonds (distance) C4'-P energy: -38.969 bonds (distance) P-C4' energy: -47.167 flat angles C4'-P-C4' energy: -34.072 flat angles P-C4'-P energy: -33.747 tors. eta vs tors. theta energy: -38.298 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 379 Temperature: 0.950000 Total energy: -713.393323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.393323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.193323 (E_RNA) where: Base-Base interactions energy: -396.718 where: short stacking energy: -146.403 Base-Backbone interact. energy: 5.431 local terms energy: -197.905755 where: bonds (distance) C4'-P energy: -39.201 bonds (distance) P-C4' energy: -46.977 flat angles C4'-P-C4' energy: -36.249 flat angles P-C4'-P energy: -32.833 tors. eta vs tors. theta energy: -42.645 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 379 Temperature: 1.000000 Total energy: -711.366472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.366472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.166472 (E_RNA) where: Base-Base interactions energy: -395.411 where: short stacking energy: -150.365 Base-Backbone interact. energy: 5.310 local terms energy: -197.065438 where: bonds (distance) C4'-P energy: -40.356 bonds (distance) P-C4' energy: -47.664 flat angles C4'-P-C4' energy: -35.130 flat angles P-C4'-P energy: -32.592 tors. eta vs tors. theta energy: -41.323 Dist. restrs. and SS energy: -124.200 (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: 1 ===================================== Write number: 379 Temperature: 1.050000 Total energy: -717.593943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.593943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.393943 (E_RNA) where: Base-Base interactions energy: -403.923 where: short stacking energy: -144.307 Base-Backbone interact. energy: 5.141 local terms energy: -194.611704 where: bonds (distance) C4'-P energy: -39.602 bonds (distance) P-C4' energy: -47.452 flat angles C4'-P-C4' energy: -36.526 flat angles P-C4'-P energy: -31.861 tors. eta vs tors. theta energy: -39.170 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 379 Temperature: 1.100000 Total energy: -722.127465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.127465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.927465 (E_RNA) where: Base-Base interactions energy: -405.976 where: short stacking energy: -148.850 Base-Backbone interact. energy: 4.755 local terms energy: -196.705771 where: bonds (distance) C4'-P energy: -40.249 bonds (distance) P-C4' energy: -47.492 flat angles C4'-P-C4' energy: -35.283 flat angles P-C4'-P energy: -31.491 tors. eta vs tors. theta energy: -42.191 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 379 Temperature: 1.150000 Total energy: -707.540500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.540500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.340500 (E_RNA) where: Base-Base interactions energy: -391.292 where: short stacking energy: -144.764 Base-Backbone interact. energy: 5.272 local terms energy: -197.320824 where: bonds (distance) C4'-P energy: -39.259 bonds (distance) P-C4' energy: -47.492 flat angles C4'-P-C4' energy: -35.335 flat angles P-C4'-P energy: -34.910 tors. eta vs tors. theta energy: -40.324 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 379 Temperature: 1.200000 Total energy: -706.737870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.737870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.537870 (E_RNA) where: Base-Base interactions energy: -392.289 where: short stacking energy: -145.783 Base-Backbone interact. energy: 5.441 local terms energy: -195.690096 where: bonds (distance) C4'-P energy: -39.335 bonds (distance) P-C4' energy: -48.172 flat angles C4'-P-C4' energy: -34.873 flat angles P-C4'-P energy: -33.396 tors. eta vs tors. theta energy: -39.914 Dist. restrs. and SS energy: -124.200 (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: 3 ===================================== Write number: 379 Temperature: 1.250000 Total energy: -706.882227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.882227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.682227 (E_RNA) where: Base-Base interactions energy: -398.939 where: short stacking energy: -154.338 Base-Backbone interact. energy: 5.428 local terms energy: -189.171678 where: bonds (distance) C4'-P energy: -33.840 bonds (distance) P-C4' energy: -47.657 flat angles C4'-P-C4' energy: -34.794 flat angles P-C4'-P energy: -31.738 tors. eta vs tors. theta energy: -41.143 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 379 Temperature: 1.300000 Total energy: -704.310617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.310617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.110617 (E_RNA) where: Base-Base interactions energy: -396.434 where: short stacking energy: -151.595 Base-Backbone interact. energy: 7.218 local terms energy: -190.894727 where: bonds (distance) C4'-P energy: -39.077 bonds (distance) P-C4' energy: -48.176 flat angles C4'-P-C4' energy: -35.494 flat angles P-C4'-P energy: -29.395 tors. eta vs tors. theta energy: -38.752 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 379 Temperature: 1.350000 Total energy: -699.253111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.253111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.053111 (E_RNA) where: Base-Base interactions energy: -385.421 where: short stacking energy: -143.974 Base-Backbone interact. energy: 5.415 local terms energy: -195.047479 where: bonds (distance) C4'-P energy: -38.866 bonds (distance) P-C4' energy: -47.657 flat angles C4'-P-C4' energy: -35.742 flat angles P-C4'-P energy: -32.535 tors. eta vs tors. theta energy: -40.248 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 380 Temperature: 0.900000 Total energy: -716.633090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.633090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.433090 (E_RNA) where: Base-Base interactions energy: -399.437 where: short stacking energy: -153.923 Base-Backbone interact. energy: 2.922 local terms energy: -195.918322 where: bonds (distance) C4'-P energy: -38.287 bonds (distance) P-C4' energy: -46.977 flat angles C4'-P-C4' energy: -36.624 flat angles P-C4'-P energy: -32.237 tors. eta vs tors. theta energy: -41.793 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 380 Temperature: 0.950000 Total energy: -717.957731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.957731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.757731 (E_RNA) where: Base-Base interactions energy: -400.819 where: short stacking energy: -144.861 Base-Backbone interact. energy: 5.320 local terms energy: -198.258719 where: bonds (distance) C4'-P energy: -39.281 bonds (distance) P-C4' energy: -47.943 flat angles C4'-P-C4' energy: -35.278 flat angles P-C4'-P energy: -35.310 tors. eta vs tors. theta energy: -40.447 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 380 Temperature: 1.000000 Total energy: -720.705692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.705692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.505692 (E_RNA) where: Base-Base interactions energy: -400.577 where: short stacking energy: -148.893 Base-Backbone interact. energy: 4.661 local terms energy: -200.589569 where: bonds (distance) C4'-P energy: -39.868 bonds (distance) P-C4' energy: -48.179 flat angles C4'-P-C4' energy: -36.147 flat angles P-C4'-P energy: -34.579 tors. eta vs tors. theta energy: -41.817 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 380 Temperature: 1.050000 Total energy: -714.205618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.205618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.005618 (E_RNA) where: Base-Base interactions energy: -399.035 where: short stacking energy: -153.568 Base-Backbone interact. energy: 5.444 local terms energy: -196.414459 where: bonds (distance) C4'-P energy: -39.876 bonds (distance) P-C4' energy: -45.719 flat angles C4'-P-C4' energy: -33.996 flat angles P-C4'-P energy: -33.123 tors. eta vs tors. theta energy: -43.700 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 380 Temperature: 1.100000 Total energy: -711.207806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.207806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.007806 (E_RNA) where: Base-Base interactions energy: -396.196 where: short stacking energy: -146.691 Base-Backbone interact. energy: 5.813 local terms energy: -196.625619 where: bonds (distance) C4'-P energy: -39.984 bonds (distance) P-C4' energy: -47.474 flat angles C4'-P-C4' energy: -34.495 flat angles P-C4'-P energy: -31.578 tors. eta vs tors. theta energy: -43.094 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 380 Temperature: 1.150000 Total energy: -710.448760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.448760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.248760 (E_RNA) where: Base-Base interactions energy: -398.277 where: short stacking energy: -150.994 Base-Backbone interact. energy: 5.436 local terms energy: -193.407361 where: bonds (distance) C4'-P energy: -39.637 bonds (distance) P-C4' energy: -47.477 flat angles C4'-P-C4' energy: -33.186 flat angles P-C4'-P energy: -28.177 tors. eta vs tors. theta energy: -44.931 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 380 Temperature: 1.200000 Total energy: -702.613889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.613889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.413889 (E_RNA) where: Base-Base interactions energy: -391.981 where: short stacking energy: -146.901 Base-Backbone interact. energy: 6.020 local terms energy: -192.452998 where: bonds (distance) C4'-P energy: -39.351 bonds (distance) P-C4' energy: -45.548 flat angles C4'-P-C4' energy: -33.484 flat angles P-C4'-P energy: -31.593 tors. eta vs tors. theta energy: -42.477 Dist. restrs. and SS energy: -124.200 (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: 380 Temperature: 1.250000 Total energy: -703.805047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.805047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.605047 (E_RNA) where: Base-Base interactions energy: -389.779 where: short stacking energy: -151.220 Base-Backbone interact. energy: 6.031 local terms energy: -195.857040 where: bonds (distance) C4'-P energy: -39.823 bonds (distance) P-C4' energy: -47.449 flat angles C4'-P-C4' energy: -35.159 flat angles P-C4'-P energy: -32.081 tors. eta vs tors. theta energy: -41.346 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 380 Temperature: 1.300000 Total energy: -704.851901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.851901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.651901 (E_RNA) where: Base-Base interactions energy: -391.737 where: short stacking energy: -148.844 Base-Backbone interact. energy: 5.351 local terms energy: -194.265535 where: bonds (distance) C4'-P energy: -36.112 bonds (distance) P-C4' energy: -46.353 flat angles C4'-P-C4' energy: -35.583 flat angles P-C4'-P energy: -33.751 tors. eta vs tors. theta energy: -42.466 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 380 Temperature: 1.350000 Total energy: -704.390553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.390553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.190553 (E_RNA) where: Base-Base interactions energy: -390.608 where: short stacking energy: -146.281 Base-Backbone interact. energy: 4.890 local terms energy: -194.472433 where: bonds (distance) C4'-P energy: -39.173 bonds (distance) P-C4' energy: -47.921 flat angles C4'-P-C4' energy: -34.559 flat angles P-C4'-P energy: -30.535 tors. eta vs tors. theta energy: -42.284 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 381 Temperature: 0.900000 Total energy: -717.337139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.337139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.137139 (E_RNA) where: Base-Base interactions energy: -402.588 where: short stacking energy: -147.905 Base-Backbone interact. energy: 5.213 local terms energy: -195.761840 where: bonds (distance) C4'-P energy: -37.363 bonds (distance) P-C4' energy: -46.536 flat angles C4'-P-C4' energy: -35.832 flat angles P-C4'-P energy: -33.018 tors. eta vs tors. theta energy: -43.013 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 381 Temperature: 0.950000 Total energy: -725.922355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.922355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.722355 (E_RNA) where: Base-Base interactions energy: -411.305 where: short stacking energy: -150.748 Base-Backbone interact. energy: 5.310 local terms energy: -195.727265 where: bonds (distance) C4'-P energy: -40.216 bonds (distance) P-C4' energy: -47.943 flat angles C4'-P-C4' energy: -34.588 flat angles P-C4'-P energy: -34.634 tors. eta vs tors. theta energy: -38.346 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 381 Temperature: 1.000000 Total energy: -715.986056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.986056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.786056 (E_RNA) where: Base-Base interactions energy: -397.486 where: short stacking energy: -155.833 Base-Backbone interact. energy: 4.670 local terms energy: -198.970340 where: bonds (distance) C4'-P energy: -39.209 bonds (distance) P-C4' energy: -46.717 flat angles C4'-P-C4' energy: -36.229 flat angles P-C4'-P energy: -33.294 tors. eta vs tors. theta energy: -43.521 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 381 Temperature: 1.050000 Total energy: -713.156306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.156306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.956306 (E_RNA) where: Base-Base interactions energy: -401.050 where: short stacking energy: -143.792 Base-Backbone interact. energy: 5.177 local terms energy: -193.083514 where: bonds (distance) C4'-P energy: -39.425 bonds (distance) P-C4' energy: -46.026 flat angles C4'-P-C4' energy: -36.062 flat angles P-C4'-P energy: -32.631 tors. eta vs tors. theta energy: -38.940 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 381 Temperature: 1.100000 Total energy: -707.683044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.683044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.483044 (E_RNA) where: Base-Base interactions energy: -392.244 where: short stacking energy: -153.467 Base-Backbone interact. energy: 5.658 local terms energy: -196.897198 where: bonds (distance) C4'-P energy: -39.371 bonds (distance) P-C4' energy: -47.231 flat angles C4'-P-C4' energy: -35.294 flat angles P-C4'-P energy: -32.917 tors. eta vs tors. theta energy: -42.085 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 381 Temperature: 1.150000 Total energy: -714.420093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.420093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.220093 (E_RNA) where: Base-Base interactions energy: -397.920 where: short stacking energy: -153.349 Base-Backbone interact. energy: 5.347 local terms energy: -197.646882 where: bonds (distance) C4'-P energy: -39.131 bonds (distance) P-C4' energy: -47.685 flat angles C4'-P-C4' energy: -36.019 flat angles P-C4'-P energy: -31.196 tors. eta vs tors. theta energy: -43.616 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 381 Temperature: 1.200000 Total energy: -710.114523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.114523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.914523 (E_RNA) where: Base-Base interactions energy: -392.627 where: short stacking energy: -148.254 Base-Backbone interact. energy: 6.874 local terms energy: -200.161211 where: bonds (distance) C4'-P energy: -38.821 bonds (distance) P-C4' energy: -46.998 flat angles C4'-P-C4' energy: -35.439 flat angles P-C4'-P energy: -34.057 tors. eta vs tors. theta energy: -44.846 Dist. restrs. and SS energy: -124.200 (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: 4 ===================================== Write number: 381 Temperature: 1.250000 Total energy: -707.644610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.644610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.444610 (E_RNA) where: Base-Base interactions energy: -394.878 where: short stacking energy: -146.805 Base-Backbone interact. energy: 5.256 local terms energy: -193.822810 where: bonds (distance) C4'-P energy: -39.459 bonds (distance) P-C4' energy: -46.093 flat angles C4'-P-C4' energy: -36.713 flat angles P-C4'-P energy: -30.690 tors. eta vs tors. theta energy: -40.868 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 381 Temperature: 1.300000 Total energy: -709.599960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.599960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.399960 (E_RNA) where: Base-Base interactions energy: -392.935 where: short stacking energy: -152.360 Base-Backbone interact. energy: 5.399 local terms energy: -197.864086 where: bonds (distance) C4'-P energy: -40.054 bonds (distance) P-C4' energy: -47.925 flat angles C4'-P-C4' energy: -36.636 flat angles P-C4'-P energy: -32.247 tors. eta vs tors. theta energy: -41.002 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 381 Temperature: 1.350000 Total energy: -705.898022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.898022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.698022 (E_RNA) where: Base-Base interactions energy: -392.189 where: short stacking energy: -147.609 Base-Backbone interact. energy: 5.344 local terms energy: -194.852676 where: bonds (distance) C4'-P energy: -40.456 bonds (distance) P-C4' energy: -47.660 flat angles C4'-P-C4' energy: -33.713 flat angles P-C4'-P energy: -31.861 tors. eta vs tors. theta energy: -41.163 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 382 Temperature: 0.900000 Total energy: -718.108839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.108839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.908839 (E_RNA) where: Base-Base interactions energy: -400.418 where: short stacking energy: -144.223 Base-Backbone interact. energy: 4.571 local terms energy: -198.061548 where: bonds (distance) C4'-P energy: -40.063 bonds (distance) P-C4' energy: -47.943 flat angles C4'-P-C4' energy: -35.750 flat angles P-C4'-P energy: -33.586 tors. eta vs tors. theta energy: -40.721 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 382 Temperature: 0.950000 Total energy: -714.555948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.555948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.355948 (E_RNA) where: Base-Base interactions energy: -399.559 where: short stacking energy: -148.887 Base-Backbone interact. energy: 5.388 local terms energy: -196.184276 where: bonds (distance) C4'-P energy: -39.147 bonds (distance) P-C4' energy: -47.424 flat angles C4'-P-C4' energy: -36.269 flat angles P-C4'-P energy: -30.746 tors. eta vs tors. theta energy: -42.598 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 382 Temperature: 1.000000 Total energy: -711.553085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.553085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.353085 (E_RNA) where: Base-Base interactions energy: -392.977 where: short stacking energy: -152.178 Base-Backbone interact. energy: 5.391 local terms energy: -199.766367 where: bonds (distance) C4'-P energy: -39.777 bonds (distance) P-C4' energy: -47.256 flat angles C4'-P-C4' energy: -35.966 flat angles P-C4'-P energy: -34.130 tors. eta vs tors. theta energy: -42.637 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 382 Temperature: 1.050000 Total energy: -713.413998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.413998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.213998 (E_RNA) where: Base-Base interactions energy: -396.496 where: short stacking energy: -149.797 Base-Backbone interact. energy: 5.455 local terms energy: -198.173463 where: bonds (distance) C4'-P energy: -39.718 bonds (distance) P-C4' energy: -47.263 flat angles C4'-P-C4' energy: -34.477 flat angles P-C4'-P energy: -34.734 tors. eta vs tors. theta energy: -41.982 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 382 Temperature: 1.100000 Total energy: -714.668576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.668576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.468576 (E_RNA) where: Base-Base interactions energy: -396.076 where: short stacking energy: -153.480 Base-Backbone interact. energy: 5.329 local terms energy: -199.721389 where: bonds (distance) C4'-P energy: -40.232 bonds (distance) P-C4' energy: -47.216 flat angles C4'-P-C4' energy: -35.653 flat angles P-C4'-P energy: -34.069 tors. eta vs tors. theta energy: -42.551 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 382 Temperature: 1.150000 Total energy: -713.520330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.520330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.320330 (E_RNA) where: Base-Base interactions energy: -395.249 where: short stacking energy: -151.664 Base-Backbone interact. energy: 5.467 local terms energy: -199.538071 where: bonds (distance) C4'-P energy: -40.133 bonds (distance) P-C4' energy: -47.235 flat angles C4'-P-C4' energy: -34.787 flat angles P-C4'-P energy: -34.531 tors. eta vs tors. theta energy: -42.853 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 382 Temperature: 1.200000 Total energy: -714.437679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.437679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.237679 (E_RNA) where: Base-Base interactions energy: -396.952 where: short stacking energy: -151.389 Base-Backbone interact. energy: 5.316 local terms energy: -198.602489 where: bonds (distance) C4'-P energy: -40.356 bonds (distance) P-C4' energy: -46.710 flat angles C4'-P-C4' energy: -36.207 flat angles P-C4'-P energy: -32.655 tors. eta vs tors. theta energy: -42.675 Dist. restrs. and SS energy: -124.200 (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: 3 ===================================== Write number: 382 Temperature: 1.250000 Total energy: -703.934473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.934473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.734473 (E_RNA) where: Base-Base interactions energy: -392.100 where: short stacking energy: -140.547 Base-Backbone interact. energy: 4.640 local terms energy: -192.274541 where: bonds (distance) C4'-P energy: -39.537 bonds (distance) P-C4' energy: -45.927 flat angles C4'-P-C4' energy: -35.134 flat angles P-C4'-P energy: -32.793 tors. eta vs tors. theta energy: -38.883 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 382 Temperature: 1.300000 Total energy: -702.426606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.426606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.226606 (E_RNA) where: Base-Base interactions energy: -391.870 where: short stacking energy: -145.799 Base-Backbone interact. energy: 5.381 local terms energy: -191.738266 where: bonds (distance) C4'-P energy: -39.351 bonds (distance) P-C4' energy: -47.946 flat angles C4'-P-C4' energy: -33.500 flat angles P-C4'-P energy: -31.492 tors. eta vs tors. theta energy: -39.448 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 382 Temperature: 1.350000 Total energy: -698.057784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.057784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.857784 (E_RNA) where: Base-Base interactions energy: -387.790 where: short stacking energy: -149.149 Base-Backbone interact. energy: 5.297 local terms energy: -191.365193 where: bonds (distance) C4'-P energy: -37.740 bonds (distance) P-C4' energy: -47.710 flat angles C4'-P-C4' energy: -36.514 flat angles P-C4'-P energy: -29.077 tors. eta vs tors. theta energy: -40.324 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 383 Temperature: 0.900000 Total energy: -716.687487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.687487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.487487 (E_RNA) where: Base-Base interactions energy: -399.030 where: short stacking energy: -144.498 Base-Backbone interact. energy: 5.163 local terms energy: -198.620853 where: bonds (distance) C4'-P energy: -39.583 bonds (distance) P-C4' energy: -47.474 flat angles C4'-P-C4' energy: -36.586 flat angles P-C4'-P energy: -32.610 tors. eta vs tors. theta energy: -42.368 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 383 Temperature: 0.950000 Total energy: -715.517161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.517161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.317161 (E_RNA) where: Base-Base interactions energy: -398.973 where: short stacking energy: -152.878 Base-Backbone interact. energy: 5.382 local terms energy: -197.725543 where: bonds (distance) C4'-P energy: -39.992 bonds (distance) P-C4' energy: -47.496 flat angles C4'-P-C4' energy: -36.287 flat angles P-C4'-P energy: -31.014 tors. eta vs tors. theta energy: -42.937 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 383 Temperature: 1.000000 Total energy: -715.180074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.180074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.980074 (E_RNA) where: Base-Base interactions energy: -397.818 where: short stacking energy: -152.852 Base-Backbone interact. energy: 5.297 local terms energy: -198.458493 where: bonds (distance) C4'-P energy: -39.085 bonds (distance) P-C4' energy: -47.397 flat angles C4'-P-C4' energy: -35.759 flat angles P-C4'-P energy: -33.548 tors. eta vs tors. theta energy: -42.670 Dist. restrs. and SS energy: -124.200 (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: 6 ===================================== Write number: 383 Temperature: 1.050000 Total energy: -716.079562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.079562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.879562 (E_RNA) where: Base-Base interactions energy: -398.121 where: short stacking energy: -154.698 Base-Backbone interact. energy: 5.299 local terms energy: -199.057352 where: bonds (distance) C4'-P energy: -38.880 bonds (distance) P-C4' energy: -47.710 flat angles C4'-P-C4' energy: -36.514 flat angles P-C4'-P energy: -33.072 tors. eta vs tors. theta energy: -42.883 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 383 Temperature: 1.100000 Total energy: -708.473165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.473165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.273165 (E_RNA) where: Base-Base interactions energy: -391.358 where: short stacking energy: -149.847 Base-Backbone interact. energy: 5.177 local terms energy: -198.092747 where: bonds (distance) C4'-P energy: -40.588 bonds (distance) P-C4' energy: -47.943 flat angles C4'-P-C4' energy: -34.043 flat angles P-C4'-P energy: -33.809 tors. eta vs tors. theta energy: -41.711 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. 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: -713.163157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.163157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.963157 (E_RNA) where: Base-Base interactions energy: -399.828 where: short stacking energy: -152.013 Base-Backbone interact. energy: 5.221 local terms energy: -194.355896 where: bonds (distance) C4'-P energy: -40.480 bonds (distance) P-C4' energy: -46.579 flat angles C4'-P-C4' energy: -35.299 flat angles P-C4'-P energy: -28.287 tors. eta vs tors. theta energy: -43.710 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 383 Temperature: 1.200000 Total energy: -713.358299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.358299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.158299 (E_RNA) where: Base-Base interactions energy: -399.254 where: short stacking energy: -145.545 Base-Backbone interact. energy: 4.716 local terms energy: -194.620379 where: bonds (distance) C4'-P energy: -39.947 bonds (distance) P-C4' energy: -47.950 flat angles C4'-P-C4' energy: -32.818 flat angles P-C4'-P energy: -32.325 tors. eta vs tors. theta energy: -41.581 Dist. restrs. and SS energy: -124.200 (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: 9 ===================================== Write number: 383 Temperature: 1.250000 Total energy: -701.961973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.961973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.761973 (E_RNA) where: Base-Base interactions energy: -389.193 where: short stacking energy: -142.061 Base-Backbone interact. energy: 5.279 local terms energy: -193.848220 where: bonds (distance) C4'-P energy: -39.876 bonds (distance) P-C4' energy: -47.238 flat angles C4'-P-C4' energy: -36.218 flat angles P-C4'-P energy: -30.853 tors. eta vs tors. theta energy: -39.663 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 383 Temperature: 1.300000 Total energy: -696.626578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.626578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.426578 (E_RNA) where: Base-Base interactions energy: -386.555 where: short stacking energy: -143.106 Base-Backbone interact. energy: 5.900 local terms energy: -191.771705 where: bonds (distance) C4'-P energy: -39.947 bonds (distance) P-C4' energy: -46.157 flat angles C4'-P-C4' energy: -34.735 flat angles P-C4'-P energy: -31.378 tors. eta vs tors. theta energy: -39.554 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 383 Temperature: 1.350000 Total energy: -697.261569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.261569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.061569 (E_RNA) where: Base-Base interactions energy: -382.806 where: short stacking energy: -146.909 Base-Backbone interact. energy: 5.159 local terms energy: -195.415005 where: bonds (distance) C4'-P energy: -39.387 bonds (distance) P-C4' energy: -47.685 flat angles C4'-P-C4' energy: -33.815 flat angles P-C4'-P energy: -34.918 tors. eta vs tors. theta energy: -39.610 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 384 Temperature: 0.900000 Total energy: -714.844685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.844685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.644685 (E_RNA) where: Base-Base interactions energy: -398.848 where: short stacking energy: -147.342 Base-Backbone interact. energy: 5.076 local terms energy: -196.872836 where: bonds (distance) C4'-P energy: -39.094 bonds (distance) P-C4' energy: -47.928 flat angles C4'-P-C4' energy: -34.576 flat angles P-C4'-P energy: -33.364 tors. eta vs tors. theta energy: -41.911 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 384 Temperature: 0.950000 Total energy: -714.360897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.360897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.160897 (E_RNA) where: Base-Base interactions energy: -397.877 where: short stacking energy: -147.897 Base-Backbone interact. energy: 5.460 local terms energy: -197.743670 where: bonds (distance) C4'-P energy: -40.124 bonds (distance) P-C4' energy: -47.946 flat angles C4'-P-C4' energy: -34.533 flat angles P-C4'-P energy: -31.895 tors. eta vs tors. theta energy: -43.244 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 384 Temperature: 1.000000 Total energy: -717.000501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.000501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.800501 (E_RNA) where: Base-Base interactions energy: -401.003 where: short stacking energy: -154.990 Base-Backbone interact. energy: 5.404 local terms energy: -197.201749 where: bonds (distance) C4'-P energy: -39.276 bonds (distance) P-C4' energy: -46.090 flat angles C4'-P-C4' energy: -36.534 flat angles P-C4'-P energy: -32.808 tors. eta vs tors. theta energy: -42.494 Dist. restrs. and SS energy: -124.200 (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: 1 ===================================== Write number: 384 Temperature: 1.050000 Total energy: -718.606082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.606082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.406082 (E_RNA) where: Base-Base interactions energy: -402.935 where: short stacking energy: -146.528 Base-Backbone interact. energy: 5.343 local terms energy: -196.814344 where: bonds (distance) C4'-P energy: -40.232 bonds (distance) P-C4' energy: -47.256 flat angles C4'-P-C4' energy: -33.285 flat angles P-C4'-P energy: -33.240 tors. eta vs tors. theta energy: -42.801 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 384 Temperature: 1.100000 Total energy: -712.574494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.574494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.374494 (E_RNA) where: Base-Base interactions energy: -395.763 where: short stacking energy: -152.142 Base-Backbone interact. energy: 5.285 local terms energy: -197.897256 where: bonds (distance) C4'-P energy: -39.653 bonds (distance) P-C4' energy: -46.551 flat angles C4'-P-C4' energy: -36.141 flat angles P-C4'-P energy: -32.528 tors. eta vs tors. theta energy: -43.024 Dist. restrs. and SS energy: -124.200 (S_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: 384 Temperature: 1.150000 Total energy: -710.450785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.450785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.250785 (E_RNA) where: Base-Base interactions energy: -395.063 where: short stacking energy: -150.959 Base-Backbone interact. energy: 5.312 local terms energy: -196.499716 where: bonds (distance) C4'-P energy: -38.154 bonds (distance) P-C4' energy: -46.468 flat angles C4'-P-C4' energy: -36.617 flat angles P-C4'-P energy: -31.707 tors. eta vs tors. theta energy: -43.553 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 384 Temperature: 1.200000 Total energy: -710.027468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.027468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.827468 (E_RNA) where: Base-Base interactions energy: -396.139 where: short stacking energy: -151.954 Base-Backbone interact. energy: 5.306 local terms energy: -194.994970 where: bonds (distance) C4'-P energy: -38.899 bonds (distance) P-C4' energy: -47.474 flat angles C4'-P-C4' energy: -33.407 flat angles P-C4'-P energy: -33.429 tors. eta vs tors. theta energy: -41.786 Dist. restrs. and SS energy: -124.200 (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: 10 ===================================== Write number: 384 Temperature: 1.250000 Total energy: -713.376502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.376502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.176502 (E_RNA) where: Base-Base interactions energy: -402.421 where: short stacking energy: -144.619 Base-Backbone interact. energy: 4.836 local terms energy: -191.591863 where: bonds (distance) C4'-P energy: -38.556 bonds (distance) P-C4' energy: -45.912 flat angles C4'-P-C4' energy: -33.327 flat angles P-C4'-P energy: -34.053 tors. eta vs tors. theta energy: -39.744 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 384 Temperature: 1.300000 Total energy: -702.587236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.587236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.387236 (E_RNA) where: Base-Base interactions energy: -399.370 where: short stacking energy: -145.052 Base-Backbone interact. energy: 7.624 local terms energy: -186.641360 where: bonds (distance) C4'-P energy: -36.101 bonds (distance) P-C4' energy: -45.977 flat angles C4'-P-C4' energy: -30.525 flat angles P-C4'-P energy: -32.961 tors. eta vs tors. theta energy: -41.078 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 384 Temperature: 1.350000 Total energy: -701.500208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.500208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.300208 (E_RNA) where: Base-Base interactions energy: -389.686 where: short stacking energy: -144.506 Base-Backbone interact. energy: 5.348 local terms energy: -192.962155 where: bonds (distance) C4'-P energy: -38.978 bonds (distance) P-C4' energy: -45.928 flat angles C4'-P-C4' energy: -34.630 flat angles P-C4'-P energy: -33.270 tors. eta vs tors. theta energy: -40.157 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 385 Temperature: 0.900000 Total energy: -717.299971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.299971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.099971 (E_RNA) where: Base-Base interactions energy: -400.891 where: short stacking energy: -150.497 Base-Backbone interact. energy: 5.247 local terms energy: -197.455864 where: bonds (distance) C4'-P energy: -40.054 bonds (distance) P-C4' energy: -47.452 flat angles C4'-P-C4' energy: -35.991 flat angles P-C4'-P energy: -32.297 tors. eta vs tors. theta energy: -41.661 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 385 Temperature: 0.950000 Total energy: -713.950891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.950891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.750891 (E_RNA) where: Base-Base interactions energy: -397.409 where: short stacking energy: -153.437 Base-Backbone interact. energy: 4.972 local terms energy: -197.314031 where: bonds (distance) C4'-P energy: -37.769 bonds (distance) P-C4' energy: -47.235 flat angles C4'-P-C4' energy: -35.024 flat angles P-C4'-P energy: -33.682 tors. eta vs tors. theta energy: -43.604 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 385 Temperature: 1.000000 Total energy: -710.189880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.189880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.989880 (E_RNA) where: Base-Base interactions energy: -393.513 where: short stacking energy: -150.053 Base-Backbone interact. energy: 4.313 local terms energy: -196.789798 where: bonds (distance) C4'-P energy: -40.162 bonds (distance) P-C4' energy: -47.238 flat angles C4'-P-C4' energy: -33.790 flat angles P-C4'-P energy: -32.448 tors. eta vs tors. theta energy: -43.152 Dist. restrs. and SS energy: -124.200 (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: 1 ===================================== Write number: 385 Temperature: 1.050000 Total energy: -715.365942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.365942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.165942 (E_RNA) where: Base-Base interactions energy: -400.422 where: short stacking energy: -144.132 Base-Backbone interact. energy: 5.314 local terms energy: -196.058782 where: bonds (distance) C4'-P energy: -38.642 bonds (distance) P-C4' energy: -47.142 flat angles C4'-P-C4' energy: -35.878 flat angles P-C4'-P energy: -33.804 tors. eta vs tors. theta energy: -40.592 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 385 Temperature: 1.100000 Total energy: -714.169516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.169516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.969516 (E_RNA) where: Base-Base interactions energy: -394.781 where: short stacking energy: -153.148 Base-Backbone interact. energy: 5.312 local terms energy: -200.499968 where: bonds (distance) C4'-P energy: -40.348 bonds (distance) P-C4' energy: -47.946 flat angles C4'-P-C4' energy: -35.877 flat angles P-C4'-P energy: -33.711 tors. eta vs tors. theta energy: -42.618 Dist. restrs. and SS energy: -124.200 (S_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: 385 Temperature: 1.150000 Total energy: -706.569955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.569955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.369955 (E_RNA) where: Base-Base interactions energy: -395.399 where: short stacking energy: -144.854 Base-Backbone interact. energy: 5.240 local terms energy: -192.210914 where: bonds (distance) C4'-P energy: -38.552 bonds (distance) P-C4' energy: -47.259 flat angles C4'-P-C4' energy: -36.606 flat angles P-C4'-P energy: -29.592 tors. eta vs tors. theta energy: -40.202 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 385 Temperature: 1.200000 Total energy: -717.267414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.267414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.067414 (E_RNA) where: Base-Base interactions energy: -399.481 where: short stacking energy: -147.619 Base-Backbone interact. energy: 5.374 local terms energy: -198.960559 where: bonds (distance) C4'-P energy: -38.688 bonds (distance) P-C4' energy: -47.424 flat angles C4'-P-C4' energy: -35.932 flat angles P-C4'-P energy: -34.704 tors. eta vs tors. theta energy: -42.212 Dist. restrs. and SS energy: -124.200 (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: 385 Temperature: 1.250000 Total energy: -709.135165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.135165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.935165 (E_RNA) where: Base-Base interactions energy: -392.781 where: short stacking energy: -149.692 Base-Backbone interact. energy: 5.424 local terms energy: -197.578184 where: bonds (distance) C4'-P energy: -39.058 bonds (distance) P-C4' energy: -47.492 flat angles C4'-P-C4' energy: -34.634 flat angles P-C4'-P energy: -31.934 tors. eta vs tors. theta energy: -44.460 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 385 Temperature: 1.300000 Total energy: -706.394544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.394544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.194544 (E_RNA) where: Base-Base interactions energy: -389.768 where: short stacking energy: -146.333 Base-Backbone interact. energy: 5.385 local terms energy: -197.812346 where: bonds (distance) C4'-P energy: -39.259 bonds (distance) P-C4' energy: -46.145 flat angles C4'-P-C4' energy: -36.141 flat angles P-C4'-P energy: -34.293 tors. eta vs tors. theta energy: -41.974 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 385 Temperature: 1.350000 Total energy: -700.668371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.668371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.468371 (E_RNA) where: Base-Base interactions energy: -385.236 where: short stacking energy: -148.519 Base-Backbone interact. energy: 5.052 local terms energy: -196.284920 where: bonds (distance) C4'-P energy: -37.302 bonds (distance) P-C4' energy: -47.424 flat angles C4'-P-C4' energy: -35.862 flat angles P-C4'-P energy: -33.311 tors. eta vs tors. theta energy: -42.386 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 386 Temperature: 0.900000 Total energy: -716.812285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.812285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.612285 (E_RNA) where: Base-Base interactions energy: -398.015 where: short stacking energy: -155.324 Base-Backbone interact. energy: 5.057 local terms energy: -199.654127 where: bonds (distance) C4'-P energy: -39.537 bonds (distance) P-C4' energy: -47.685 flat angles C4'-P-C4' energy: -35.871 flat angles P-C4'-P energy: -33.325 tors. eta vs tors. theta energy: -43.236 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 386 Temperature: 0.950000 Total energy: -714.718121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.718121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.518121 (E_RNA) where: Base-Base interactions energy: -399.224 where: short stacking energy: -148.957 Base-Backbone interact. energy: 5.417 local terms energy: -196.710774 where: bonds (distance) C4'-P energy: -38.758 bonds (distance) P-C4' energy: -47.220 flat angles C4'-P-C4' energy: -34.899 flat angles P-C4'-P energy: -34.251 tors. eta vs tors. theta energy: -41.583 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 386 Temperature: 1.000000 Total energy: -711.814117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.814117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.614117 (E_RNA) where: Base-Base interactions energy: -398.648 where: short stacking energy: -148.396 Base-Backbone interact. energy: 5.305 local terms energy: -194.271436 where: bonds (distance) C4'-P energy: -37.354 bonds (distance) P-C4' energy: -47.943 flat angles C4'-P-C4' energy: -34.072 flat angles P-C4'-P energy: -32.474 tors. eta vs tors. theta energy: -42.428 Dist. restrs. and SS energy: -124.200 (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: 1 ===================================== Write number: 386 Temperature: 1.050000 Total energy: -708.916985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.916985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.716985 (E_RNA) where: Base-Base interactions energy: -393.563 where: short stacking energy: -148.718 Base-Backbone interact. energy: 5.373 local terms energy: -196.527018 where: bonds (distance) C4'-P energy: -39.947 bonds (distance) P-C4' energy: -47.027 flat angles C4'-P-C4' energy: -35.359 flat angles P-C4'-P energy: -33.742 tors. eta vs tors. theta energy: -40.454 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 386 Temperature: 1.100000 Total energy: -715.838324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.838324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.638324 (E_RNA) where: Base-Base interactions energy: -399.164 where: short stacking energy: -153.707 Base-Backbone interact. energy: 5.319 local terms energy: -197.793279 where: bonds (distance) C4'-P energy: -39.335 bonds (distance) P-C4' energy: -47.496 flat angles C4'-P-C4' energy: -36.274 flat angles P-C4'-P energy: -32.503 tors. eta vs tors. theta energy: -42.186 Dist. restrs. and SS energy: -124.200 (S_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: 386 Temperature: 1.150000 Total energy: -715.146313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.146313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.946313 (E_RNA) where: Base-Base interactions energy: -401.353 where: short stacking energy: -147.990 Base-Backbone interact. energy: 4.666 local terms energy: -194.259786 where: bonds (distance) C4'-P energy: -38.953 bonds (distance) P-C4' energy: -48.179 flat angles C4'-P-C4' energy: -35.324 flat angles P-C4'-P energy: -29.421 tors. eta vs tors. theta energy: -42.383 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 386 Temperature: 1.200000 Total energy: -711.744879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.744879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.544879 (E_RNA) where: Base-Base interactions energy: -396.697 where: short stacking energy: -153.000 Base-Backbone interact. energy: 5.382 local terms energy: -196.229404 where: bonds (distance) C4'-P energy: -39.938 bonds (distance) P-C4' energy: -47.918 flat angles C4'-P-C4' energy: -36.179 flat angles P-C4'-P energy: -29.714 tors. eta vs tors. theta energy: -42.480 Dist. restrs. and SS energy: -124.200 (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: 5 ===================================== Write number: 386 Temperature: 1.250000 Total energy: -713.339720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.339720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.139720 (E_RNA) where: Base-Base interactions energy: -396.424 where: short stacking energy: -145.830 Base-Backbone interact. energy: 5.306 local terms energy: -198.022195 where: bonds (distance) C4'-P energy: -40.232 bonds (distance) P-C4' energy: -47.918 flat angles C4'-P-C4' energy: -35.811 flat angles P-C4'-P energy: -34.626 tors. eta vs tors. theta energy: -39.435 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 386 Temperature: 1.300000 Total energy: -704.823992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.823992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.623992 (E_RNA) where: Base-Base interactions energy: -393.231 where: short stacking energy: -153.003 Base-Backbone interact. energy: 5.426 local terms energy: -192.819855 where: bonds (distance) C4'-P energy: -39.619 bonds (distance) P-C4' energy: -45.195 flat angles C4'-P-C4' energy: -34.747 flat angles P-C4'-P energy: -31.290 tors. eta vs tors. theta energy: -41.969 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 386 Temperature: 1.350000 Total energy: -697.122588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.122588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.922588 (E_RNA) where: Base-Base interactions energy: -384.882 where: short stacking energy: -145.816 Base-Backbone interact. energy: 5.118 local terms energy: -193.158553 where: bonds (distance) C4'-P energy: -39.201 bonds (distance) P-C4' energy: -47.142 flat angles C4'-P-C4' energy: -35.899 flat angles P-C4'-P energy: -31.350 tors. eta vs tors. theta energy: -39.567 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 387 Temperature: 0.900000 Total energy: -719.875166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.875166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.675166 (E_RNA) where: Base-Base interactions energy: -406.277 where: short stacking energy: -148.114 Base-Backbone interact. energy: 5.229 local terms energy: -194.627526 where: bonds (distance) C4'-P energy: -38.581 bonds (distance) P-C4' energy: -46.984 flat angles C4'-P-C4' energy: -36.552 flat angles P-C4'-P energy: -30.734 tors. eta vs tors. theta energy: -41.777 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 387 Temperature: 0.950000 Total energy: -713.908582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.908582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.708582 (E_RNA) where: Base-Base interactions energy: -400.994 where: short stacking energy: -152.702 Base-Backbone interact. energy: 5.384 local terms energy: -194.098856 where: bonds (distance) C4'-P energy: -40.054 bonds (distance) P-C4' energy: -45.952 flat angles C4'-P-C4' energy: -35.429 flat angles P-C4'-P energy: -30.068 tors. eta vs tors. theta energy: -42.595 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 387 Temperature: 1.000000 Total energy: -715.368827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.368827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.168827 (E_RNA) where: Base-Base interactions energy: -397.621 where: short stacking energy: -154.018 Base-Backbone interact. energy: 4.251 local terms energy: -197.798726 where: bonds (distance) C4'-P energy: -39.131 bonds (distance) P-C4' energy: -45.956 flat angles C4'-P-C4' energy: -35.591 flat angles P-C4'-P energy: -34.588 tors. eta vs tors. theta energy: -42.533 Dist. restrs. and SS energy: -124.200 (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: 4 ===================================== Write number: 387 Temperature: 1.050000 Total energy: -711.326646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.326646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.126646 (E_RNA) where: Base-Base interactions energy: -393.102 where: short stacking energy: -151.851 Base-Backbone interact. energy: 4.977 local terms energy: -199.001842 where: bonds (distance) C4'-P energy: -40.046 bonds (distance) P-C4' energy: -47.664 flat angles C4'-P-C4' energy: -36.387 flat angles P-C4'-P energy: -33.133 tors. eta vs tors. theta energy: -41.772 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 387 Temperature: 1.100000 Total energy: -713.636520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.636520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.436520 (E_RNA) where: Base-Base interactions energy: -395.836 where: short stacking energy: -148.123 Base-Backbone interact. energy: 4.792 local terms energy: -198.393076 where: bonds (distance) C4'-P energy: -39.147 bonds (distance) P-C4' energy: -47.002 flat angles C4'-P-C4' energy: -35.366 flat angles P-C4'-P energy: -32.748 tors. eta vs tors. theta energy: -44.130 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 387 Temperature: 1.150000 Total energy: -708.221750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.221750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.021750 (E_RNA) where: Base-Base interactions energy: -390.872 where: short stacking energy: -149.057 Base-Backbone interact. energy: 5.333 local terms energy: -198.482850 where: bonds (distance) C4'-P energy: -40.224 bonds (distance) P-C4' energy: -48.172 flat angles C4'-P-C4' energy: -36.026 flat angles P-C4'-P energy: -31.705 tors. eta vs tors. theta energy: -42.356 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 387 Temperature: 1.200000 Total energy: -709.868709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.868709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.668709 (E_RNA) where: Base-Base interactions energy: -394.186 where: short stacking energy: -151.293 Base-Backbone interact. energy: 6.541 local terms energy: -198.023220 where: bonds (distance) C4'-P energy: -37.968 bonds (distance) P-C4' energy: -47.664 flat angles C4'-P-C4' energy: -36.183 flat angles P-C4'-P energy: -31.967 tors. eta vs tors. theta energy: -44.243 Dist. restrs. and SS energy: -124.200 (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: 3 ===================================== Write number: 387 Temperature: 1.250000 Total energy: -705.065395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.065395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.865395 (E_RNA) where: Base-Base interactions energy: -393.245 where: short stacking energy: -150.324 Base-Backbone interact. energy: 5.362 local terms energy: -192.982569 where: bonds (distance) C4'-P energy: -38.990 bonds (distance) P-C4' energy: -46.456 flat angles C4'-P-C4' energy: -33.677 flat angles P-C4'-P energy: -32.988 tors. eta vs tors. theta energy: -40.872 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 387 Temperature: 1.300000 Total energy: -702.713390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.713390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.513390 (E_RNA) where: Base-Base interactions energy: -390.552 where: short stacking energy: -142.893 Base-Backbone interact. energy: 5.059 local terms energy: -193.020457 where: bonds (distance) C4'-P energy: -37.052 bonds (distance) P-C4' energy: -47.657 flat angles C4'-P-C4' energy: -34.221 flat angles P-C4'-P energy: -33.693 tors. eta vs tors. theta energy: -40.398 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 387 Temperature: 1.350000 Total energy: -708.147782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.147782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.947782 (E_RNA) where: Base-Base interactions energy: -394.590 where: short stacking energy: -144.219 Base-Backbone interact. energy: 5.292 local terms energy: -194.649936 where: bonds (distance) C4'-P energy: -39.193 bonds (distance) P-C4' energy: -47.220 flat angles C4'-P-C4' energy: -34.277 flat angles P-C4'-P energy: -32.866 tors. eta vs tors. theta energy: -41.094 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 388 Temperature: 0.900000 Total energy: -724.020802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.020802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.820802 (E_RNA) where: Base-Base interactions energy: -404.475 where: short stacking energy: -151.348 Base-Backbone interact. energy: 4.760 local terms energy: -200.105910 where: bonds (distance) C4'-P energy: -39.210 bonds (distance) P-C4' energy: -48.172 flat angles C4'-P-C4' energy: -36.803 flat angles P-C4'-P energy: -33.270 tors. eta vs tors. theta energy: -42.651 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 388 Temperature: 0.950000 Total energy: -715.952357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.952357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.752357 (E_RNA) where: Base-Base interactions energy: -398.540 where: short stacking energy: -149.063 Base-Backbone interact. energy: 4.743 local terms energy: -197.954984 where: bonds (distance) C4'-P energy: -38.837 bonds (distance) P-C4' energy: -47.710 flat angles C4'-P-C4' energy: -36.704 flat angles P-C4'-P energy: -29.660 tors. eta vs tors. theta energy: -45.044 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 388 Temperature: 1.000000 Total energy: -718.128206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.128206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.928206 (E_RNA) where: Base-Base interactions energy: -402.076 where: short stacking energy: -146.048 Base-Backbone interact. energy: 5.304 local terms energy: -197.156199 where: bonds (distance) C4'-P energy: -40.456 bonds (distance) P-C4' energy: -47.946 flat angles C4'-P-C4' energy: -35.134 flat angles P-C4'-P energy: -32.584 tors. eta vs tors. theta energy: -41.037 Dist. restrs. and SS energy: -124.200 (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: 388 Temperature: 1.050000 Total energy: -711.456493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.456493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.256493 (E_RNA) where: Base-Base interactions energy: -396.512 where: short stacking energy: -145.482 Base-Backbone interact. energy: 5.616 local terms energy: -196.360006 where: bonds (distance) C4'-P energy: -40.356 bonds (distance) P-C4' energy: -47.689 flat angles C4'-P-C4' energy: -35.267 flat angles P-C4'-P energy: -32.069 tors. eta vs tors. theta energy: -40.979 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 388 Temperature: 1.100000 Total energy: -710.532369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.532369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.332369 (E_RNA) where: Base-Base interactions energy: -391.508 where: short stacking energy: -152.347 Base-Backbone interact. energy: 4.992 local terms energy: -199.816964 where: bonds (distance) C4'-P energy: -40.054 bonds (distance) P-C4' energy: -48.179 flat angles C4'-P-C4' energy: -35.951 flat angles P-C4'-P energy: -33.068 tors. eta vs tors. theta energy: -42.565 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 388 Temperature: 1.150000 Total energy: -704.904505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.904505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.704505 (E_RNA) where: Base-Base interactions energy: -396.293 where: short stacking energy: -144.019 Base-Backbone interact. energy: 4.799 local terms energy: -189.210171 where: bonds (distance) C4'-P energy: -37.119 bonds (distance) P-C4' energy: -48.172 flat angles C4'-P-C4' energy: -34.578 flat angles P-C4'-P energy: -29.485 tors. eta vs tors. theta energy: -39.855 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 388 Temperature: 1.200000 Total energy: -704.657975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.657975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.457975 (E_RNA) where: Base-Base interactions energy: -390.492 where: short stacking energy: -149.366 Base-Backbone interact. energy: 5.340 local terms energy: -195.305897 where: bonds (distance) C4'-P energy: -39.574 bonds (distance) P-C4' energy: -46.741 flat angles C4'-P-C4' energy: -35.422 flat angles P-C4'-P energy: -31.513 tors. eta vs tors. theta energy: -42.056 Dist. restrs. and SS energy: -124.200 (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: 9 ===================================== Write number: 388 Temperature: 1.250000 Total energy: -697.781983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.781983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.581983 (E_RNA) where: Base-Base interactions energy: -379.478 where: short stacking energy: -146.390 Base-Backbone interact. energy: 6.755 local terms energy: -200.859199 where: bonds (distance) C4'-P energy: -40.464 bonds (distance) P-C4' energy: -47.682 flat angles C4'-P-C4' energy: -36.321 flat angles P-C4'-P energy: -33.923 tors. eta vs tors. theta energy: -42.469 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 388 Temperature: 1.300000 Total energy: -706.383003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.383003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.183003 (E_RNA) where: Base-Base interactions energy: -389.390 where: short stacking energy: -147.677 Base-Backbone interact. energy: 5.221 local terms energy: -198.014922 where: bonds (distance) C4'-P energy: -38.817 bonds (distance) P-C4' energy: -47.002 flat angles C4'-P-C4' energy: -36.148 flat angles P-C4'-P energy: -33.505 tors. eta vs tors. theta energy: -42.542 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 388 Temperature: 1.350000 Total energy: -704.111197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.111197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.911197 (E_RNA) where: Base-Base interactions energy: -395.834 where: short stacking energy: -144.696 Base-Backbone interact. energy: 4.972 local terms energy: -189.049946 where: bonds (distance) C4'-P energy: -39.876 bonds (distance) P-C4' energy: -46.869 flat angles C4'-P-C4' energy: -33.267 flat angles P-C4'-P energy: -32.515 tors. eta vs tors. theta energy: -36.523 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 389 Temperature: 0.900000 Total energy: -717.184513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.184513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.984513 (E_RNA) where: Base-Base interactions energy: -403.119 where: short stacking energy: -153.405 Base-Backbone interact. energy: 5.433 local terms energy: -195.297720 where: bonds (distance) C4'-P energy: -36.883 bonds (distance) P-C4' energy: -47.946 flat angles C4'-P-C4' energy: -36.189 flat angles P-C4'-P energy: -32.994 tors. eta vs tors. theta energy: -41.285 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 389 Temperature: 0.950000 Total energy: -718.095206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.095206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.895206 (E_RNA) where: Base-Base interactions energy: -401.630 where: short stacking energy: -147.524 Base-Backbone interact. energy: 5.286 local terms energy: -197.551659 where: bonds (distance) C4'-P energy: -40.054 bonds (distance) P-C4' energy: -48.176 flat angles C4'-P-C4' energy: -35.222 flat angles P-C4'-P energy: -33.205 tors. eta vs tors. theta energy: -40.894 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 389 Temperature: 1.000000 Total energy: -709.901595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.901595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.701595 (E_RNA) where: Base-Base interactions energy: -394.468 where: short stacking energy: -141.222 Base-Backbone interact. energy: 6.210 local terms energy: -197.443505 where: bonds (distance) C4'-P energy: -39.325 bonds (distance) P-C4' energy: -47.918 flat angles C4'-P-C4' energy: -36.299 flat angles P-C4'-P energy: -31.322 tors. eta vs tors. theta energy: -42.579 Dist. restrs. and SS energy: -124.200 (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: 1 ===================================== Write number: 389 Temperature: 1.050000 Total energy: -717.916568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.916568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.716568 (E_RNA) where: Base-Base interactions energy: -402.331 where: short stacking energy: -150.311 Base-Backbone interact. energy: 5.406 local terms energy: -196.792045 where: bonds (distance) C4'-P energy: -38.581 bonds (distance) P-C4' energy: -47.685 flat angles C4'-P-C4' energy: -34.561 flat angles P-C4'-P energy: -31.499 tors. eta vs tors. theta energy: -44.467 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 389 Temperature: 1.100000 Total energy: -706.187864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.187864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.987864 (E_RNA) where: Base-Base interactions energy: -394.562 where: short stacking energy: -146.585 Base-Backbone interact. energy: 5.472 local terms energy: -192.898457 where: bonds (distance) C4'-P energy: -39.280 bonds (distance) P-C4' energy: -46.636 flat angles C4'-P-C4' energy: -35.419 flat angles P-C4'-P energy: -32.441 tors. eta vs tors. theta energy: -39.123 Dist. restrs. and SS energy: -124.200 (S_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: 389 Temperature: 1.150000 Total energy: -700.717373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.717373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.517373 (E_RNA) where: Base-Base interactions energy: -384.791 where: short stacking energy: -147.760 Base-Backbone interact. energy: 4.905 local terms energy: -196.631345 where: bonds (distance) C4'-P energy: -38.129 bonds (distance) P-C4' energy: -47.915 flat angles C4'-P-C4' energy: -36.444 flat angles P-C4'-P energy: -32.590 tors. eta vs tors. theta energy: -41.554 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 389 Temperature: 1.200000 Total energy: -707.843985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.843985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.643985 (E_RNA) where: Base-Base interactions energy: -391.530 where: short stacking energy: -150.039 Base-Backbone interact. energy: 5.756 local terms energy: -197.870863 where: bonds (distance) C4'-P energy: -38.432 bonds (distance) P-C4' energy: -47.263 flat angles C4'-P-C4' energy: -34.805 flat angles P-C4'-P energy: -34.986 tors. eta vs tors. theta energy: -42.386 Dist. restrs. and SS energy: -124.200 (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: 10 ===================================== Write number: 389 Temperature: 1.250000 Total energy: -712.496518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.496518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.296518 (E_RNA) where: Base-Base interactions energy: -397.042 where: short stacking energy: -143.849 Base-Backbone interact. energy: 5.160 local terms energy: -196.414724 where: bonds (distance) C4'-P energy: -39.181 bonds (distance) P-C4' energy: -48.182 flat angles C4'-P-C4' energy: -36.173 flat angles P-C4'-P energy: -33.332 tors. eta vs tors. theta energy: -39.545 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 389 Temperature: 1.300000 Total energy: -703.903035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.903035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.703035 (E_RNA) where: Base-Base interactions energy: -391.481 where: short stacking energy: -141.454 Base-Backbone interact. energy: 5.122 local terms energy: -193.344125 where: bonds (distance) C4'-P energy: -38.534 bonds (distance) P-C4' energy: -47.220 flat angles C4'-P-C4' energy: -35.379 flat angles P-C4'-P energy: -32.380 tors. eta vs tors. theta energy: -39.832 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 389 Temperature: 1.350000 Total energy: -699.084046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.084046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.884046 (E_RNA) where: Base-Base interactions energy: -394.207 where: short stacking energy: -151.250 Base-Backbone interact. energy: 5.295 local terms energy: -185.972465 where: bonds (distance) C4'-P energy: -37.160 bonds (distance) P-C4' energy: -46.464 flat angles C4'-P-C4' energy: -31.295 flat angles P-C4'-P energy: -29.035 tors. eta vs tors. theta energy: -42.018 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 390 Temperature: 0.900000 Total energy: -708.960887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.960887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.760887 (E_RNA) where: Base-Base interactions energy: -392.638 where: short stacking energy: -153.481 Base-Backbone interact. energy: 5.904 local terms energy: -198.026875 where: bonds (distance) C4'-P energy: -39.645 bonds (distance) P-C4' energy: -47.492 flat angles C4'-P-C4' energy: -35.571 flat angles P-C4'-P energy: -33.484 tors. eta vs tors. theta energy: -41.835 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 390 Temperature: 0.950000 Total energy: -717.509113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.509113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.309113 (E_RNA) where: Base-Base interactions energy: -401.071 where: short stacking energy: -150.174 Base-Backbone interact. energy: 5.406 local terms energy: -197.644060 where: bonds (distance) C4'-P energy: -40.456 bonds (distance) P-C4' energy: -46.747 flat angles C4'-P-C4' energy: -34.164 flat angles P-C4'-P energy: -33.914 tors. eta vs tors. theta energy: -42.363 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 390 Temperature: 1.000000 Total energy: -710.601613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.601613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.401613 (E_RNA) where: Base-Base interactions energy: -392.857 where: short stacking energy: -152.392 Base-Backbone interact. energy: 5.420 local terms energy: -198.964558 where: bonds (distance) C4'-P energy: -39.876 bonds (distance) P-C4' energy: -46.872 flat angles C4'-P-C4' energy: -36.015 flat angles P-C4'-P energy: -33.037 tors. eta vs tors. theta energy: -43.164 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 390 Temperature: 1.050000 Total energy: -713.798042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.798042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.598042 (E_RNA) where: Base-Base interactions energy: -399.560 where: short stacking energy: -146.753 Base-Backbone interact. energy: 5.701 local terms energy: -195.738794 where: bonds (distance) C4'-P energy: -40.286 bonds (distance) P-C4' energy: -47.685 flat angles C4'-P-C4' energy: -34.455 flat angles P-C4'-P energy: -33.090 tors. eta vs tors. theta energy: -40.223 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 390 Temperature: 1.100000 Total energy: -712.699402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.699402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.499402 (E_RNA) where: Base-Base interactions energy: -399.449 where: short stacking energy: -148.485 Base-Backbone interact. energy: 5.097 local terms energy: -194.147892 where: bonds (distance) C4'-P energy: -39.931 bonds (distance) P-C4' energy: -47.259 flat angles C4'-P-C4' energy: -34.063 flat angles P-C4'-P energy: -32.485 tors. eta vs tors. theta energy: -40.410 Dist. restrs. and SS energy: -124.200 (S_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: 390 Temperature: 1.150000 Total energy: -702.770668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.770668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.570668 (E_RNA) where: Base-Base interactions energy: -384.740 where: short stacking energy: -148.073 Base-Backbone interact. energy: 5.442 local terms energy: -199.272941 where: bonds (distance) C4'-P energy: -39.627 bonds (distance) P-C4' energy: -46.977 flat angles C4'-P-C4' energy: -35.777 flat angles P-C4'-P energy: -33.972 tors. eta vs tors. theta energy: -42.920 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 390 Temperature: 1.200000 Total energy: -708.740323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.740323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.540323 (E_RNA) where: Base-Base interactions energy: -396.163 where: short stacking energy: -147.105 Base-Backbone interact. energy: 5.260 local terms energy: -193.636784 where: bonds (distance) C4'-P energy: -39.992 bonds (distance) P-C4' energy: -46.318 flat angles C4'-P-C4' energy: -34.094 flat angles P-C4'-P energy: -34.446 tors. eta vs tors. theta energy: -38.786 Dist. restrs. and SS energy: -124.200 (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: 390 Temperature: 1.250000 Total energy: -710.224730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.224730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.024730 (E_RNA) where: Base-Base interactions energy: -399.110 where: short stacking energy: -150.071 Base-Backbone interact. energy: 5.380 local terms energy: -192.294287 where: bonds (distance) C4'-P energy: -39.397 bonds (distance) P-C4' energy: -45.673 flat angles C4'-P-C4' energy: -33.483 flat angles P-C4'-P energy: -33.047 tors. eta vs tors. theta energy: -40.695 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 390 Temperature: 1.300000 Total energy: -708.418639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.418639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.218639 (E_RNA) where: Base-Base interactions energy: -395.543 where: short stacking energy: -148.267 Base-Backbone interact. energy: 5.303 local terms energy: -193.978617 where: bonds (distance) C4'-P energy: -39.947 bonds (distance) P-C4' energy: -46.872 flat angles C4'-P-C4' energy: -32.875 flat angles P-C4'-P energy: -32.599 tors. eta vs tors. theta energy: -41.686 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 390 Temperature: 1.350000 Total energy: -708.647963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.647963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.447963 (E_RNA) where: Base-Base interactions energy: -391.475 where: short stacking energy: -146.352 Base-Backbone interact. energy: 5.131 local terms energy: -198.104734 where: bonds (distance) C4'-P energy: -39.947 bonds (distance) P-C4' energy: -47.710 flat angles C4'-P-C4' energy: -34.970 flat angles P-C4'-P energy: -33.678 tors. eta vs tors. theta energy: -41.799 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 391 Temperature: 0.900000 Total energy: -712.892876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.892876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.692876 (E_RNA) where: Base-Base interactions energy: -397.040 where: short stacking energy: -148.055 Base-Backbone interact. energy: 5.036 local terms energy: -196.689677 where: bonds (distance) C4'-P energy: -39.503 bonds (distance) P-C4' energy: -47.682 flat angles C4'-P-C4' energy: -35.597 flat angles P-C4'-P energy: -34.510 tors. eta vs tors. theta energy: -39.398 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 391 Temperature: 0.950000 Total energy: -712.048562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.048562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.848562 (E_RNA) where: Base-Base interactions energy: -397.185 where: short stacking energy: -148.996 Base-Backbone interact. energy: 5.508 local terms energy: -196.171349 where: bonds (distance) C4'-P energy: -36.966 bonds (distance) P-C4' energy: -48.179 flat angles C4'-P-C4' energy: -36.566 flat angles P-C4'-P energy: -32.258 tors. eta vs tors. theta energy: -42.201 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 391 Temperature: 1.000000 Total energy: -714.217127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.217127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.017127 (E_RNA) where: Base-Base interactions energy: -400.263 where: short stacking energy: -152.656 Base-Backbone interact. energy: 5.431 local terms energy: -195.184616 where: bonds (distance) C4'-P energy: -38.775 bonds (distance) P-C4' energy: -48.176 flat angles C4'-P-C4' energy: -35.502 flat angles P-C4'-P energy: -31.028 tors. eta vs tors. theta energy: -41.704 Dist. restrs. and SS energy: -124.200 (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: 3 ===================================== Write number: 391 Temperature: 1.050000 Total energy: -708.036895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.036895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.836895 (E_RNA) where: Base-Base interactions energy: -394.032 where: short stacking energy: -149.897 Base-Backbone interact. energy: 5.213 local terms energy: -195.018299 where: bonds (distance) C4'-P energy: -39.359 bonds (distance) P-C4' energy: -47.136 flat angles C4'-P-C4' energy: -34.001 flat angles P-C4'-P energy: -31.087 tors. eta vs tors. theta energy: -43.434 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 391 Temperature: 1.100000 Total energy: -711.318842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.318842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.118842 (E_RNA) where: Base-Base interactions energy: -394.494 where: short stacking energy: -147.600 Base-Backbone interact. energy: 5.452 local terms energy: -198.076665 where: bonds (distance) C4'-P energy: -40.240 bonds (distance) P-C4' energy: -47.943 flat angles C4'-P-C4' energy: -33.604 flat angles P-C4'-P energy: -32.417 tors. eta vs tors. theta energy: -43.872 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. 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: -708.717739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.717739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.517739 (E_RNA) where: Base-Base interactions energy: -393.963 where: short stacking energy: -144.859 Base-Backbone interact. energy: 5.220 local terms energy: -195.774802 where: bonds (distance) C4'-P energy: -39.511 bonds (distance) P-C4' energy: -47.685 flat angles C4'-P-C4' energy: -35.628 flat angles P-C4'-P energy: -32.872 tors. eta vs tors. theta energy: -40.078 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 391 Temperature: 1.200000 Total energy: -710.034510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.034510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.834510 (E_RNA) where: Base-Base interactions energy: -394.130 where: short stacking energy: -148.688 Base-Backbone interact. energy: 5.370 local terms energy: -197.075262 where: bonds (distance) C4'-P energy: -39.992 bonds (distance) P-C4' energy: -45.720 flat angles C4'-P-C4' energy: -36.230 flat angles P-C4'-P energy: -32.211 tors. eta vs tors. theta energy: -42.922 Dist. restrs. and SS energy: -124.200 (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: 5 ===================================== Write number: 391 Temperature: 1.250000 Total energy: -709.848936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.848936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.648936 (E_RNA) where: Base-Base interactions energy: -394.046 where: short stacking energy: -148.733 Base-Backbone interact. energy: 5.220 local terms energy: -196.822432 where: bonds (distance) C4'-P energy: -39.317 bonds (distance) P-C4' energy: -47.161 flat angles C4'-P-C4' energy: -35.706 flat angles P-C4'-P energy: -30.538 tors. eta vs tors. theta energy: -44.100 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 391 Temperature: 1.300000 Total energy: -708.304892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.304892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.104892 (E_RNA) where: Base-Base interactions energy: -396.907 where: short stacking energy: -152.540 Base-Backbone interact. energy: 5.224 local terms energy: -192.421724 where: bonds (distance) C4'-P energy: -37.914 bonds (distance) P-C4' energy: -48.176 flat angles C4'-P-C4' energy: -35.035 flat angles P-C4'-P energy: -29.083 tors. eta vs tors. theta energy: -42.214 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 391 Temperature: 1.350000 Total energy: -696.618427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.618427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.418427 (E_RNA) where: Base-Base interactions energy: -383.188 where: short stacking energy: -136.754 Base-Backbone interact. energy: 5.269 local terms energy: -194.499254 where: bonds (distance) C4'-P energy: -38.341 bonds (distance) P-C4' energy: -47.231 flat angles C4'-P-C4' energy: -36.974 flat angles P-C4'-P energy: -32.275 tors. eta vs tors. theta energy: -39.678 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 392 Temperature: 0.900000 Total energy: -719.874197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.874197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.674197 (E_RNA) where: Base-Base interactions energy: -404.025 where: short stacking energy: -148.264 Base-Backbone interact. energy: 5.298 local terms energy: -196.946833 where: bonds (distance) C4'-P energy: -40.472 bonds (distance) P-C4' energy: -46.903 flat angles C4'-P-C4' energy: -36.109 flat angles P-C4'-P energy: -32.447 tors. eta vs tors. theta energy: -41.015 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 392 Temperature: 0.950000 Total energy: -717.531384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.531384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.331384 (E_RNA) where: Base-Base interactions energy: -397.977 where: short stacking energy: -154.752 Base-Backbone interact. energy: 5.316 local terms energy: -200.670193 where: bonds (distance) C4'-P energy: -40.356 bonds (distance) P-C4' energy: -47.921 flat angles C4'-P-C4' energy: -35.451 flat angles P-C4'-P energy: -33.668 tors. eta vs tors. theta energy: -43.273 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 392 Temperature: 1.000000 Total energy: -714.549490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.549490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.349490 (E_RNA) where: Base-Base interactions energy: -398.324 where: short stacking energy: -149.152 Base-Backbone interact. energy: 5.230 local terms energy: -197.255451 where: bonds (distance) C4'-P energy: -40.046 bonds (distance) P-C4' energy: -47.918 flat angles C4'-P-C4' energy: -34.071 flat angles P-C4'-P energy: -33.302 tors. eta vs tors. theta energy: -41.918 Dist. restrs. and SS energy: -124.200 (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: 6 ===================================== Write number: 392 Temperature: 1.050000 Total energy: -710.602586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.602586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.402586 (E_RNA) where: Base-Base interactions energy: -398.136 where: short stacking energy: -147.407 Base-Backbone interact. energy: 5.339 local terms energy: -193.605590 where: bonds (distance) C4'-P energy: -38.899 bonds (distance) P-C4' energy: -47.266 flat angles C4'-P-C4' energy: -33.268 flat angles P-C4'-P energy: -32.737 tors. eta vs tors. theta energy: -41.435 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 392 Temperature: 1.100000 Total energy: -709.062748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.062748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.862748 (E_RNA) where: Base-Base interactions energy: -393.707 where: short stacking energy: -151.420 Base-Backbone interact. energy: 6.244 local terms energy: -197.399585 where: bonds (distance) C4'-P energy: -40.133 bonds (distance) P-C4' energy: -46.293 flat angles C4'-P-C4' energy: -36.778 flat angles P-C4'-P energy: -32.422 tors. eta vs tors. theta energy: -41.774 Dist. restrs. and SS energy: -124.200 (S_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: 392 Temperature: 1.150000 Total energy: -706.980752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.980752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.780752 (E_RNA) where: Base-Base interactions energy: -390.422 where: short stacking energy: -149.652 Base-Backbone interact. energy: 5.360 local terms energy: -197.718954 where: bonds (distance) C4'-P energy: -38.109 bonds (distance) P-C4' energy: -47.710 flat angles C4'-P-C4' energy: -35.897 flat angles P-C4'-P energy: -34.499 tors. eta vs tors. theta energy: -41.504 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 392 Temperature: 1.200000 Total energy: -705.909251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.909251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.709251 (E_RNA) where: Base-Base interactions energy: -390.666 where: short stacking energy: -149.452 Base-Backbone interact. energy: 4.789 local terms energy: -195.833121 where: bonds (distance) C4'-P energy: -39.495 bonds (distance) P-C4' energy: -46.977 flat angles C4'-P-C4' energy: -33.994 flat angles P-C4'-P energy: -31.352 tors. eta vs tors. theta energy: -44.016 Dist. restrs. and SS energy: -124.200 (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: 392 Temperature: 1.250000 Total energy: -712.295394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.295394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.095394 (E_RNA) where: Base-Base interactions energy: -398.370 where: short stacking energy: -148.383 Base-Backbone interact. energy: 5.250 local terms energy: -194.975673 where: bonds (distance) C4'-P energy: -39.591 bonds (distance) P-C4' energy: -46.124 flat angles C4'-P-C4' energy: -33.913 flat angles P-C4'-P energy: -32.147 tors. eta vs tors. theta energy: -43.201 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 392 Temperature: 1.300000 Total energy: -706.089375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.089375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.889375 (E_RNA) where: Base-Base interactions energy: -391.093 where: short stacking energy: -155.319 Base-Backbone interact. energy: 6.782 local terms energy: -197.578495 where: bonds (distance) C4'-P energy: -38.862 bonds (distance) P-C4' energy: -47.943 flat angles C4'-P-C4' energy: -36.627 flat angles P-C4'-P energy: -31.132 tors. eta vs tors. theta energy: -43.015 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 392 Temperature: 1.350000 Total energy: -704.014715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.014715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.814715 (E_RNA) where: Base-Base interactions energy: -385.475 where: short stacking energy: -147.805 Base-Backbone interact. energy: 5.246 local terms energy: -199.585831 where: bonds (distance) C4'-P energy: -39.387 bonds (distance) P-C4' energy: -48.172 flat angles C4'-P-C4' energy: -32.594 flat angles P-C4'-P energy: -34.368 tors. eta vs tors. theta energy: -45.065 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 393 Temperature: 0.900000 Total energy: -722.201598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.201598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.001598 (E_RNA) where: Base-Base interactions energy: -407.078 where: short stacking energy: -145.887 Base-Backbone interact. energy: 5.883 local terms energy: -196.807150 where: bonds (distance) C4'-P energy: -40.340 bonds (distance) P-C4' energy: -47.428 flat angles C4'-P-C4' energy: -35.538 flat angles P-C4'-P energy: -32.159 tors. eta vs tors. theta energy: -41.343 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 393 Temperature: 0.950000 Total energy: -716.081772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.081772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.881772 (E_RNA) where: Base-Base interactions energy: -401.485 where: short stacking energy: -145.519 Base-Backbone interact. energy: 5.056 local terms energy: -195.452709 where: bonds (distance) C4'-P energy: -38.378 bonds (distance) P-C4' energy: -47.424 flat angles C4'-P-C4' energy: -35.893 flat angles P-C4'-P energy: -32.289 tors. eta vs tors. theta energy: -41.468 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 393 Temperature: 1.000000 Total energy: -716.149273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.149273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.949273 (E_RNA) where: Base-Base interactions energy: -399.395 where: short stacking energy: -153.602 Base-Backbone interact. energy: 5.822 local terms energy: -198.375533 where: bonds (distance) C4'-P energy: -38.953 bonds (distance) P-C4' energy: -46.765 flat angles C4'-P-C4' energy: -36.043 flat angles P-C4'-P energy: -33.483 tors. eta vs tors. theta energy: -43.131 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 393 Temperature: 1.050000 Total energy: -712.788288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.788288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.588288 (E_RNA) where: Base-Base interactions energy: -395.074 where: short stacking energy: -154.269 Base-Backbone interact. energy: 5.342 local terms energy: -198.856139 where: bonds (distance) C4'-P energy: -39.095 bonds (distance) P-C4' energy: -47.921 flat angles C4'-P-C4' energy: -35.990 flat angles P-C4'-P energy: -33.224 tors. eta vs tors. theta energy: -42.625 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 393 Temperature: 1.100000 Total energy: -707.459467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.459467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.259467 (E_RNA) where: Base-Base interactions energy: -393.986 where: short stacking energy: -154.645 Base-Backbone interact. energy: 5.396 local terms energy: -194.668994 where: bonds (distance) C4'-P energy: -38.031 bonds (distance) P-C4' energy: -48.179 flat angles C4'-P-C4' energy: -33.462 flat angles P-C4'-P energy: -32.672 tors. eta vs tors. theta energy: -42.326 Dist. restrs. and SS energy: -124.200 (S_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: 393 Temperature: 1.150000 Total energy: -709.619990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.619990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.419990 (E_RNA) where: Base-Base interactions energy: -397.309 where: short stacking energy: -145.544 Base-Backbone interact. energy: 5.416 local terms energy: -193.527060 where: bonds (distance) C4'-P energy: -36.121 bonds (distance) P-C4' energy: -47.946 flat angles C4'-P-C4' energy: -34.589 flat angles P-C4'-P energy: -33.582 tors. eta vs tors. theta energy: -41.288 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 393 Temperature: 1.200000 Total energy: -709.178185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.178185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.978185 (E_RNA) where: Base-Base interactions energy: -394.504 where: short stacking energy: -148.537 Base-Backbone interact. energy: 5.314 local terms energy: -195.788489 where: bonds (distance) C4'-P energy: -39.718 bonds (distance) P-C4' energy: -48.176 flat angles C4'-P-C4' energy: -33.566 flat angles P-C4'-P energy: -34.376 tors. eta vs tors. theta energy: -39.953 Dist. restrs. and SS energy: -124.200 (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: 9 ===================================== Write number: 393 Temperature: 1.250000 Total energy: -707.465644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.465644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.265644 (E_RNA) where: Base-Base interactions energy: -393.341 where: short stacking energy: -147.938 Base-Backbone interact. energy: 5.318 local terms energy: -195.242159 where: bonds (distance) C4'-P energy: -39.877 bonds (distance) P-C4' energy: -47.943 flat angles C4'-P-C4' energy: -35.686 flat angles P-C4'-P energy: -31.131 tors. eta vs tors. theta energy: -40.606 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 393 Temperature: 1.300000 Total energy: -710.478218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.478218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.278218 (E_RNA) where: Base-Base interactions energy: -395.437 where: short stacking energy: -151.357 Base-Backbone interact. energy: 5.311 local terms energy: -196.152857 where: bonds (distance) C4'-P energy: -39.611 bonds (distance) P-C4' energy: -47.136 flat angles C4'-P-C4' energy: -34.227 flat angles P-C4'-P energy: -33.065 tors. eta vs tors. theta energy: -42.115 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 393 Temperature: 1.350000 Total energy: -701.784565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.784565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.584565 (E_RNA) where: Base-Base interactions energy: -389.396 where: short stacking energy: -148.440 Base-Backbone interact. energy: 5.483 local terms energy: -193.671378 where: bonds (distance) C4'-P energy: -38.713 bonds (distance) P-C4' energy: -47.428 flat angles C4'-P-C4' energy: -35.246 flat angles P-C4'-P energy: -32.541 tors. eta vs tors. theta energy: -39.743 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 394 Temperature: 0.900000 Total energy: -715.593652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.593652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.393652 (E_RNA) where: Base-Base interactions energy: -399.022 where: short stacking energy: -154.342 Base-Backbone interact. energy: 5.393 local terms energy: -197.764759 where: bonds (distance) C4'-P energy: -39.930 bonds (distance) P-C4' energy: -47.492 flat angles C4'-P-C4' energy: -35.875 flat angles P-C4'-P energy: -32.483 tors. eta vs tors. theta energy: -41.985 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 394 Temperature: 0.950000 Total energy: -717.899228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.899228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.699228 (E_RNA) where: Base-Base interactions energy: -401.666 where: short stacking energy: -156.266 Base-Backbone interact. energy: 5.471 local terms energy: -197.504301 where: bonds (distance) C4'-P energy: -38.854 bonds (distance) P-C4' energy: -47.921 flat angles C4'-P-C4' energy: -35.852 flat angles P-C4'-P energy: -33.378 tors. eta vs tors. theta energy: -41.499 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 394 Temperature: 1.000000 Total energy: -713.851774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.851774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.651774 (E_RNA) where: Base-Base interactions energy: -394.691 where: short stacking energy: -153.109 Base-Backbone interact. energy: 4.664 local terms energy: -199.625593 where: bonds (distance) C4'-P energy: -40.356 bonds (distance) P-C4' energy: -47.489 flat angles C4'-P-C4' energy: -35.623 flat angles P-C4'-P energy: -32.808 tors. eta vs tors. theta energy: -43.350 Dist. restrs. and SS energy: -124.200 (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: 4 ===================================== Write number: 394 Temperature: 1.050000 Total energy: -718.760697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.760697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.560697 (E_RNA) where: Base-Base interactions energy: -402.618 where: short stacking energy: -149.701 Base-Backbone interact. energy: 5.366 local terms energy: -197.308300 where: bonds (distance) C4'-P energy: -40.456 bonds (distance) P-C4' energy: -47.008 flat angles C4'-P-C4' energy: -36.446 flat angles P-C4'-P energy: -32.797 tors. eta vs tors. theta energy: -40.602 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 394 Temperature: 1.100000 Total energy: -708.168807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.168807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.968807 (E_RNA) where: Base-Base interactions energy: -397.617 where: short stacking energy: -147.951 Base-Backbone interact. energy: 5.405 local terms energy: -191.757195 where: bonds (distance) C4'-P energy: -37.864 bonds (distance) P-C4' energy: -45.406 flat angles C4'-P-C4' energy: -36.538 flat angles P-C4'-P energy: -29.939 tors. eta vs tors. theta energy: -42.009 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 394 Temperature: 1.150000 Total energy: -705.842453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.842453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.642453 (E_RNA) where: Base-Base interactions energy: -388.436 where: short stacking energy: -151.951 Base-Backbone interact. energy: 5.029 local terms energy: -198.235936 where: bonds (distance) C4'-P energy: -39.760 bonds (distance) P-C4' energy: -47.943 flat angles C4'-P-C4' energy: -35.688 flat angles P-C4'-P energy: -32.886 tors. eta vs tors. theta energy: -41.959 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 394 Temperature: 1.200000 Total energy: -711.446787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.446787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.246787 (E_RNA) where: Base-Base interactions energy: -397.625 where: short stacking energy: -144.965 Base-Backbone interact. energy: 5.269 local terms energy: -194.890646 where: bonds (distance) C4'-P energy: -38.154 bonds (distance) P-C4' energy: -47.400 flat angles C4'-P-C4' energy: -34.354 flat angles P-C4'-P energy: -33.563 tors. eta vs tors. theta energy: -41.420 Dist. restrs. and SS energy: -124.200 (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: 9 ===================================== Write number: 394 Temperature: 1.250000 Total energy: -699.754394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.754394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.554394 (E_RNA) where: Base-Base interactions energy: -385.340 where: short stacking energy: -149.910 Base-Backbone interact. energy: 5.445 local terms energy: -195.658975 where: bonds (distance) C4'-P energy: -39.201 bonds (distance) P-C4' energy: -47.195 flat angles C4'-P-C4' energy: -34.981 flat angles P-C4'-P energy: -33.988 tors. eta vs tors. theta energy: -40.295 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 394 Temperature: 1.300000 Total energy: -705.610804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.610804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.410804 (E_RNA) where: Base-Base interactions energy: -389.020 where: short stacking energy: -149.630 Base-Backbone interact. energy: 5.364 local terms energy: -197.754851 where: bonds (distance) C4'-P energy: -39.098 bonds (distance) P-C4' energy: -46.875 flat angles C4'-P-C4' energy: -35.304 flat angles P-C4'-P energy: -33.498 tors. eta vs tors. theta energy: -42.979 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 394 Temperature: 1.350000 Total energy: -711.112694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.112694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.912694 (E_RNA) where: Base-Base interactions energy: -397.043 where: short stacking energy: -148.225 Base-Backbone interact. energy: 4.794 local terms energy: -194.663657 where: bonds (distance) C4'-P energy: -39.930 bonds (distance) P-C4' energy: -44.167 flat angles C4'-P-C4' energy: -35.667 flat angles P-C4'-P energy: -32.436 tors. eta vs tors. theta energy: -42.464 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 395 Temperature: 0.900000 Total energy: -709.598981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.598981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.398981 (E_RNA) where: Base-Base interactions energy: -391.883 where: short stacking energy: -151.283 Base-Backbone interact. energy: 5.408 local terms energy: -198.923527 where: bonds (distance) C4'-P energy: -39.503 bonds (distance) P-C4' energy: -47.685 flat angles C4'-P-C4' energy: -36.158 flat angles P-C4'-P energy: -32.838 tors. eta vs tors. theta energy: -42.739 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 395 Temperature: 0.950000 Total energy: -719.046514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.046514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.846514 (E_RNA) where: Base-Base interactions energy: -400.198 where: short stacking energy: -153.950 Base-Backbone interact. energy: 4.692 local terms energy: -199.341064 where: bonds (distance) C4'-P energy: -40.704 bonds (distance) P-C4' energy: -46.809 flat angles C4'-P-C4' energy: -35.935 flat angles P-C4'-P energy: -32.429 tors. eta vs tors. theta energy: -43.465 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 395 Temperature: 1.000000 Total energy: -716.478866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.478866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.278866 (E_RNA) where: Base-Base interactions energy: -397.185 where: short stacking energy: -155.134 Base-Backbone interact. energy: 4.738 local terms energy: -199.831780 where: bonds (distance) C4'-P energy: -39.583 bonds (distance) P-C4' energy: -46.406 flat angles C4'-P-C4' energy: -37.358 flat angles P-C4'-P energy: -33.838 tors. eta vs tors. theta energy: -42.646 Dist. restrs. and SS energy: -124.200 (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: 4 ===================================== Write number: 395 Temperature: 1.050000 Total energy: -711.254247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.254247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.054247 (E_RNA) where: Base-Base interactions energy: -395.443 where: short stacking energy: -144.368 Base-Backbone interact. energy: 5.164 local terms energy: -196.774929 where: bonds (distance) C4'-P energy: -39.511 bonds (distance) P-C4' energy: -47.002 flat angles C4'-P-C4' energy: -35.148 flat angles P-C4'-P energy: -33.435 tors. eta vs tors. theta energy: -41.678 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 395 Temperature: 1.100000 Total energy: -706.969572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.969572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.769572 (E_RNA) where: Base-Base interactions energy: -389.208 where: short stacking energy: -151.768 Base-Backbone interact. energy: 5.509 local terms energy: -199.069814 where: bonds (distance) C4'-P energy: -40.348 bonds (distance) P-C4' energy: -47.492 flat angles C4'-P-C4' energy: -35.398 flat angles P-C4'-P energy: -33.046 tors. eta vs tors. theta energy: -42.786 Dist. restrs. and SS energy: -124.200 (S_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: 395 Temperature: 1.150000 Total energy: -715.108772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.108772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.908772 (E_RNA) where: Base-Base interactions energy: -399.305 where: short stacking energy: -145.675 Base-Backbone interact. energy: 4.872 local terms energy: -196.475638 where: bonds (distance) C4'-P energy: -40.117 bonds (distance) P-C4' energy: -45.949 flat angles C4'-P-C4' energy: -36.805 flat angles P-C4'-P energy: -33.925 tors. eta vs tors. theta energy: -39.680 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 395 Temperature: 1.200000 Total energy: -708.296390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.296390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.096390 (E_RNA) where: Base-Base interactions energy: -391.734 where: short stacking energy: -153.260 Base-Backbone interact. energy: 5.352 local terms energy: -197.713589 where: bonds (distance) C4'-P energy: -39.938 bonds (distance) P-C4' energy: -46.149 flat angles C4'-P-C4' energy: -34.996 flat angles P-C4'-P energy: -34.807 tors. eta vs tors. theta energy: -41.824 Dist. restrs. and SS energy: -124.200 (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: 9 ===================================== Write number: 395 Temperature: 1.250000 Total energy: -695.695189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.695189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.495189 (E_RNA) where: Base-Base interactions energy: -381.175 where: short stacking energy: -144.476 Base-Backbone interact. energy: 5.245 local terms energy: -195.564715 where: bonds (distance) C4'-P energy: -39.529 bonds (distance) P-C4' energy: -47.660 flat angles C4'-P-C4' energy: -35.650 flat angles P-C4'-P energy: -34.424 tors. eta vs tors. theta energy: -38.301 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 395 Temperature: 1.300000 Total energy: -708.959051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.959051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.759051 (E_RNA) where: Base-Base interactions energy: -387.292 where: short stacking energy: -147.703 Base-Backbone interact. energy: 3.615 local terms energy: -201.081775 where: bonds (distance) C4'-P energy: -39.131 bonds (distance) P-C4' energy: -47.946 flat angles C4'-P-C4' energy: -36.484 flat angles P-C4'-P energy: -34.366 tors. eta vs tors. theta energy: -43.154 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 395 Temperature: 1.350000 Total energy: -712.224804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.224804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.024804 (E_RNA) where: Base-Base interactions energy: -394.126 where: short stacking energy: -152.055 Base-Backbone interact. energy: 4.828 local terms energy: -198.726561 where: bonds (distance) C4'-P energy: -39.876 bonds (distance) P-C4' energy: -46.189 flat angles C4'-P-C4' energy: -35.158 flat angles P-C4'-P energy: -33.960 tors. eta vs tors. theta energy: -43.543 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 396 Temperature: 0.900000 Total energy: -717.174745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.174745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.974745 (E_RNA) where: Base-Base interactions energy: -398.433 where: short stacking energy: -152.945 Base-Backbone interact. energy: 4.972 local terms energy: -199.513600 where: bonds (distance) C4'-P energy: -40.054 bonds (distance) P-C4' energy: -47.449 flat angles C4'-P-C4' energy: -35.442 flat angles P-C4'-P energy: -33.410 tors. eta vs tors. theta energy: -43.158 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 396 Temperature: 0.950000 Total energy: -714.272998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.272998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.072998 (E_RNA) where: Base-Base interactions energy: -398.460 where: short stacking energy: -157.568 Base-Backbone interact. energy: 5.405 local terms energy: -197.017848 where: bonds (distance) C4'-P energy: -40.278 bonds (distance) P-C4' energy: -47.220 flat angles C4'-P-C4' energy: -33.297 flat angles P-C4'-P energy: -32.478 tors. eta vs tors. theta energy: -43.745 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 396 Temperature: 1.000000 Total energy: -714.764048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.764048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.564048 (E_RNA) where: Base-Base interactions energy: -400.057 where: short stacking energy: -153.654 Base-Backbone interact. energy: 5.543 local terms energy: -196.049977 where: bonds (distance) C4'-P energy: -39.227 bonds (distance) P-C4' energy: -47.023 flat angles C4'-P-C4' energy: -36.674 flat angles P-C4'-P energy: -31.702 tors. eta vs tors. theta energy: -41.424 Dist. restrs. and SS energy: -124.200 (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: 4 ===================================== Write number: 396 Temperature: 1.050000 Total energy: -719.458362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.458362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.258362 (E_RNA) where: Base-Base interactions energy: -401.997 where: short stacking energy: -149.286 Base-Backbone interact. energy: 5.224 local terms energy: -198.485200 where: bonds (distance) C4'-P energy: -40.170 bonds (distance) P-C4' energy: -47.685 flat angles C4'-P-C4' energy: -36.042 flat angles P-C4'-P energy: -33.448 tors. eta vs tors. theta energy: -41.140 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 396 Temperature: 1.100000 Total energy: -706.366263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.366263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.166263 (E_RNA) where: Base-Base interactions energy: -395.112 where: short stacking energy: -144.219 Base-Backbone interact. energy: 5.474 local terms energy: -192.528157 where: bonds (distance) C4'-P energy: -39.521 bonds (distance) P-C4' energy: -46.145 flat angles C4'-P-C4' energy: -34.852 flat angles P-C4'-P energy: -33.295 tors. eta vs tors. theta energy: -38.716 Dist. restrs. and SS energy: -124.200 (S_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: 396 Temperature: 1.150000 Total energy: -701.045900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.045900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.845900 (E_RNA) where: Base-Base interactions energy: -387.308 where: short stacking energy: -139.069 Base-Backbone interact. energy: 4.501 local terms energy: -194.038860 where: bonds (distance) C4'-P energy: -40.596 bonds (distance) P-C4' energy: -46.160 flat angles C4'-P-C4' energy: -34.203 flat angles P-C4'-P energy: -33.025 tors. eta vs tors. theta energy: -40.054 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 396 Temperature: 1.200000 Total energy: -709.227187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.227187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.027187 (E_RNA) where: Base-Base interactions energy: -397.158 where: short stacking energy: -154.543 Base-Backbone interact. energy: 5.255 local terms energy: -193.124878 where: bonds (distance) C4'-P energy: -38.610 bonds (distance) P-C4' energy: -48.179 flat angles C4'-P-C4' energy: -33.260 flat angles P-C4'-P energy: -29.875 tors. eta vs tors. theta energy: -43.201 Dist. restrs. and SS energy: -124.200 (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: 9 ===================================== Write number: 396 Temperature: 1.250000 Total energy: -694.117382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.117382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.917382 (E_RNA) where: Base-Base interactions energy: -382.628 where: short stacking energy: -143.741 Base-Backbone interact. energy: 7.557 local terms energy: -194.846192 where: bonds (distance) C4'-P energy: -39.405 bonds (distance) P-C4' energy: -45.723 flat angles C4'-P-C4' energy: -36.359 flat angles P-C4'-P energy: -32.898 tors. eta vs tors. theta energy: -40.462 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 396 Temperature: 1.300000 Total energy: -700.823800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.823800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.623800 (E_RNA) where: Base-Base interactions energy: -392.505 where: short stacking energy: -147.784 Base-Backbone interact. energy: 5.464 local terms energy: -189.583274 where: bonds (distance) C4'-P energy: -37.268 bonds (distance) P-C4' energy: -47.685 flat angles C4'-P-C4' energy: -34.901 flat angles P-C4'-P energy: -30.467 tors. eta vs tors. theta energy: -39.262 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 396 Temperature: 1.350000 Total energy: -708.171612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.171612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.971612 (E_RNA) where: Base-Base interactions energy: -391.445 where: short stacking energy: -148.480 Base-Backbone interact. energy: 5.062 local terms energy: -197.588529 where: bonds (distance) C4'-P energy: -38.850 bonds (distance) P-C4' energy: -47.689 flat angles C4'-P-C4' energy: -36.426 flat angles P-C4'-P energy: -33.677 tors. eta vs tors. theta energy: -40.947 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 397 Temperature: 0.900000 Total energy: -716.431841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.431841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.231841 (E_RNA) where: Base-Base interactions energy: -400.038 where: short stacking energy: -152.921 Base-Backbone interact. energy: 5.328 local terms energy: -197.521139 where: bonds (distance) C4'-P energy: -39.405 bonds (distance) P-C4' energy: -45.720 flat angles C4'-P-C4' energy: -36.412 flat angles P-C4'-P energy: -33.242 tors. eta vs tors. theta energy: -42.743 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 397 Temperature: 0.950000 Total energy: -714.335220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.335220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.135220 (E_RNA) where: Base-Base interactions energy: -398.299 where: short stacking energy: -155.582 Base-Backbone interact. energy: 5.410 local terms energy: -197.247165 where: bonds (distance) C4'-P energy: -38.783 bonds (distance) P-C4' energy: -47.235 flat angles C4'-P-C4' energy: -36.011 flat angles P-C4'-P energy: -32.520 tors. eta vs tors. theta energy: -42.698 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 397 Temperature: 1.000000 Total energy: -717.076494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.076494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.876494 (E_RNA) where: Base-Base interactions energy: -400.738 where: short stacking energy: -150.941 Base-Backbone interact. energy: 5.327 local terms energy: -197.465267 where: bonds (distance) C4'-P energy: -39.876 bonds (distance) P-C4' energy: -46.869 flat angles C4'-P-C4' energy: -35.909 flat angles P-C4'-P energy: -33.131 tors. eta vs tors. theta energy: -41.680 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 397 Temperature: 1.050000 Total energy: -706.729939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.729939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.529939 (E_RNA) where: Base-Base interactions energy: -387.354 where: short stacking energy: -141.851 Base-Backbone interact. energy: 3.376 local terms energy: -198.551575 where: bonds (distance) C4'-P energy: -40.063 bonds (distance) P-C4' energy: -47.496 flat angles C4'-P-C4' energy: -35.181 flat angles P-C4'-P energy: -34.940 tors. eta vs tors. theta energy: -40.872 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 397 Temperature: 1.100000 Total energy: -706.284932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.284932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.084932 (E_RNA) where: Base-Base interactions energy: -389.436 where: short stacking energy: -150.184 Base-Backbone interact. energy: 5.330 local terms energy: -197.978928 where: bonds (distance) C4'-P energy: -39.247 bonds (distance) P-C4' energy: -48.182 flat angles C4'-P-C4' energy: -36.370 flat angles P-C4'-P energy: -32.071 tors. eta vs tors. theta energy: -42.109 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 397 Temperature: 1.150000 Total energy: -709.006022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.006022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.806022 (E_RNA) where: Base-Base interactions energy: -394.581 where: short stacking energy: -149.597 Base-Backbone interact. energy: 5.323 local terms energy: -195.547465 where: bonds (distance) C4'-P energy: -40.063 bonds (distance) P-C4' energy: -46.344 flat angles C4'-P-C4' energy: -35.759 flat angles P-C4'-P energy: -32.265 tors. eta vs tors. theta energy: -41.117 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 397 Temperature: 1.200000 Total energy: -717.802940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.802940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.602940 (E_RNA) where: Base-Base interactions energy: -405.372 where: short stacking energy: -147.654 Base-Backbone interact. energy: 5.123 local terms energy: -193.354133 where: bonds (distance) C4'-P energy: -40.249 bonds (distance) P-C4' energy: -46.136 flat angles C4'-P-C4' energy: -33.905 flat angles P-C4'-P energy: -32.741 tors. eta vs tors. theta energy: -40.323 Dist. restrs. and SS energy: -124.200 (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: 397 Temperature: 1.250000 Total energy: -703.321685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.321685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.121685 (E_RNA) where: Base-Base interactions energy: -385.400 where: short stacking energy: -150.153 Base-Backbone interact. energy: 5.194 local terms energy: -198.915240 where: bonds (distance) C4'-P energy: -39.947 bonds (distance) P-C4' energy: -46.998 flat angles C4'-P-C4' energy: -36.042 flat angles P-C4'-P energy: -34.855 tors. eta vs tors. theta energy: -41.073 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 397 Temperature: 1.300000 Total energy: -705.004253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.004253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.804253 (E_RNA) where: Base-Base interactions energy: -389.122 where: short stacking energy: -138.033 Base-Backbone interact. energy: 5.189 local terms energy: -196.871317 where: bonds (distance) C4'-P energy: -40.472 bonds (distance) P-C4' energy: -47.231 flat angles C4'-P-C4' energy: -36.867 flat angles P-C4'-P energy: -31.355 tors. eta vs tors. theta energy: -40.946 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 397 Temperature: 1.350000 Total energy: -691.544157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.544157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.344157 (E_RNA) where: Base-Base interactions energy: -383.431 where: short stacking energy: -146.116 Base-Backbone interact. energy: 4.578 local terms energy: -188.491458 where: bonds (distance) C4'-P energy: -38.688 bonds (distance) P-C4' energy: -46.797 flat angles C4'-P-C4' energy: -34.508 flat angles P-C4'-P energy: -30.142 tors. eta vs tors. theta energy: -38.356 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 398 Temperature: 0.900000 Total energy: -714.233944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.233944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.033944 (E_RNA) where: Base-Base interactions energy: -394.861 where: short stacking energy: -153.285 Base-Backbone interact. energy: 5.363 local terms energy: -200.536349 where: bonds (distance) C4'-P energy: -39.885 bonds (distance) P-C4' energy: -48.189 flat angles C4'-P-C4' energy: -36.559 flat angles P-C4'-P energy: -33.236 tors. eta vs tors. theta energy: -42.668 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 398 Temperature: 0.950000 Total energy: -713.132245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.132245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.932245 (E_RNA) where: Base-Base interactions energy: -397.135 where: short stacking energy: -153.063 Base-Backbone interact. energy: 5.317 local terms energy: -197.114182 where: bonds (distance) C4'-P energy: -38.418 bonds (distance) P-C4' energy: -48.179 flat angles C4'-P-C4' energy: -35.889 flat angles P-C4'-P energy: -33.292 tors. eta vs tors. theta energy: -41.337 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 398 Temperature: 1.000000 Total energy: -714.247702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.247702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.047702 (E_RNA) where: Base-Base interactions energy: -398.441 where: short stacking energy: -145.137 Base-Backbone interact. energy: 5.144 local terms energy: -196.751215 where: bonds (distance) C4'-P energy: -38.862 bonds (distance) P-C4' energy: -47.685 flat angles C4'-P-C4' energy: -33.571 flat angles P-C4'-P energy: -32.976 tors. eta vs tors. theta energy: -43.658 Dist. restrs. and SS energy: -124.200 (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: 3 ===================================== Write number: 398 Temperature: 1.050000 Total energy: -712.810197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.810197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.610197 (E_RNA) where: Base-Base interactions energy: -397.632 where: short stacking energy: -151.780 Base-Backbone interact. energy: 5.421 local terms energy: -196.399071 where: bonds (distance) C4'-P energy: -39.227 bonds (distance) P-C4' energy: -47.946 flat angles C4'-P-C4' energy: -32.944 flat angles P-C4'-P energy: -31.249 tors. eta vs tors. theta energy: -45.034 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 398 Temperature: 1.100000 Total energy: -710.599123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.599123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.399123 (E_RNA) where: Base-Base interactions energy: -395.038 where: short stacking energy: -150.887 Base-Backbone interact. energy: 5.341 local terms energy: -196.702289 where: bonds (distance) C4'-P energy: -39.425 bonds (distance) P-C4' energy: -47.231 flat angles C4'-P-C4' energy: -36.425 flat angles P-C4'-P energy: -31.091 tors. eta vs tors. theta energy: -42.530 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 398 Temperature: 1.150000 Total energy: -715.455628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.455628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.255628 (E_RNA) where: Base-Base interactions energy: -398.718 where: short stacking energy: -152.811 Base-Backbone interact. energy: 4.674 local terms energy: -197.212121 where: bonds (distance) C4'-P energy: -39.938 bonds (distance) P-C4' energy: -47.002 flat angles C4'-P-C4' energy: -35.671 flat angles P-C4'-P energy: -31.847 tors. eta vs tors. theta energy: -42.754 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 398 Temperature: 1.200000 Total energy: -711.820246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.820246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.620246 (E_RNA) where: Base-Base interactions energy: -393.034 where: short stacking energy: -153.531 Base-Backbone interact. energy: 4.754 local terms energy: -199.340848 where: bonds (distance) C4'-P energy: -39.727 bonds (distance) P-C4' energy: -46.533 flat angles C4'-P-C4' energy: -35.883 flat angles P-C4'-P energy: -33.109 tors. eta vs tors. theta energy: -44.090 Dist. restrs. and SS energy: -124.200 (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: 5 ===================================== Write number: 398 Temperature: 1.250000 Total energy: -711.594470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.594470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.394470 (E_RNA) where: Base-Base interactions energy: -397.854 where: short stacking energy: -145.811 Base-Backbone interact. energy: 4.773 local terms energy: -194.313972 where: bonds (distance) C4'-P energy: -39.015 bonds (distance) P-C4' energy: -44.248 flat angles C4'-P-C4' energy: -35.689 flat angles P-C4'-P energy: -34.177 tors. eta vs tors. theta energy: -41.185 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 398 Temperature: 1.300000 Total energy: -701.641734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.641734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.441734 (E_RNA) where: Base-Base interactions energy: -392.673 where: short stacking energy: -149.777 Base-Backbone interact. energy: 5.303 local terms energy: -190.071757 where: bonds (distance) C4'-P energy: -35.300 bonds (distance) P-C4' energy: -47.256 flat angles C4'-P-C4' energy: -32.702 flat angles P-C4'-P energy: -32.262 tors. eta vs tors. theta energy: -42.552 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 398 Temperature: 1.350000 Total energy: -699.443342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.443342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.243342 (E_RNA) where: Base-Base interactions energy: -386.042 where: short stacking energy: -143.174 Base-Backbone interact. energy: 4.876 local terms energy: -194.077459 where: bonds (distance) C4'-P energy: -38.953 bonds (distance) P-C4' energy: -46.973 flat angles C4'-P-C4' energy: -35.246 flat angles P-C4'-P energy: -31.598 tors. eta vs tors. theta energy: -41.307 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 399 Temperature: 0.900000 Total energy: -713.774971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.774971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.574971 (E_RNA) where: Base-Base interactions energy: -397.373 where: short stacking energy: -148.795 Base-Backbone interact. energy: 5.383 local terms energy: -197.585475 where: bonds (distance) C4'-P energy: -40.240 bonds (distance) P-C4' energy: -46.872 flat angles C4'-P-C4' energy: -36.019 flat angles P-C4'-P energy: -32.062 tors. eta vs tors. theta energy: -42.392 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 399 Temperature: 0.950000 Total energy: -716.515682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.515682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.315682 (E_RNA) where: Base-Base interactions energy: -401.590 where: short stacking energy: -148.474 Base-Backbone interact. energy: 5.283 local terms energy: -196.008519 where: bonds (distance) C4'-P energy: -38.734 bonds (distance) P-C4' energy: -47.921 flat angles C4'-P-C4' energy: -35.389 flat angles P-C4'-P energy: -32.613 tors. eta vs tors. theta energy: -41.351 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 399 Temperature: 1.000000 Total energy: -714.799632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.799632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.599632 (E_RNA) where: Base-Base interactions energy: -395.592 where: short stacking energy: -152.911 Base-Backbone interact. energy: 5.304 local terms energy: -200.311329 where: bonds (distance) C4'-P energy: -40.232 bonds (distance) P-C4' energy: -47.216 flat angles C4'-P-C4' energy: -35.327 flat angles P-C4'-P energy: -33.939 tors. eta vs tors. theta energy: -43.596 Dist. restrs. and SS energy: -124.200 (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: 3 ===================================== Write number: 399 Temperature: 1.050000 Total energy: -711.209961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.209961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.009961 (E_RNA) where: Base-Base interactions energy: -399.627 where: short stacking energy: -148.836 Base-Backbone interact. energy: 5.410 local terms energy: -192.793477 where: bonds (distance) C4'-P energy: -36.518 bonds (distance) P-C4' energy: -45.539 flat angles C4'-P-C4' energy: -34.941 flat angles P-C4'-P energy: -34.201 tors. eta vs tors. theta energy: -41.594 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 399 Temperature: 1.100000 Total energy: -713.449340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.449340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.249340 (E_RNA) where: Base-Base interactions energy: -398.227 where: short stacking energy: -152.739 Base-Backbone interact. energy: 5.370 local terms energy: -196.392337 where: bonds (distance) C4'-P energy: -40.124 bonds (distance) P-C4' energy: -47.027 flat angles C4'-P-C4' energy: -35.600 flat angles P-C4'-P energy: -31.581 tors. eta vs tors. theta energy: -42.060 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 399 Temperature: 1.150000 Total energy: -705.497187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.497187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.297187 (E_RNA) where: Base-Base interactions energy: -393.410 where: short stacking energy: -148.318 Base-Backbone interact. energy: 5.384 local terms energy: -193.271661 where: bonds (distance) C4'-P energy: -40.054 bonds (distance) P-C4' energy: -46.378 flat angles C4'-P-C4' energy: -35.050 flat angles P-C4'-P energy: -32.117 tors. eta vs tors. theta energy: -39.672 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 399 Temperature: 1.200000 Total energy: -708.433016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.433016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.233016 (E_RNA) where: Base-Base interactions energy: -392.334 where: short stacking energy: -150.293 Base-Backbone interact. energy: 5.378 local terms energy: -197.276407 where: bonds (distance) C4'-P energy: -38.999 bonds (distance) P-C4' energy: -47.921 flat angles C4'-P-C4' energy: -35.493 flat angles P-C4'-P energy: -31.815 tors. eta vs tors. theta energy: -43.049 Dist. restrs. and SS energy: -124.200 (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: 399 Temperature: 1.250000 Total energy: -709.417580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.417580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.217580 (E_RNA) where: Base-Base interactions energy: -396.508 where: short stacking energy: -153.616 Base-Backbone interact. energy: 5.327 local terms energy: -194.037316 where: bonds (distance) C4'-P energy: -38.386 bonds (distance) P-C4' energy: -45.931 flat angles C4'-P-C4' energy: -34.868 flat angles P-C4'-P energy: -32.088 tors. eta vs tors. theta energy: -42.764 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 399 Temperature: 1.300000 Total energy: -702.929054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.929054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.729054 (E_RNA) where: Base-Base interactions energy: -389.417 where: short stacking energy: -143.651 Base-Backbone interact. energy: 5.342 local terms energy: -194.654124 where: bonds (distance) C4'-P energy: -37.761 bonds (distance) P-C4' energy: -47.235 flat angles C4'-P-C4' energy: -34.000 flat angles P-C4'-P energy: -34.374 tors. eta vs tors. theta energy: -41.285 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 399 Temperature: 1.350000 Total energy: -703.628314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.628314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.428314 (E_RNA) where: Base-Base interactions energy: -390.103 where: short stacking energy: -148.914 Base-Backbone interact. energy: 6.863 local terms energy: -196.188788 where: bonds (distance) C4'-P energy: -34.995 bonds (distance) P-C4' energy: -47.456 flat angles C4'-P-C4' energy: -37.216 flat angles P-C4'-P energy: -33.409 tors. eta vs tors. theta energy: -43.112 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 400 Temperature: 0.900000 Total energy: -719.066418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.066418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.866418 (E_RNA) where: Base-Base interactions energy: -397.817 where: short stacking energy: -154.117 Base-Backbone interact. energy: 3.066 local terms energy: -200.115234 where: bonds (distance) C4'-P energy: -39.930 bonds (distance) P-C4' energy: -47.481 flat angles C4'-P-C4' energy: -35.651 flat angles P-C4'-P energy: -34.771 tors. eta vs tors. theta energy: -42.283 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 400 Temperature: 0.950000 Total energy: -708.674580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.674580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.474580 (E_RNA) where: Base-Base interactions energy: -391.941 where: short stacking energy: -139.493 Base-Backbone interact. energy: 5.101 local terms energy: -197.635303 where: bonds (distance) C4'-P energy: -39.876 bonds (distance) P-C4' energy: -47.023 flat angles C4'-P-C4' energy: -35.904 flat angles P-C4'-P energy: -33.738 tors. eta vs tors. theta energy: -41.094 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 400 Temperature: 1.000000 Total energy: -715.146151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.146151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.946151 (E_RNA) where: Base-Base interactions energy: -398.507 where: short stacking energy: -149.616 Base-Backbone interact. energy: 5.399 local terms energy: -197.837643 where: bonds (distance) C4'-P energy: -39.583 bonds (distance) P-C4' energy: -46.670 flat angles C4'-P-C4' energy: -35.747 flat angles P-C4'-P energy: -33.050 tors. eta vs tors. theta energy: -42.789 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 400 Temperature: 1.050000 Total energy: -709.734896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.734896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.534896 (E_RNA) where: Base-Base interactions energy: -392.851 where: short stacking energy: -146.081 Base-Backbone interact. energy: 5.750 local terms energy: -198.433668 where: bonds (distance) C4'-P energy: -39.209 bonds (distance) P-C4' energy: -47.943 flat angles C4'-P-C4' energy: -35.466 flat angles P-C4'-P energy: -33.867 tors. eta vs tors. theta energy: -41.949 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 400 Temperature: 1.100000 Total energy: -710.907914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.907914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.707914 (E_RNA) where: Base-Base interactions energy: -394.594 where: short stacking energy: -152.178 Base-Backbone interact. energy: 5.348 local terms energy: -197.462051 where: bonds (distance) C4'-P energy: -39.487 bonds (distance) P-C4' energy: -46.643 flat angles C4'-P-C4' energy: -36.252 flat angles P-C4'-P energy: -32.424 tors. eta vs tors. theta energy: -42.657 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 400 Temperature: 1.150000 Total energy: -709.192206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.192206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.992206 (E_RNA) where: Base-Base interactions energy: -395.581 where: short stacking energy: -146.881 Base-Backbone interact. energy: 4.954 local terms energy: -194.365740 where: bonds (distance) C4'-P energy: -39.495 bonds (distance) P-C4' energy: -48.172 flat angles C4'-P-C4' energy: -34.321 flat angles P-C4'-P energy: -31.008 tors. eta vs tors. theta energy: -41.370 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 400 Temperature: 1.200000 Total energy: -707.518362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.518362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.318362 (E_RNA) where: Base-Base interactions energy: -390.277 where: short stacking energy: -148.167 Base-Backbone interact. energy: 5.300 local terms energy: -198.341280 where: bonds (distance) C4'-P energy: -39.503 bonds (distance) P-C4' energy: -47.685 flat angles C4'-P-C4' energy: -36.969 flat angles P-C4'-P energy: -33.320 tors. eta vs tors. theta energy: -40.864 Dist. restrs. and SS energy: -124.200 (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: 4 ===================================== Write number: 400 Temperature: 1.250000 Total energy: -702.180735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.180735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.980735 (E_RNA) where: Base-Base interactions energy: -392.009 where: short stacking energy: -142.134 Base-Backbone interact. energy: 5.380 local terms energy: -191.351504 where: bonds (distance) C4'-P energy: -38.295 bonds (distance) P-C4' energy: -47.918 flat angles C4'-P-C4' energy: -33.133 flat angles P-C4'-P energy: -31.825 tors. eta vs tors. theta energy: -40.180 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 400 Temperature: 1.300000 Total energy: -711.747600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.747600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.547600 (E_RNA) where: Base-Base interactions energy: -394.828 where: short stacking energy: -152.482 Base-Backbone interact. energy: 5.405 local terms energy: -198.124413 where: bonds (distance) C4'-P energy: -38.312 bonds (distance) P-C4' energy: -47.717 flat angles C4'-P-C4' energy: -35.103 flat angles P-C4'-P energy: -33.614 tors. eta vs tors. theta energy: -43.379 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 400 Temperature: 1.350000 Total energy: -701.818003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.818003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.618003 (E_RNA) where: Base-Base interactions energy: -390.285 where: short stacking energy: -148.613 Base-Backbone interact. energy: 7.219 local terms energy: -194.552145 where: bonds (distance) C4'-P energy: -40.071 bonds (distance) P-C4' energy: -44.631 flat angles C4'-P-C4' energy: -36.089 flat angles P-C4'-P energy: -33.405 tors. eta vs tors. theta energy: -40.357 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 401 Temperature: 0.900000 Total energy: -715.931143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.931143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.731143 (E_RNA) where: Base-Base interactions energy: -399.425 where: short stacking energy: -151.741 Base-Backbone interact. energy: 5.663 local terms energy: -197.969989 where: bonds (distance) C4'-P energy: -38.792 bonds (distance) P-C4' energy: -47.477 flat angles C4'-P-C4' energy: -36.055 flat angles P-C4'-P energy: -33.473 tors. eta vs tors. theta energy: -42.174 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 401 Temperature: 0.950000 Total energy: -712.317156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.317156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.117156 (E_RNA) where: Base-Base interactions energy: -400.055 where: short stacking energy: -146.579 Base-Backbone interact. energy: 5.292 local terms energy: -193.353890 where: bonds (distance) C4'-P energy: -38.751 bonds (distance) P-C4' energy: -46.452 flat angles C4'-P-C4' energy: -34.773 flat angles P-C4'-P energy: -31.426 tors. eta vs tors. theta energy: -41.953 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 401 Temperature: 1.000000 Total energy: -711.542354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.542354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.342354 (E_RNA) where: Base-Base interactions energy: -397.621 where: short stacking energy: -150.757 Base-Backbone interact. energy: 5.441 local terms energy: -195.162627 where: bonds (distance) C4'-P energy: -39.690 bonds (distance) P-C4' energy: -46.340 flat angles C4'-P-C4' energy: -35.062 flat angles P-C4'-P energy: -31.486 tors. eta vs tors. theta energy: -42.585 Dist. restrs. and SS energy: -124.200 (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: 6 ===================================== Write number: 401 Temperature: 1.050000 Total energy: -709.434331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.434331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.234331 (E_RNA) where: Base-Base interactions energy: -393.200 where: short stacking energy: -150.367 Base-Backbone interact. energy: 5.303 local terms energy: -197.337199 where: bonds (distance) C4'-P energy: -39.599 bonds (distance) P-C4' energy: -47.943 flat angles C4'-P-C4' energy: -33.215 flat angles P-C4'-P energy: -33.068 tors. eta vs tors. theta energy: -43.512 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 401 Temperature: 1.100000 Total energy: -711.070237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.070237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.870237 (E_RNA) where: Base-Base interactions energy: -391.078 where: short stacking energy: -155.099 Base-Backbone interact. energy: 4.869 local terms energy: -200.661025 where: bonds (distance) C4'-P energy: -40.356 bonds (distance) P-C4' energy: -48.176 flat angles C4'-P-C4' energy: -35.490 flat angles P-C4'-P energy: -34.297 tors. eta vs tors. theta energy: -42.342 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 401 Temperature: 1.150000 Total energy: -711.635839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.635839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.435839 (E_RNA) where: Base-Base interactions energy: -394.071 where: short stacking energy: -152.030 Base-Backbone interact. energy: 5.298 local terms energy: -198.662882 where: bonds (distance) C4'-P energy: -39.761 bonds (distance) P-C4' energy: -47.946 flat angles C4'-P-C4' energy: -35.455 flat angles P-C4'-P energy: -32.981 tors. eta vs tors. theta energy: -42.520 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 401 Temperature: 1.200000 Total energy: -699.595279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.595279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.395279 (E_RNA) where: Base-Base interactions energy: -386.473 where: short stacking energy: -149.369 Base-Backbone interact. energy: 5.813 local terms energy: -194.734815 where: bonds (distance) C4'-P energy: -39.583 bonds (distance) P-C4' energy: -43.282 flat angles C4'-P-C4' energy: -35.755 flat angles P-C4'-P energy: -34.236 tors. eta vs tors. theta energy: -41.880 Dist. restrs. and SS energy: -124.200 (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: 5 ===================================== Write number: 401 Temperature: 1.250000 Total energy: -694.951034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.951034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.751034 (E_RNA) where: Base-Base interactions energy: -382.357 where: short stacking energy: -148.032 Base-Backbone interact. energy: 5.817 local terms energy: -194.210823 where: bonds (distance) C4'-P energy: -40.001 bonds (distance) P-C4' energy: -47.245 flat angles C4'-P-C4' energy: -35.335 flat angles P-C4'-P energy: -32.616 tors. eta vs tors. theta energy: -39.015 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 401 Temperature: 1.300000 Total energy: -696.087279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.087279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.887279 (E_RNA) where: Base-Base interactions energy: -385.342 where: short stacking energy: -139.967 Base-Backbone interact. energy: 5.160 local terms energy: -191.705837 where: bonds (distance) C4'-P energy: -37.186 bonds (distance) P-C4' energy: -45.047 flat angles C4'-P-C4' energy: -35.269 flat angles P-C4'-P energy: -32.504 tors. eta vs tors. theta energy: -41.700 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 401 Temperature: 1.350000 Total energy: -697.767665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.767665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.567665 (E_RNA) where: Base-Base interactions energy: -386.443 where: short stacking energy: -142.058 Base-Backbone interact. energy: 5.381 local terms energy: -192.506135 where: bonds (distance) C4'-P energy: -39.131 bonds (distance) P-C4' energy: -47.238 flat angles C4'-P-C4' energy: -35.091 flat angles P-C4'-P energy: -33.190 tors. eta vs tors. theta energy: -37.856 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 402 Temperature: 0.900000 Total energy: -716.237892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.237892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.037892 (E_RNA) where: Base-Base interactions energy: -404.536 where: short stacking energy: -150.672 Base-Backbone interact. energy: 5.233 local terms energy: -192.734507 where: bonds (distance) C4'-P energy: -38.125 bonds (distance) P-C4' energy: -46.548 flat angles C4'-P-C4' energy: -33.661 flat angles P-C4'-P energy: -31.004 tors. eta vs tors. theta energy: -43.396 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 402 Temperature: 0.950000 Total energy: -715.785308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.785308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.585308 (E_RNA) where: Base-Base interactions energy: -399.582 where: short stacking energy: -147.735 Base-Backbone interact. energy: 5.420 local terms energy: -197.423132 where: bonds (distance) C4'-P energy: -40.063 bonds (distance) P-C4' energy: -47.943 flat angles C4'-P-C4' energy: -34.531 flat angles P-C4'-P energy: -31.414 tors. eta vs tors. theta energy: -43.472 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 402 Temperature: 1.000000 Total energy: -723.913654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.913654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.713654 (E_RNA) where: Base-Base interactions energy: -407.791 where: short stacking energy: -147.807 Base-Backbone interact. energy: 5.150 local terms energy: -197.072584 where: bonds (distance) C4'-P energy: -38.031 bonds (distance) P-C4' energy: -47.939 flat angles C4'-P-C4' energy: -36.775 flat angles P-C4'-P energy: -32.279 tors. eta vs tors. theta energy: -42.049 Dist. restrs. and SS energy: -124.200 (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: 3 ===================================== Write number: 402 Temperature: 1.050000 Total energy: -714.396471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.396471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.196471 (E_RNA) where: Base-Base interactions energy: -396.043 where: short stacking energy: -146.959 Base-Backbone interact. energy: 6.145 local terms energy: -200.298585 where: bonds (distance) C4'-P energy: -39.475 bonds (distance) P-C4' energy: -47.496 flat angles C4'-P-C4' energy: -34.197 flat angles P-C4'-P energy: -34.405 tors. eta vs tors. theta energy: -44.726 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 402 Temperature: 1.100000 Total energy: -714.333027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.333027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.133027 (E_RNA) where: Base-Base interactions energy: -399.318 where: short stacking energy: -155.239 Base-Backbone interact. energy: 5.378 local terms energy: -196.193021 where: bonds (distance) C4'-P energy: -37.753 bonds (distance) P-C4' energy: -47.400 flat angles C4'-P-C4' energy: -35.984 flat angles P-C4'-P energy: -31.752 tors. eta vs tors. theta energy: -43.304 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 402 Temperature: 1.150000 Total energy: -711.190014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.190014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.990014 (E_RNA) where: Base-Base interactions energy: -397.249 where: short stacking energy: -148.578 Base-Backbone interact. energy: 5.406 local terms energy: -195.147380 where: bonds (distance) C4'-P energy: -38.688 bonds (distance) P-C4' energy: -46.576 flat angles C4'-P-C4' energy: -33.483 flat angles P-C4'-P energy: -31.866 tors. eta vs tors. theta energy: -44.534 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 402 Temperature: 1.200000 Total energy: -710.284274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.284274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.084274 (E_RNA) where: Base-Base interactions energy: -395.299 where: short stacking energy: -145.554 Base-Backbone interact. energy: 5.863 local terms energy: -196.647635 where: bonds (distance) C4'-P energy: -39.155 bonds (distance) P-C4' energy: -47.943 flat angles C4'-P-C4' energy: -34.931 flat angles P-C4'-P energy: -33.258 tors. eta vs tors. theta energy: -41.360 Dist. restrs. and SS energy: -124.200 (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: 402 Temperature: 1.250000 Total energy: -710.676073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.676073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.476073 (E_RNA) where: Base-Base interactions energy: -396.014 where: short stacking energy: -154.001 Base-Backbone interact. energy: 5.450 local terms energy: -195.912115 where: bonds (distance) C4'-P energy: -39.814 bonds (distance) P-C4' energy: -47.449 flat angles C4'-P-C4' energy: -35.625 flat angles P-C4'-P energy: -31.133 tors. eta vs tors. theta energy: -41.891 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 402 Temperature: 1.300000 Total energy: -699.895262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.895262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.695262 (E_RNA) where: Base-Base interactions energy: -386.130 where: short stacking energy: -147.865 Base-Backbone interact. energy: 4.655 local terms energy: -194.220089 where: bonds (distance) C4'-P energy: -40.133 bonds (distance) P-C4' energy: -46.322 flat angles C4'-P-C4' energy: -33.254 flat angles P-C4'-P energy: -33.685 tors. eta vs tors. theta energy: -40.827 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 402 Temperature: 1.350000 Total energy: -704.157145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.157145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.957145 (E_RNA) where: Base-Base interactions energy: -390.686 where: short stacking energy: -148.347 Base-Backbone interact. energy: 5.485 local terms energy: -194.755564 where: bonds (distance) C4'-P energy: -39.823 bonds (distance) P-C4' energy: -47.216 flat angles C4'-P-C4' energy: -33.574 flat angles P-C4'-P energy: -33.023 tors. eta vs tors. theta energy: -41.119 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 403 Temperature: 0.900000 Total energy: -716.892453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.892453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.692453 (E_RNA) where: Base-Base interactions energy: -401.380 where: short stacking energy: -153.299 Base-Backbone interact. energy: 5.312 local terms energy: -196.624993 where: bonds (distance) C4'-P energy: -37.959 bonds (distance) P-C4' energy: -47.492 flat angles C4'-P-C4' energy: -34.011 flat angles P-C4'-P energy: -32.652 tors. eta vs tors. theta energy: -44.511 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 403 Temperature: 0.950000 Total energy: -724.160217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.160217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.960217 (E_RNA) where: Base-Base interactions energy: -407.104 where: short stacking energy: -148.415 Base-Backbone interact. energy: 4.643 local terms energy: -197.499034 where: bonds (distance) C4'-P energy: -38.116 bonds (distance) P-C4' energy: -47.474 flat angles C4'-P-C4' energy: -36.052 flat angles P-C4'-P energy: -33.849 tors. eta vs tors. theta energy: -42.009 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 403 Temperature: 1.000000 Total energy: -714.695836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.695836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.495836 (E_RNA) where: Base-Base interactions energy: -400.520 where: short stacking energy: -148.384 Base-Backbone interact. energy: 5.420 local terms energy: -195.396236 where: bonds (distance) C4'-P energy: -36.220 bonds (distance) P-C4' energy: -47.235 flat angles C4'-P-C4' energy: -35.542 flat angles P-C4'-P energy: -32.121 tors. eta vs tors. theta energy: -44.278 Dist. restrs. and SS energy: -124.200 (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: 7 ===================================== Write number: 403 Temperature: 1.050000 Total energy: -708.339894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.339894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.139894 (E_RNA) where: Base-Base interactions energy: -390.557 where: short stacking energy: -151.052 Base-Backbone interact. energy: 5.046 local terms energy: -198.629125 where: bonds (distance) C4'-P energy: -39.876 bonds (distance) P-C4' energy: -47.428 flat angles C4'-P-C4' energy: -36.339 flat angles P-C4'-P energy: -31.920 tors. eta vs tors. theta energy: -43.066 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 403 Temperature: 1.100000 Total energy: -713.420814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.420814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.220814 (E_RNA) where: Base-Base interactions energy: -395.474 where: short stacking energy: -147.769 Base-Backbone interact. energy: 5.151 local terms energy: -198.897708 where: bonds (distance) C4'-P energy: -39.627 bonds (distance) P-C4' energy: -47.915 flat angles C4'-P-C4' energy: -35.993 flat angles P-C4'-P energy: -32.341 tors. eta vs tors. theta energy: -43.022 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 403 Temperature: 1.150000 Total energy: -709.892603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.892603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.692603 (E_RNA) where: Base-Base interactions energy: -393.018 where: short stacking energy: -152.839 Base-Backbone interact. energy: 5.297 local terms energy: -197.971819 where: bonds (distance) C4'-P energy: -39.769 bonds (distance) P-C4' energy: -46.769 flat angles C4'-P-C4' energy: -36.901 flat angles P-C4'-P energy: -30.967 tors. eta vs tors. theta energy: -43.565 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 403 Temperature: 1.200000 Total energy: -700.687036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.687036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.487036 (E_RNA) where: Base-Base interactions energy: -386.856 where: short stacking energy: -140.729 Base-Backbone interact. energy: 5.425 local terms energy: -195.056310 where: bonds (distance) C4'-P energy: -38.895 bonds (distance) P-C4' energy: -47.263 flat angles C4'-P-C4' energy: -36.262 flat angles P-C4'-P energy: -32.347 tors. eta vs tors. theta energy: -40.289 Dist. restrs. and SS energy: -124.200 (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: 9 ===================================== Write number: 403 Temperature: 1.250000 Total energy: -700.882369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.882369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.682369 (E_RNA) where: Base-Base interactions energy: -384.973 where: short stacking energy: -148.550 Base-Backbone interact. energy: 4.768 local terms energy: -196.477198 where: bonds (distance) C4'-P energy: -39.147 bonds (distance) P-C4' energy: -47.946 flat angles C4'-P-C4' energy: -35.477 flat angles P-C4'-P energy: -31.996 tors. eta vs tors. theta energy: -41.911 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 403 Temperature: 1.300000 Total energy: -711.152029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.152029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.952029 (E_RNA) where: Base-Base interactions energy: -392.985 where: short stacking energy: -151.508 Base-Backbone interact. energy: 5.375 local terms energy: -199.341779 where: bonds (distance) C4'-P energy: -39.690 bonds (distance) P-C4' energy: -47.496 flat angles C4'-P-C4' energy: -36.357 flat angles P-C4'-P energy: -32.478 tors. eta vs tors. theta energy: -43.321 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 403 Temperature: 1.350000 Total energy: -705.654007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.654007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.454007 (E_RNA) where: Base-Base interactions energy: -390.067 where: short stacking energy: -151.417 Base-Backbone interact. energy: 5.320 local terms energy: -196.707346 where: bonds (distance) C4'-P energy: -39.371 bonds (distance) P-C4' energy: -46.576 flat angles C4'-P-C4' energy: -36.224 flat angles P-C4'-P energy: -32.988 tors. eta vs tors. theta energy: -41.548 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 404 Temperature: 0.900000 Total energy: -723.169488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.169488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.969488 (E_RNA) where: Base-Base interactions energy: -406.431 where: short stacking energy: -148.076 Base-Backbone interact. energy: 5.262 local terms energy: -197.800300 where: bonds (distance) C4'-P energy: -39.876 bonds (distance) P-C4' energy: -48.172 flat angles C4'-P-C4' energy: -34.072 flat angles P-C4'-P energy: -34.052 tors. eta vs tors. theta energy: -41.627 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 404 Temperature: 0.950000 Total energy: -716.118320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.118320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.918320 (E_RNA) where: Base-Base interactions energy: -396.241 where: short stacking energy: -153.456 Base-Backbone interact. energy: 5.399 local terms energy: -201.077155 where: bonds (distance) C4'-P energy: -40.472 bonds (distance) P-C4' energy: -47.939 flat angles C4'-P-C4' energy: -35.242 flat angles P-C4'-P energy: -34.148 tors. eta vs tors. theta energy: -43.276 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 404 Temperature: 1.000000 Total energy: -719.465475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.465475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.265475 (E_RNA) where: Base-Base interactions energy: -402.855 where: short stacking energy: -145.819 Base-Backbone interact. energy: 4.364 local terms energy: -196.774536 where: bonds (distance) C4'-P energy: -40.054 bonds (distance) P-C4' energy: -47.235 flat angles C4'-P-C4' energy: -33.755 flat angles P-C4'-P energy: -35.177 tors. eta vs tors. theta energy: -40.554 Dist. restrs. and SS energy: -124.200 (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: 1 ===================================== Write number: 404 Temperature: 1.050000 Total energy: -712.801699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.801699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.601699 (E_RNA) where: Base-Base interactions energy: -397.426 where: short stacking energy: -143.958 Base-Backbone interact. energy: 5.284 local terms energy: -196.460412 where: bonds (distance) C4'-P energy: -38.646 bonds (distance) P-C4' energy: -47.136 flat angles C4'-P-C4' energy: -34.766 flat angles P-C4'-P energy: -34.704 tors. eta vs tors. theta energy: -41.209 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 404 Temperature: 1.100000 Total energy: -709.605163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.605163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.405163 (E_RNA) where: Base-Base interactions energy: -392.977 where: short stacking energy: -148.956 Base-Backbone interact. energy: 5.822 local terms energy: -198.250855 where: bonds (distance) C4'-P energy: -40.257 bonds (distance) P-C4' energy: -47.918 flat angles C4'-P-C4' energy: -34.397 flat angles P-C4'-P energy: -32.613 tors. eta vs tors. theta energy: -43.065 Dist. restrs. and SS energy: -124.200 (S_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: 404 Temperature: 1.150000 Total energy: -702.798412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.798412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.598412 (E_RNA) where: Base-Base interactions energy: -392.044 where: short stacking energy: -149.349 Base-Backbone interact. energy: 5.200 local terms energy: -191.754659 where: bonds (distance) C4'-P energy: -37.629 bonds (distance) P-C4' energy: -45.912 flat angles C4'-P-C4' energy: -35.965 flat angles P-C4'-P energy: -32.529 tors. eta vs tors. theta energy: -39.719 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 404 Temperature: 1.200000 Total energy: -709.677372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.677372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.477372 (E_RNA) where: Base-Base interactions energy: -393.901 where: short stacking energy: -153.352 Base-Backbone interact. energy: 5.344 local terms energy: -196.920409 where: bonds (distance) C4'-P energy: -40.224 bonds (distance) P-C4' energy: -47.428 flat angles C4'-P-C4' energy: -33.287 flat angles P-C4'-P energy: -32.968 tors. eta vs tors. theta energy: -43.015 Dist. restrs. and SS energy: -124.200 (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: 9 ===================================== Write number: 404 Temperature: 1.250000 Total energy: -710.012118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.012118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.812118 (E_RNA) where: Base-Base interactions energy: -392.588 where: short stacking energy: -155.133 Base-Backbone interact. energy: 5.303 local terms energy: -198.527016 where: bonds (distance) C4'-P energy: -39.268 bonds (distance) P-C4' energy: -47.235 flat angles C4'-P-C4' energy: -36.746 flat angles P-C4'-P energy: -31.715 tors. eta vs tors. theta energy: -43.565 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 404 Temperature: 1.300000 Total energy: -703.689691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.689691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.489691 (E_RNA) where: Base-Base interactions energy: -386.946 where: short stacking energy: -147.020 Base-Backbone interact. energy: 5.681 local terms energy: -198.225537 where: bonds (distance) C4'-P energy: -40.063 bonds (distance) P-C4' energy: -47.259 flat angles C4'-P-C4' energy: -33.852 flat angles P-C4'-P energy: -34.154 tors. eta vs tors. theta energy: -42.898 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 404 Temperature: 1.350000 Total energy: -703.613377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.613377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.413377 (E_RNA) where: Base-Base interactions energy: -392.545 where: short stacking energy: -149.936 Base-Backbone interact. energy: 5.232 local terms energy: -192.100418 where: bonds (distance) C4'-P energy: -37.765 bonds (distance) P-C4' energy: -44.916 flat angles C4'-P-C4' energy: -34.323 flat angles P-C4'-P energy: -34.163 tors. eta vs tors. theta energy: -40.934 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 405 Temperature: 0.900000 Total energy: -726.140501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.140501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.940501 (E_RNA) where: Base-Base interactions energy: -409.421 where: short stacking energy: -150.194 Base-Backbone interact. energy: 5.182 local terms energy: -197.701335 where: bonds (distance) C4'-P energy: -37.641 bonds (distance) P-C4' energy: -47.939 flat angles C4'-P-C4' energy: -36.337 flat angles P-C4'-P energy: -34.258 tors. eta vs tors. theta energy: -41.526 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 405 Temperature: 0.950000 Total energy: -717.115603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.115603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.915603 (E_RNA) where: Base-Base interactions energy: -399.770 where: short stacking energy: -144.206 Base-Backbone interact. energy: 5.105 local terms energy: -198.250919 where: bonds (distance) C4'-P energy: -40.472 bonds (distance) P-C4' energy: -47.477 flat angles C4'-P-C4' energy: -35.192 flat angles P-C4'-P energy: -32.645 tors. eta vs tors. theta energy: -42.464 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 405 Temperature: 1.000000 Total energy: -713.551099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.551099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.351099 (E_RNA) where: Base-Base interactions energy: -398.216 where: short stacking energy: -148.165 Base-Backbone interact. energy: 5.458 local terms energy: -196.592213 where: bonds (distance) C4'-P energy: -39.023 bonds (distance) P-C4' energy: -47.002 flat angles C4'-P-C4' energy: -34.658 flat angles P-C4'-P energy: -32.401 tors. eta vs tors. theta energy: -43.508 Dist. restrs. and SS energy: -124.200 (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: 1 ===================================== Write number: 405 Temperature: 1.050000 Total energy: -715.835087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.835087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.635087 (E_RNA) where: Base-Base interactions energy: -399.599 where: short stacking energy: -153.745 Base-Backbone interact. energy: 5.305 local terms energy: -197.340611 where: bonds (distance) C4'-P energy: -40.232 bonds (distance) P-C4' energy: -46.157 flat angles C4'-P-C4' energy: -34.101 flat angles P-C4'-P energy: -33.723 tors. eta vs tors. theta energy: -43.128 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 405 Temperature: 1.100000 Total energy: -708.371470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.371470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.171470 (E_RNA) where: Base-Base interactions energy: -396.371 where: short stacking energy: -146.869 Base-Backbone interact. energy: 7.021 local terms energy: -194.821553 where: bonds (distance) C4'-P energy: -39.413 bonds (distance) P-C4' energy: -47.023 flat angles C4'-P-C4' energy: -33.678 flat angles P-C4'-P energy: -31.515 tors. eta vs tors. theta energy: -43.192 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. 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: -712.337658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.337658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.137658 (E_RNA) where: Base-Base interactions energy: -396.327 where: short stacking energy: -153.111 Base-Backbone interact. energy: 5.338 local terms energy: -197.148739 where: bonds (distance) C4'-P energy: -40.046 bonds (distance) P-C4' energy: -47.235 flat angles C4'-P-C4' energy: -33.258 flat angles P-C4'-P energy: -33.913 tors. eta vs tors. theta energy: -42.697 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 405 Temperature: 1.200000 Total energy: -703.023529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.023529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.823529 (E_RNA) where: Base-Base interactions energy: -387.291 where: short stacking energy: -149.565 Base-Backbone interact. energy: 4.539 local terms energy: -196.072056 where: bonds (distance) C4'-P energy: -38.387 bonds (distance) P-C4' energy: -47.489 flat angles C4'-P-C4' energy: -35.878 flat angles P-C4'-P energy: -33.079 tors. eta vs tors. theta energy: -41.240 Dist. restrs. and SS energy: -124.200 (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: 405 Temperature: 1.250000 Total energy: -702.841555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.841555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.641555 (E_RNA) where: Base-Base interactions energy: -387.193 where: short stacking energy: -150.076 Base-Backbone interact. energy: 5.401 local terms energy: -196.848617 where: bonds (distance) C4'-P energy: -40.116 bonds (distance) P-C4' energy: -47.915 flat angles C4'-P-C4' energy: -33.033 flat angles P-C4'-P energy: -33.785 tors. eta vs tors. theta energy: -42.000 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 405 Temperature: 1.300000 Total energy: -709.567673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.567673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.367673 (E_RNA) where: Base-Base interactions energy: -400.868 where: short stacking energy: -149.958 Base-Backbone interact. energy: 5.086 local terms energy: -189.585036 where: bonds (distance) C4'-P energy: -37.443 bonds (distance) P-C4' energy: -45.896 flat angles C4'-P-C4' energy: -34.878 flat angles P-C4'-P energy: -32.119 tors. eta vs tors. theta energy: -39.249 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 405 Temperature: 1.350000 Total energy: -707.923900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.923900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.723900 (E_RNA) where: Base-Base interactions energy: -395.694 where: short stacking energy: -156.849 Base-Backbone interact. energy: 4.927 local terms energy: -192.956505 where: bonds (distance) C4'-P energy: -36.320 bonds (distance) P-C4' energy: -45.868 flat angles C4'-P-C4' energy: -35.779 flat angles P-C4'-P energy: -31.827 tors. eta vs tors. theta energy: -43.163 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 406 Temperature: 0.900000 Total energy: -721.052613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.052613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.852613 (E_RNA) where: Base-Base interactions energy: -405.470 where: short stacking energy: -146.914 Base-Backbone interact. energy: 5.153 local terms energy: -196.535629 where: bonds (distance) C4'-P energy: -39.459 bonds (distance) P-C4' energy: -47.502 flat angles C4'-P-C4' energy: -34.397 flat angles P-C4'-P energy: -34.343 tors. eta vs tors. theta energy: -40.835 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 406 Temperature: 0.950000 Total energy: -722.619380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.619380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.419380 (E_RNA) where: Base-Base interactions energy: -408.156 where: short stacking energy: -149.769 Base-Backbone interact. energy: 5.178 local terms energy: -195.441737 where: bonds (distance) C4'-P energy: -38.576 bonds (distance) P-C4' energy: -45.921 flat angles C4'-P-C4' energy: -34.657 flat angles P-C4'-P energy: -34.246 tors. eta vs tors. theta energy: -42.041 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 406 Temperature: 1.000000 Total energy: -710.294684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.294684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.094684 (E_RNA) where: Base-Base interactions energy: -398.709 where: short stacking energy: -148.681 Base-Backbone interact. energy: 5.427 local terms energy: -192.812652 where: bonds (distance) C4'-P energy: -39.467 bonds (distance) P-C4' energy: -46.639 flat angles C4'-P-C4' energy: -34.638 flat angles P-C4'-P energy: -29.693 tors. eta vs tors. theta energy: -42.376 Dist. restrs. and SS energy: -124.200 (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: 1 ===================================== Write number: 406 Temperature: 1.050000 Total energy: -713.901382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.901382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.701382 (E_RNA) where: Base-Base interactions energy: -396.382 where: short stacking energy: -154.035 Base-Backbone interact. energy: 4.395 local terms energy: -197.713887 where: bonds (distance) C4'-P energy: -40.046 bonds (distance) P-C4' energy: -47.027 flat angles C4'-P-C4' energy: -34.440 flat angles P-C4'-P energy: -33.113 tors. eta vs tors. theta energy: -43.088 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 406 Temperature: 1.100000 Total energy: -714.461124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.461124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.261124 (E_RNA) where: Base-Base interactions energy: -394.094 where: short stacking energy: -153.884 Base-Backbone interact. energy: 4.942 local terms energy: -201.108452 where: bonds (distance) C4'-P energy: -40.170 bonds (distance) P-C4' energy: -47.685 flat angles C4'-P-C4' energy: -35.389 flat angles P-C4'-P energy: -35.014 tors. eta vs tors. theta energy: -42.850 Dist. restrs. and SS energy: -124.200 (S_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: 406 Temperature: 1.150000 Total energy: -713.420856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.420856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.220856 (E_RNA) where: Base-Base interactions energy: -399.287 where: short stacking energy: -146.425 Base-Backbone interact. energy: 5.410 local terms energy: -195.344289 where: bonds (distance) C4'-P energy: -40.100 bonds (distance) P-C4' energy: -46.185 flat angles C4'-P-C4' energy: -36.408 flat angles P-C4'-P energy: -32.906 tors. eta vs tors. theta energy: -39.745 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 406 Temperature: 1.200000 Total energy: -712.403486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.403486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.203486 (E_RNA) where: Base-Base interactions energy: -395.919 where: short stacking energy: -152.981 Base-Backbone interact. energy: 5.302 local terms energy: -197.585510 where: bonds (distance) C4'-P energy: -38.253 bonds (distance) P-C4' energy: -46.998 flat angles C4'-P-C4' energy: -35.992 flat angles P-C4'-P energy: -32.946 tors. eta vs tors. theta energy: -43.395 Dist. restrs. and SS energy: -124.200 (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: 3 ===================================== Write number: 406 Temperature: 1.250000 Total energy: -698.236846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.236846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.036846 (E_RNA) where: Base-Base interactions energy: -383.905 where: short stacking energy: -140.113 Base-Backbone interact. energy: 5.383 local terms energy: -195.514115 where: bonds (distance) C4'-P energy: -37.951 bonds (distance) P-C4' energy: -46.980 flat angles C4'-P-C4' energy: -34.904 flat angles P-C4'-P energy: -33.747 tors. eta vs tors. theta energy: -41.932 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 406 Temperature: 1.300000 Total energy: -711.116585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.116585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.916585 (E_RNA) where: Base-Base interactions energy: -395.697 where: short stacking energy: -151.725 Base-Backbone interact. energy: 5.348 local terms energy: -196.567271 where: bonds (distance) C4'-P energy: -40.456 bonds (distance) P-C4' energy: -47.002 flat angles C4'-P-C4' energy: -33.676 flat angles P-C4'-P energy: -32.178 tors. eta vs tors. theta energy: -43.256 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 406 Temperature: 1.350000 Total energy: -708.952191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.952191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.752191 (E_RNA) where: Base-Base interactions energy: -394.213 where: short stacking energy: -151.197 Base-Backbone interact. energy: 4.583 local terms energy: -195.123057 where: bonds (distance) C4'-P energy: -39.602 bonds (distance) P-C4' energy: -46.456 flat angles C4'-P-C4' energy: -32.100 flat angles P-C4'-P energy: -33.931 tors. eta vs tors. theta energy: -43.035 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 407 Temperature: 0.900000 Total energy: -721.526387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.526387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.326387 (E_RNA) where: Base-Base interactions energy: -407.775 where: short stacking energy: -147.947 Base-Backbone interact. energy: 5.252 local terms energy: -194.803204 where: bonds (distance) C4'-P energy: -39.984 bonds (distance) P-C4' energy: -47.660 flat angles C4'-P-C4' energy: -33.636 flat angles P-C4'-P energy: -32.624 tors. eta vs tors. theta energy: -40.899 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 407 Temperature: 0.950000 Total energy: -715.956226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.956226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.756226 (E_RNA) where: Base-Base interactions energy: -398.982 where: short stacking energy: -148.813 Base-Backbone interact. energy: 4.929 local terms energy: -197.703308 where: bonds (distance) C4'-P energy: -38.510 bonds (distance) P-C4' energy: -46.403 flat angles C4'-P-C4' energy: -36.775 flat angles P-C4'-P energy: -31.544 tors. eta vs tors. theta energy: -44.471 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 407 Temperature: 1.000000 Total energy: -721.560931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.560931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.360931 (E_RNA) where: Base-Base interactions energy: -405.866 where: short stacking energy: -149.859 Base-Backbone interact. energy: 5.401 local terms energy: -196.895284 where: bonds (distance) C4'-P energy: -38.506 bonds (distance) P-C4' energy: -47.921 flat angles C4'-P-C4' energy: -36.599 flat angles P-C4'-P energy: -32.454 tors. eta vs tors. theta energy: -41.415 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 407 Temperature: 1.050000 Total energy: -716.358916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.358916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.158916 (E_RNA) where: Base-Base interactions energy: -399.719 where: short stacking energy: -153.436 Base-Backbone interact. energy: 5.088 local terms energy: -197.527974 where: bonds (distance) C4'-P energy: -39.227 bonds (distance) P-C4' energy: -48.176 flat angles C4'-P-C4' energy: -34.931 flat angles P-C4'-P energy: -32.841 tors. eta vs tors. theta energy: -42.353 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 407 Temperature: 1.100000 Total energy: -708.689749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.689749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.489749 (E_RNA) where: Base-Base interactions energy: -390.894 where: short stacking energy: -146.460 Base-Backbone interact. energy: 5.089 local terms energy: -198.684858 where: bonds (distance) C4'-P energy: -40.240 bonds (distance) P-C4' energy: -47.939 flat angles C4'-P-C4' energy: -35.618 flat angles P-C4'-P energy: -34.258 tors. eta vs tors. theta energy: -40.629 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 407 Temperature: 1.150000 Total energy: -707.109137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.109137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.909137 (E_RNA) where: Base-Base interactions energy: -394.198 where: short stacking energy: -154.286 Base-Backbone interact. energy: 5.317 local terms energy: -194.027795 where: bonds (distance) C4'-P energy: -40.170 bonds (distance) P-C4' energy: -44.340 flat angles C4'-P-C4' energy: -35.902 flat angles P-C4'-P energy: -30.778 tors. eta vs tors. theta energy: -42.837 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 407 Temperature: 1.200000 Total energy: -707.022595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.022595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.822595 (E_RNA) where: Base-Base interactions energy: -389.407 where: short stacking energy: -142.503 Base-Backbone interact. energy: 5.331 local terms energy: -198.746884 where: bonds (distance) C4'-P energy: -39.938 bonds (distance) P-C4' energy: -47.943 flat angles C4'-P-C4' energy: -36.641 flat angles P-C4'-P energy: -35.100 tors. eta vs tors. theta energy: -39.125 Dist. restrs. and SS energy: -124.200 (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: 4 ===================================== Write number: 407 Temperature: 1.250000 Total energy: -703.880498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.880498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.680498 (E_RNA) where: Base-Base interactions energy: -387.877 where: short stacking energy: -148.568 Base-Backbone interact. energy: 5.076 local terms energy: -196.878903 where: bonds (distance) C4'-P energy: -40.240 bonds (distance) P-C4' energy: -45.952 flat angles C4'-P-C4' energy: -36.482 flat angles P-C4'-P energy: -34.022 tors. eta vs tors. theta energy: -40.182 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 407 Temperature: 1.300000 Total energy: -701.129566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.129566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.929566 (E_RNA) where: Base-Base interactions energy: -385.029 where: short stacking energy: -149.007 Base-Backbone interact. energy: 5.407 local terms energy: -197.307857 where: bonds (distance) C4'-P energy: -40.464 bonds (distance) P-C4' energy: -46.875 flat angles C4'-P-C4' energy: -32.975 flat angles P-C4'-P energy: -34.474 tors. eta vs tors. theta energy: -42.519 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 407 Temperature: 1.350000 Total energy: -697.296521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.296521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.096521 (E_RNA) where: Base-Base interactions energy: -381.230 where: short stacking energy: -144.132 Base-Backbone interact. energy: 5.028 local terms energy: -196.894107 where: bonds (distance) C4'-P energy: -37.959 bonds (distance) P-C4' energy: -46.477 flat angles C4'-P-C4' energy: -37.269 flat angles P-C4'-P energy: -34.128 tors. eta vs tors. theta energy: -41.061 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 408 Temperature: 0.900000 Total energy: -716.410954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.410954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.210954 (E_RNA) where: Base-Base interactions energy: -397.292 where: short stacking energy: -144.252 Base-Backbone interact. energy: 3.847 local terms energy: -198.766591 where: bonds (distance) C4'-P energy: -39.111 bonds (distance) P-C4' energy: -48.176 flat angles C4'-P-C4' energy: -33.398 flat angles P-C4'-P energy: -34.303 tors. eta vs tors. theta energy: -43.779 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 408 Temperature: 0.950000 Total energy: -715.079930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.079930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.879930 (E_RNA) where: Base-Base interactions energy: -399.804 where: short stacking energy: -153.740 Base-Backbone interact. energy: 5.414 local terms energy: -196.489899 where: bonds (distance) C4'-P energy: -39.947 bonds (distance) P-C4' energy: -48.172 flat angles C4'-P-C4' energy: -35.032 flat angles P-C4'-P energy: -30.993 tors. eta vs tors. theta energy: -42.345 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 408 Temperature: 1.000000 Total energy: -720.105718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.105718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.905718 (E_RNA) where: Base-Base interactions energy: -405.158 where: short stacking energy: -148.593 Base-Backbone interact. energy: 5.161 local terms energy: -195.908654 where: bonds (distance) C4'-P energy: -39.611 bonds (distance) P-C4' energy: -47.259 flat angles C4'-P-C4' energy: -33.941 flat angles P-C4'-P energy: -33.821 tors. eta vs tors. theta energy: -41.277 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 408 Temperature: 1.050000 Total energy: -710.985949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.985949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.785949 (E_RNA) where: Base-Base interactions energy: -394.068 where: short stacking energy: -149.026 Base-Backbone interact. energy: 5.720 local terms energy: -198.438234 where: bonds (distance) C4'-P energy: -39.583 bonds (distance) P-C4' energy: -47.259 flat angles C4'-P-C4' energy: -36.128 flat angles P-C4'-P energy: -32.807 tors. eta vs tors. theta energy: -42.662 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 408 Temperature: 1.100000 Total energy: -709.848975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.848975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.648975 (E_RNA) where: Base-Base interactions energy: -395.774 where: short stacking energy: -155.065 Base-Backbone interact. energy: 5.346 local terms energy: -195.220488 where: bonds (distance) C4'-P energy: -39.984 bonds (distance) P-C4' energy: -43.822 flat angles C4'-P-C4' energy: -36.781 flat angles P-C4'-P energy: -32.265 tors. eta vs tors. theta energy: -42.368 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 408 Temperature: 1.150000 Total energy: -709.265912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.265912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.065912 (E_RNA) where: Base-Base interactions energy: -392.651 where: short stacking energy: -148.650 Base-Backbone interact. energy: 4.885 local terms energy: -197.300344 where: bonds (distance) C4'-P energy: -38.341 bonds (distance) P-C4' energy: -47.660 flat angles C4'-P-C4' energy: -35.103 flat angles P-C4'-P energy: -32.598 tors. eta vs tors. theta energy: -43.599 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 408 Temperature: 1.200000 Total energy: -710.618854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.618854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.418854 (E_RNA) where: Base-Base interactions energy: -394.320 where: short stacking energy: -151.591 Base-Backbone interact. energy: 5.386 local terms energy: -197.485472 where: bonds (distance) C4'-P energy: -38.589 bonds (distance) P-C4' energy: -47.027 flat angles C4'-P-C4' energy: -36.889 flat angles P-C4'-P energy: -32.541 tors. eta vs tors. theta energy: -42.439 Dist. restrs. and SS energy: -124.200 (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: 4 ===================================== Write number: 408 Temperature: 1.250000 Total energy: -710.310178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.310178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.110178 (E_RNA) where: Base-Base interactions energy: -393.884 where: short stacking energy: -152.460 Base-Backbone interact. energy: 4.570 local terms energy: -196.795402 where: bonds (distance) C4'-P energy: -39.325 bonds (distance) P-C4' energy: -47.030 flat angles C4'-P-C4' energy: -36.395 flat angles P-C4'-P energy: -31.372 tors. eta vs tors. theta energy: -42.673 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 408 Temperature: 1.300000 Total energy: -702.392486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.392486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.192486 (E_RNA) where: Base-Base interactions energy: -385.327 where: short stacking energy: -148.753 Base-Backbone interact. energy: 5.702 local terms energy: -198.566985 where: bonds (distance) C4'-P energy: -38.804 bonds (distance) P-C4' energy: -47.685 flat angles C4'-P-C4' energy: -36.211 flat angles P-C4'-P energy: -34.957 tors. eta vs tors. theta energy: -40.910 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 408 Temperature: 1.350000 Total energy: -705.667674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.667674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.467674 (E_RNA) where: Base-Base interactions energy: -390.901 where: short stacking energy: -148.815 Base-Backbone interact. energy: 5.375 local terms energy: -195.941775 where: bonds (distance) C4'-P energy: -39.343 bonds (distance) P-C4' energy: -47.492 flat angles C4'-P-C4' energy: -36.271 flat angles P-C4'-P energy: -31.485 tors. eta vs tors. theta energy: -41.350 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 409 Temperature: 0.900000 Total energy: -719.627338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.627338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.427338 (E_RNA) where: Base-Base interactions energy: -403.195 where: short stacking energy: -151.559 Base-Backbone interact. energy: 5.406 local terms energy: -197.638028 where: bonds (distance) C4'-P energy: -40.340 bonds (distance) P-C4' energy: -47.710 flat angles C4'-P-C4' energy: -36.143 flat angles P-C4'-P energy: -31.886 tors. eta vs tors. theta energy: -41.560 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 409 Temperature: 0.950000 Total energy: -723.469602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.469602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.269602 (E_RNA) where: Base-Base interactions energy: -405.846 where: short stacking energy: -149.016 Base-Backbone interact. energy: 5.324 local terms energy: -198.748055 where: bonds (distance) C4'-P energy: -39.761 bonds (distance) P-C4' energy: -47.238 flat angles C4'-P-C4' energy: -37.059 flat angles P-C4'-P energy: -32.191 tors. eta vs tors. theta energy: -42.500 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 409 Temperature: 1.000000 Total energy: -717.062973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.062973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.862973 (E_RNA) where: Base-Base interactions energy: -400.500 where: short stacking energy: -146.638 Base-Backbone interact. energy: 5.660 local terms energy: -198.023290 where: bonds (distance) C4'-P energy: -40.054 bonds (distance) P-C4' energy: -47.710 flat angles C4'-P-C4' energy: -33.919 flat angles P-C4'-P energy: -34.523 tors. eta vs tors. theta energy: -41.817 Dist. restrs. and SS energy: -124.200 (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: 409 Temperature: 1.050000 Total energy: -711.074691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.074691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.874691 (E_RNA) where: Base-Base interactions energy: -397.844 where: short stacking energy: -140.175 Base-Backbone interact. energy: 5.268 local terms energy: -194.298960 where: bonds (distance) C4'-P energy: -40.133 bonds (distance) P-C4' energy: -47.235 flat angles C4'-P-C4' energy: -33.370 flat angles P-C4'-P energy: -33.379 tors. eta vs tors. theta energy: -40.183 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 409 Temperature: 1.100000 Total energy: -699.755719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.755719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.555719 (E_RNA) where: Base-Base interactions energy: -384.920 where: short stacking energy: -148.100 Base-Backbone interact. energy: 5.355 local terms energy: -195.990403 where: bonds (distance) C4'-P energy: -40.240 bonds (distance) P-C4' energy: -47.030 flat angles C4'-P-C4' energy: -33.809 flat angles P-C4'-P energy: -33.802 tors. eta vs tors. theta energy: -41.109 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 409 Temperature: 1.150000 Total energy: -709.083773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.083773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.883773 (E_RNA) where: Base-Base interactions energy: -393.865 where: short stacking energy: -149.793 Base-Backbone interact. energy: 5.414 local terms energy: -196.433328 where: bonds (distance) C4'-P energy: -39.529 bonds (distance) P-C4' energy: -46.645 flat angles C4'-P-C4' energy: -34.835 flat angles P-C4'-P energy: -32.648 tors. eta vs tors. theta energy: -42.776 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 409 Temperature: 1.200000 Total energy: -708.926813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.926813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.726813 (E_RNA) where: Base-Base interactions energy: -391.143 where: short stacking energy: -144.648 Base-Backbone interact. energy: 5.388 local terms energy: -198.971572 where: bonds (distance) C4'-P energy: -40.063 bonds (distance) P-C4' energy: -46.977 flat angles C4'-P-C4' energy: -35.952 flat angles P-C4'-P energy: -32.245 tors. eta vs tors. theta energy: -43.735 Dist. restrs. and SS energy: -124.200 (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: 9 ===================================== Write number: 409 Temperature: 1.250000 Total energy: -708.773243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.773243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.573243 (E_RNA) where: Base-Base interactions energy: -392.745 where: short stacking energy: -155.279 Base-Backbone interact. energy: 5.371 local terms energy: -197.199620 where: bonds (distance) C4'-P energy: -38.411 bonds (distance) P-C4' energy: -45.406 flat angles C4'-P-C4' energy: -36.465 flat angles P-C4'-P energy: -34.294 tors. eta vs tors. theta energy: -42.624 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 409 Temperature: 1.300000 Total energy: -702.594660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.594660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.394660 (E_RNA) where: Base-Base interactions energy: -393.298 where: short stacking energy: -152.860 Base-Backbone interact. energy: 5.321 local terms energy: -190.417255 where: bonds (distance) C4'-P energy: -37.915 bonds (distance) P-C4' energy: -43.127 flat angles C4'-P-C4' energy: -34.748 flat angles P-C4'-P energy: -31.616 tors. eta vs tors. theta energy: -43.011 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 409 Temperature: 1.350000 Total energy: -699.700319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.700319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.500319 (E_RNA) where: Base-Base interactions energy: -386.797 where: short stacking energy: -145.186 Base-Backbone interact. energy: 5.383 local terms energy: -194.085568 where: bonds (distance) C4'-P energy: -39.343 bonds (distance) P-C4' energy: -46.406 flat angles C4'-P-C4' energy: -33.517 flat angles P-C4'-P energy: -32.899 tors. eta vs tors. theta energy: -41.920 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 410 Temperature: 0.900000 Total energy: -720.468395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.468395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.268395 (E_RNA) where: Base-Base interactions energy: -404.498 where: short stacking energy: -147.165 Base-Backbone interact. energy: 5.186 local terms energy: -196.956974 where: bonds (distance) C4'-P energy: -40.240 bonds (distance) P-C4' energy: -47.164 flat angles C4'-P-C4' energy: -34.372 flat angles P-C4'-P energy: -33.492 tors. eta vs tors. theta energy: -41.689 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 410 Temperature: 0.950000 Total energy: -713.357524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.357524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.157524 (E_RNA) where: Base-Base interactions energy: -399.127 where: short stacking energy: -145.994 Base-Backbone interact. energy: 5.781 local terms energy: -195.812200 where: bonds (distance) C4'-P energy: -40.054 bonds (distance) P-C4' energy: -46.343 flat angles C4'-P-C4' energy: -34.895 flat angles P-C4'-P energy: -34.720 tors. eta vs tors. theta energy: -39.799 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 410 Temperature: 1.000000 Total energy: -717.520575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.520575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.320575 (E_RNA) where: Base-Base interactions energy: -400.962 where: short stacking energy: -148.119 Base-Backbone interact. energy: 5.301 local terms energy: -197.659640 where: bonds (distance) C4'-P energy: -40.286 bonds (distance) P-C4' energy: -46.747 flat angles C4'-P-C4' energy: -35.461 flat angles P-C4'-P energy: -33.921 tors. eta vs tors. theta energy: -41.243 Dist. restrs. and SS energy: -124.200 (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: 7 ===================================== Write number: 410 Temperature: 1.050000 Total energy: -718.484486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.484486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.284486 (E_RNA) where: Base-Base interactions energy: -401.443 where: short stacking energy: -147.104 Base-Backbone interact. energy: 5.201 local terms energy: -198.042095 where: bonds (distance) C4'-P energy: -40.100 bonds (distance) P-C4' energy: -47.918 flat angles C4'-P-C4' energy: -35.826 flat angles P-C4'-P energy: -31.864 tors. eta vs tors. theta energy: -42.334 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 410 Temperature: 1.100000 Total energy: -710.104058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.104058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.904058 (E_RNA) where: Base-Base interactions energy: -393.648 where: short stacking energy: -154.317 Base-Backbone interact. energy: 4.930 local terms energy: -197.185474 where: bonds (distance) C4'-P energy: -40.696 bonds (distance) P-C4' energy: -48.176 flat angles C4'-P-C4' energy: -35.496 flat angles P-C4'-P energy: -30.623 tors. eta vs tors. theta energy: -42.194 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 410 Temperature: 1.150000 Total energy: -714.257253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.257253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.057253 (E_RNA) where: Base-Base interactions energy: -396.713 where: short stacking energy: -154.450 Base-Backbone interact. energy: 5.613 local terms energy: -198.957589 where: bonds (distance) C4'-P energy: -39.495 bonds (distance) P-C4' energy: -47.489 flat angles C4'-P-C4' energy: -35.462 flat angles P-C4'-P energy: -33.540 tors. eta vs tors. theta energy: -42.972 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 410 Temperature: 1.200000 Total energy: -707.415594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.415594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.215594 (E_RNA) where: Base-Base interactions energy: -390.528 where: short stacking energy: -147.627 Base-Backbone interact. energy: 5.437 local terms energy: -198.123889 where: bonds (distance) C4'-P energy: -40.348 bonds (distance) P-C4' energy: -46.192 flat angles C4'-P-C4' energy: -33.369 flat angles P-C4'-P energy: -35.054 tors. eta vs tors. theta energy: -43.161 Dist. restrs. and SS energy: -124.200 (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: 1 ===================================== Write number: 410 Temperature: 1.250000 Total energy: -705.438410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.438410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.238410 (E_RNA) where: Base-Base interactions energy: -392.000 where: short stacking energy: -142.107 Base-Backbone interact. energy: 5.417 local terms energy: -194.655234 where: bonds (distance) C4'-P energy: -39.938 bonds (distance) P-C4' energy: -45.772 flat angles C4'-P-C4' energy: -36.299 flat angles P-C4'-P energy: -33.500 tors. eta vs tors. theta energy: -39.146 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 410 Temperature: 1.300000 Total energy: -707.192520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.192520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.992520 (E_RNA) where: Base-Base interactions energy: -389.827 where: short stacking energy: -151.736 Base-Backbone interact. energy: 5.326 local terms energy: -198.491895 where: bonds (distance) C4'-P energy: -39.023 bonds (distance) P-C4' energy: -47.027 flat angles C4'-P-C4' energy: -36.456 flat angles P-C4'-P energy: -32.643 tors. eta vs tors. theta energy: -43.343 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 410 Temperature: 1.350000 Total energy: -700.528298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.528298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.328298 (E_RNA) where: Base-Base interactions energy: -386.815 where: short stacking energy: -148.187 Base-Backbone interact. energy: 5.302 local terms energy: -194.815924 where: bonds (distance) C4'-P energy: -39.938 bonds (distance) P-C4' energy: -47.667 flat angles C4'-P-C4' energy: -35.775 flat angles P-C4'-P energy: -30.652 tors. eta vs tors. theta energy: -40.783 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 411 Temperature: 0.900000 Total energy: -719.014794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.014794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.814794 (E_RNA) where: Base-Base interactions energy: -402.801 where: short stacking energy: -147.194 Base-Backbone interact. energy: 4.974 local terms energy: -196.987938 where: bonds (distance) C4'-P energy: -38.635 bonds (distance) P-C4' energy: -47.921 flat angles C4'-P-C4' energy: -35.025 flat angles P-C4'-P energy: -34.378 tors. eta vs tors. theta energy: -41.029 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 411 Temperature: 0.950000 Total energy: -722.732400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.732400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.532400 (E_RNA) where: Base-Base interactions energy: -405.116 where: short stacking energy: -145.267 Base-Backbone interact. energy: 5.211 local terms energy: -198.627507 where: bonds (distance) C4'-P energy: -38.880 bonds (distance) P-C4' energy: -47.946 flat angles C4'-P-C4' energy: -36.034 flat angles P-C4'-P energy: -33.776 tors. eta vs tors. theta energy: -41.992 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 411 Temperature: 1.000000 Total energy: -715.532692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.532692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.332692 (E_RNA) where: Base-Base interactions energy: -400.700 where: short stacking energy: -148.903 Base-Backbone interact. energy: 4.630 local terms energy: -195.262544 where: bonds (distance) C4'-P energy: -40.187 bonds (distance) P-C4' energy: -47.492 flat angles C4'-P-C4' energy: -34.536 flat angles P-C4'-P energy: -31.720 tors. eta vs tors. theta energy: -41.327 Dist. restrs. and SS energy: -124.200 (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: 7 ===================================== Write number: 411 Temperature: 1.050000 Total energy: -719.699976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.699976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.499976 (E_RNA) where: Base-Base interactions energy: -403.017 where: short stacking energy: -148.646 Base-Backbone interact. energy: 5.189 local terms energy: -197.672937 where: bonds (distance) C4'-P energy: -40.054 bonds (distance) P-C4' energy: -47.921 flat angles C4'-P-C4' energy: -34.756 flat angles P-C4'-P energy: -33.914 tors. eta vs tors. theta energy: -41.027 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 411 Temperature: 1.100000 Total energy: -715.224347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.224347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.024347 (E_RNA) where: Base-Base interactions energy: -397.379 where: short stacking energy: -154.166 Base-Backbone interact. energy: 5.294 local terms energy: -198.939482 where: bonds (distance) C4'-P energy: -39.619 bonds (distance) P-C4' energy: -48.172 flat angles C4'-P-C4' energy: -35.476 flat angles P-C4'-P energy: -32.848 tors. eta vs tors. theta energy: -42.824 Dist. restrs. and SS energy: -124.200 (S_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: 411 Temperature: 1.150000 Total energy: -709.600799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.600799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.400799 (E_RNA) where: Base-Base interactions energy: -391.468 where: short stacking energy: -146.575 Base-Backbone interact. energy: 5.385 local terms energy: -199.317433 where: bonds (distance) C4'-P energy: -39.475 bonds (distance) P-C4' energy: -46.477 flat angles C4'-P-C4' energy: -35.068 flat angles P-C4'-P energy: -33.151 tors. eta vs tors. theta energy: -45.146 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 411 Temperature: 1.200000 Total energy: -710.362281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.362281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.162281 (E_RNA) where: Base-Base interactions energy: -391.935 where: short stacking energy: -155.336 Base-Backbone interact. energy: 5.281 local terms energy: -199.507921 where: bonds (distance) C4'-P energy: -39.495 bonds (distance) P-C4' energy: -47.256 flat angles C4'-P-C4' energy: -36.951 flat angles P-C4'-P energy: -32.209 tors. eta vs tors. theta energy: -43.597 Dist. restrs. and SS energy: -124.200 (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: 1 ===================================== Write number: 411 Temperature: 1.250000 Total energy: -709.037735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.037735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.837735 (E_RNA) where: Base-Base interactions energy: -397.177 where: short stacking energy: -151.533 Base-Backbone interact. energy: 5.329 local terms energy: -192.990527 where: bonds (distance) C4'-P energy: -37.968 bonds (distance) P-C4' energy: -44.609 flat angles C4'-P-C4' energy: -37.008 flat angles P-C4'-P energy: -31.756 tors. eta vs tors. theta energy: -41.650 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 411 Temperature: 1.300000 Total energy: -703.270882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.270882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.070882 (E_RNA) where: Base-Base interactions energy: -390.767 where: short stacking energy: -154.251 Base-Backbone interact. energy: 4.921 local terms energy: -193.225647 where: bonds (distance) C4'-P energy: -36.233 bonds (distance) P-C4' energy: -45.336 flat angles C4'-P-C4' energy: -35.349 flat angles P-C4'-P energy: -33.506 tors. eta vs tors. theta energy: -42.802 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 411 Temperature: 1.350000 Total energy: -700.641515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.641515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.441515 (E_RNA) where: Base-Base interactions energy: -387.185 where: short stacking energy: -143.385 Base-Backbone interact. energy: 5.138 local terms energy: -194.393766 where: bonds (distance) C4'-P energy: -38.356 bonds (distance) P-C4' energy: -47.002 flat angles C4'-P-C4' energy: -35.689 flat angles P-C4'-P energy: -33.465 tors. eta vs tors. theta energy: -39.881 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 412 Temperature: 0.900000 Total energy: -723.665905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.665905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.465905 (E_RNA) where: Base-Base interactions energy: -406.083 where: short stacking energy: -147.529 Base-Backbone interact. energy: 4.710 local terms energy: -198.093397 where: bonds (distance) C4'-P energy: -39.831 bonds (distance) P-C4' energy: -47.685 flat angles C4'-P-C4' energy: -36.198 flat angles P-C4'-P energy: -33.390 tors. eta vs tors. theta energy: -40.989 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 412 Temperature: 0.950000 Total energy: -717.689566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.689566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.489566 (E_RNA) where: Base-Base interactions energy: -402.763 where: short stacking energy: -145.057 Base-Backbone interact. energy: 5.228 local terms energy: -195.954583 where: bonds (distance) C4'-P energy: -39.611 bonds (distance) P-C4' energy: -47.921 flat angles C4'-P-C4' energy: -36.304 flat angles P-C4'-P energy: -31.806 tors. eta vs tors. theta energy: -40.313 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 412 Temperature: 1.000000 Total energy: -719.958157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.958157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.758157 (E_RNA) where: Base-Base interactions energy: -404.034 where: short stacking energy: -150.575 Base-Backbone interact. energy: 5.334 local terms energy: -197.058384 where: bonds (distance) C4'-P energy: -38.216 bonds (distance) P-C4' energy: -48.172 flat angles C4'-P-C4' energy: -35.544 flat angles P-C4'-P energy: -34.027 tors. eta vs tors. theta energy: -41.099 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 412 Temperature: 1.050000 Total energy: -720.095654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.095654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.895654 (E_RNA) where: Base-Base interactions energy: -405.825 where: short stacking energy: -149.077 Base-Backbone interact. energy: 5.227 local terms energy: -195.297607 where: bonds (distance) C4'-P energy: -39.487 bonds (distance) P-C4' energy: -47.915 flat angles C4'-P-C4' energy: -34.423 flat angles P-C4'-P energy: -32.632 tors. eta vs tors. theta energy: -40.841 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 412 Temperature: 1.100000 Total energy: -710.270670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.270670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.070670 (E_RNA) where: Base-Base interactions energy: -395.181 where: short stacking energy: -145.109 Base-Backbone interact. energy: 5.307 local terms energy: -196.196620 where: bonds (distance) C4'-P energy: -39.487 bonds (distance) P-C4' energy: -47.925 flat angles C4'-P-C4' energy: -33.663 flat angles P-C4'-P energy: -34.356 tors. eta vs tors. theta energy: -40.766 Dist. restrs. and SS energy: -124.200 (S_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: 412 Temperature: 1.150000 Total energy: -705.918259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.918259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.718259 (E_RNA) where: Base-Base interactions energy: -388.210 where: short stacking energy: -147.817 Base-Backbone interact. energy: 5.188 local terms energy: -198.696104 where: bonds (distance) C4'-P energy: -40.348 bonds (distance) P-C4' energy: -47.685 flat angles C4'-P-C4' energy: -35.027 flat angles P-C4'-P energy: -33.763 tors. eta vs tors. theta energy: -41.873 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 412 Temperature: 1.200000 Total energy: -707.971871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.971871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.771871 (E_RNA) where: Base-Base interactions energy: -390.478 where: short stacking energy: -147.384 Base-Backbone interact. energy: 5.181 local terms energy: -198.474625 where: bonds (distance) C4'-P energy: -40.116 bonds (distance) P-C4' energy: -45.477 flat angles C4'-P-C4' energy: -35.530 flat angles P-C4'-P energy: -34.395 tors. eta vs tors. theta energy: -42.957 Dist. restrs. and SS energy: -124.200 (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: 10 ===================================== Write number: 412 Temperature: 1.250000 Total energy: -699.555385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.555385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.355385 (E_RNA) where: Base-Base interactions energy: -383.272 where: short stacking energy: -150.000 Base-Backbone interact. energy: 5.263 local terms energy: -197.346177 where: bonds (distance) C4'-P energy: -39.495 bonds (distance) P-C4' energy: -47.403 flat angles C4'-P-C4' energy: -34.594 flat angles P-C4'-P energy: -32.901 tors. eta vs tors. theta energy: -42.953 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 412 Temperature: 1.300000 Total energy: -705.458091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.458091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.258091 (E_RNA) where: Base-Base interactions energy: -392.739 where: short stacking energy: -151.451 Base-Backbone interact. energy: 5.413 local terms energy: -193.931626 where: bonds (distance) C4'-P energy: -38.498 bonds (distance) P-C4' energy: -45.667 flat angles C4'-P-C4' energy: -35.751 flat angles P-C4'-P energy: -32.550 tors. eta vs tors. theta energy: -41.466 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 412 Temperature: 1.350000 Total energy: -700.063144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.063144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.863144 (E_RNA) where: Base-Base interactions energy: -385.637 where: short stacking energy: -151.238 Base-Backbone interact. energy: 5.927 local terms energy: -196.153306 where: bonds (distance) C4'-P energy: -39.591 bonds (distance) P-C4' energy: -45.956 flat angles C4'-P-C4' energy: -36.592 flat angles P-C4'-P energy: -32.642 tors. eta vs tors. theta energy: -41.372 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 413 Temperature: 0.900000 Total energy: -725.844762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.844762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.644762 (E_RNA) where: Base-Base interactions energy: -408.142 where: short stacking energy: -149.524 Base-Backbone interact. energy: 5.940 local terms energy: -199.442595 where: bonds (distance) C4'-P energy: -39.930 bonds (distance) P-C4' energy: -47.943 flat angles C4'-P-C4' energy: -36.749 flat angles P-C4'-P energy: -33.480 tors. eta vs tors. theta energy: -41.341 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 413 Temperature: 0.950000 Total energy: -719.589580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.589580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.389580 (E_RNA) where: Base-Base interactions energy: -405.373 where: short stacking energy: -147.863 Base-Backbone interact. energy: 5.226 local terms energy: -195.242703 where: bonds (distance) C4'-P energy: -39.235 bonds (distance) P-C4' energy: -47.925 flat angles C4'-P-C4' energy: -33.832 flat angles P-C4'-P energy: -34.213 tors. eta vs tors. theta energy: -40.037 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 413 Temperature: 1.000000 Total energy: -720.260994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.260994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.060994 (E_RNA) where: Base-Base interactions energy: -406.378 where: short stacking energy: -147.335 Base-Backbone interact. energy: 6.662 local terms energy: -196.345111 where: bonds (distance) C4'-P energy: -39.876 bonds (distance) P-C4' energy: -47.406 flat angles C4'-P-C4' energy: -36.993 flat angles P-C4'-P energy: -32.609 tors. eta vs tors. theta energy: -39.460 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 413 Temperature: 1.050000 Total energy: -715.919818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.919818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.719818 (E_RNA) where: Base-Base interactions energy: -398.337 where: short stacking energy: -154.628 Base-Backbone interact. energy: 4.957 local terms energy: -198.339429 where: bonds (distance) C4'-P energy: -38.356 bonds (distance) P-C4' energy: -46.869 flat angles C4'-P-C4' energy: -36.146 flat angles P-C4'-P energy: -33.982 tors. eta vs tors. theta energy: -42.986 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 413 Temperature: 1.100000 Total energy: -710.929765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.929765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.729765 (E_RNA) where: Base-Base interactions energy: -393.835 where: short stacking energy: -153.377 Base-Backbone interact. energy: 5.369 local terms energy: -198.264382 where: bonds (distance) C4'-P energy: -40.240 bonds (distance) P-C4' energy: -46.805 flat angles C4'-P-C4' energy: -36.117 flat angles P-C4'-P energy: -32.868 tors. eta vs tors. theta energy: -42.234 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 413 Temperature: 1.150000 Total energy: -708.370523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.370523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.170523 (E_RNA) where: Base-Base interactions energy: -393.664 where: short stacking energy: -153.509 Base-Backbone interact. energy: 5.407 local terms energy: -195.913819 where: bonds (distance) C4'-P energy: -39.545 bonds (distance) P-C4' energy: -45.502 flat angles C4'-P-C4' energy: -35.833 flat angles P-C4'-P energy: -32.063 tors. eta vs tors. theta energy: -42.970 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 413 Temperature: 1.200000 Total energy: -708.457890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.457890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.257890 (E_RNA) where: Base-Base interactions energy: -401.312 where: short stacking energy: -148.257 Base-Backbone interact. energy: 5.093 local terms energy: -188.039020 where: bonds (distance) C4'-P energy: -40.464 bonds (distance) P-C4' energy: -45.952 flat angles C4'-P-C4' energy: -32.943 flat angles P-C4'-P energy: -24.672 tors. eta vs tors. theta energy: -44.008 Dist. restrs. and SS energy: -124.200 (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: 3 ===================================== Write number: 413 Temperature: 1.250000 Total energy: -699.608819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.608819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.408819 (E_RNA) where: Base-Base interactions energy: -388.728 where: short stacking energy: -147.382 Base-Backbone interact. energy: 5.305 local terms energy: -191.985638 where: bonds (distance) C4'-P energy: -39.106 bonds (distance) P-C4' energy: -46.611 flat angles C4'-P-C4' energy: -34.285 flat angles P-C4'-P energy: -32.719 tors. eta vs tors. theta energy: -39.265 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 413 Temperature: 1.300000 Total energy: -710.800355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.800355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.600355 (E_RNA) where: Base-Base interactions energy: -394.010 where: short stacking energy: -149.129 Base-Backbone interact. energy: 5.336 local terms energy: -197.926205 where: bonds (distance) C4'-P energy: -39.645 bonds (distance) P-C4' energy: -47.657 flat angles C4'-P-C4' energy: -35.810 flat angles P-C4'-P energy: -32.159 tors. eta vs tors. theta energy: -42.655 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 413 Temperature: 1.350000 Total energy: -704.405665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.405665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.205665 (E_RNA) where: Base-Base interactions energy: -387.930 where: short stacking energy: -144.069 Base-Backbone interact. energy: 5.428 local terms energy: -197.704375 where: bonds (distance) C4'-P energy: -40.100 bonds (distance) P-C4' energy: -46.378 flat angles C4'-P-C4' energy: -36.004 flat angles P-C4'-P energy: -34.281 tors. eta vs tors. theta energy: -40.940 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 414 Temperature: 0.900000 Total energy: -723.089773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.089773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.889773 (E_RNA) where: Base-Base interactions energy: -405.486 where: short stacking energy: -145.387 Base-Backbone interact. energy: 5.289 local terms energy: -198.692596 where: bonds (distance) C4'-P energy: -39.611 bonds (distance) P-C4' energy: -48.186 flat angles C4'-P-C4' energy: -35.651 flat angles P-C4'-P energy: -33.825 tors. eta vs tors. theta energy: -41.420 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 414 Temperature: 0.950000 Total energy: -725.036655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.036655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.836655 (E_RNA) where: Base-Base interactions energy: -404.987 where: short stacking energy: -148.472 Base-Backbone interact. energy: 4.658 local terms energy: -200.507798 where: bonds (distance) C4'-P energy: -39.984 bonds (distance) P-C4' energy: -47.400 flat angles C4'-P-C4' energy: -37.162 flat angles P-C4'-P energy: -34.054 tors. eta vs tors. theta energy: -41.908 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 414 Temperature: 1.000000 Total energy: -710.439983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.439983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.239983 (E_RNA) where: Base-Base interactions energy: -393.660 where: short stacking energy: -152.930 Base-Backbone interact. energy: 4.487 local terms energy: -197.067113 where: bonds (distance) C4'-P energy: -38.349 bonds (distance) P-C4' energy: -47.477 flat angles C4'-P-C4' energy: -36.271 flat angles P-C4'-P energy: -32.277 tors. eta vs tors. theta energy: -42.692 Dist. restrs. and SS energy: -124.200 (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: 6 ===================================== Write number: 414 Temperature: 1.050000 Total energy: -718.429698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.429698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.229698 (E_RNA) where: Base-Base interactions energy: -402.717 where: short stacking energy: -148.075 Base-Backbone interact. energy: 4.919 local terms energy: -196.431755 where: bonds (distance) C4'-P energy: -39.753 bonds (distance) P-C4' energy: -47.946 flat angles C4'-P-C4' energy: -36.218 flat angles P-C4'-P energy: -31.035 tors. eta vs tors. theta energy: -41.480 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 414 Temperature: 1.100000 Total energy: -714.340952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.340952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.140952 (E_RNA) where: Base-Base interactions energy: -396.906 where: short stacking energy: -154.204 Base-Backbone interact. energy: 5.361 local terms energy: -198.595538 where: bonds (distance) C4'-P energy: -38.207 bonds (distance) P-C4' energy: -47.918 flat angles C4'-P-C4' energy: -36.831 flat angles P-C4'-P energy: -32.923 tors. eta vs tors. theta energy: -42.716 Dist. restrs. and SS energy: -124.200 (S_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: 414 Temperature: 1.150000 Total energy: -711.017764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.017764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.817764 (E_RNA) where: Base-Base interactions energy: -395.374 where: short stacking energy: -144.233 Base-Backbone interact. energy: 5.773 local terms energy: -197.217266 where: bonds (distance) C4'-P energy: -39.752 bonds (distance) P-C4' energy: -48.186 flat angles C4'-P-C4' energy: -35.125 flat angles P-C4'-P energy: -30.789 tors. eta vs tors. theta energy: -43.365 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 414 Temperature: 1.200000 Total energy: -706.788030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.788030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.588030 (E_RNA) where: Base-Base interactions energy: -399.466 where: short stacking energy: -153.501 Base-Backbone interact. energy: 5.444 local terms energy: -188.565854 where: bonds (distance) C4'-P energy: -36.067 bonds (distance) P-C4' energy: -44.598 flat angles C4'-P-C4' energy: -33.851 flat angles P-C4'-P energy: -29.311 tors. eta vs tors. theta energy: -44.739 Dist. restrs. and SS energy: -124.200 (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: 9 ===================================== Write number: 414 Temperature: 1.250000 Total energy: -704.844000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.844000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.644000 (E_RNA) where: Base-Base interactions energy: -390.409 where: short stacking energy: -142.465 Base-Backbone interact. energy: 5.307 local terms energy: -195.542252 where: bonds (distance) C4'-P energy: -38.465 bonds (distance) P-C4' energy: -46.551 flat angles C4'-P-C4' energy: -35.437 flat angles P-C4'-P energy: -32.092 tors. eta vs tors. theta energy: -42.996 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 414 Temperature: 1.300000 Total energy: -702.121891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.121891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.921891 (E_RNA) where: Base-Base interactions energy: -386.754 where: short stacking energy: -148.015 Base-Backbone interact. energy: 5.269 local terms energy: -196.436871 where: bonds (distance) C4'-P energy: -40.356 bonds (distance) P-C4' energy: -45.670 flat angles C4'-P-C4' energy: -35.718 flat angles P-C4'-P energy: -33.177 tors. eta vs tors. theta energy: -41.516 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 414 Temperature: 1.350000 Total energy: -709.992070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.992070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.792070 (E_RNA) where: Base-Base interactions energy: -399.169 where: short stacking energy: -144.137 Base-Backbone interact. energy: 5.246 local terms energy: -191.868949 where: bonds (distance) C4'-P energy: -37.040 bonds (distance) P-C4' energy: -47.403 flat angles C4'-P-C4' energy: -34.085 flat angles P-C4'-P energy: -31.481 tors. eta vs tors. theta energy: -41.860 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 415 Temperature: 0.900000 Total energy: -721.828280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.828280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.628280 (E_RNA) where: Base-Base interactions energy: -405.457 where: short stacking energy: -149.869 Base-Backbone interact. energy: 5.323 local terms energy: -197.493659 where: bonds (distance) C4'-P energy: -39.511 bonds (distance) P-C4' energy: -48.182 flat angles C4'-P-C4' energy: -35.417 flat angles P-C4'-P energy: -32.432 tors. eta vs tors. theta energy: -41.951 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 415 Temperature: 0.950000 Total energy: -711.995276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.995276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.795276 (E_RNA) where: Base-Base interactions energy: -396.201 where: short stacking energy: -150.144 Base-Backbone interact. energy: 5.239 local terms energy: -196.833474 where: bonds (distance) C4'-P energy: -39.806 bonds (distance) P-C4' energy: -46.977 flat angles C4'-P-C4' energy: -36.326 flat angles P-C4'-P energy: -33.373 tors. eta vs tors. theta energy: -40.351 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 415 Temperature: 1.000000 Total energy: -722.473813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.473813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.273813 (E_RNA) where: Base-Base interactions energy: -405.865 where: short stacking energy: -150.456 Base-Backbone interact. energy: 5.204 local terms energy: -197.613624 where: bonds (distance) C4'-P energy: -39.495 bonds (distance) P-C4' energy: -47.707 flat angles C4'-P-C4' energy: -35.699 flat angles P-C4'-P energy: -33.762 tors. eta vs tors. theta energy: -40.951 Dist. restrs. and SS energy: -124.200 (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: 1 ===================================== Write number: 415 Temperature: 1.050000 Total energy: -710.363020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.363020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.163020 (E_RNA) where: Base-Base interactions energy: -395.555 where: short stacking energy: -148.365 Base-Backbone interact. energy: 5.278 local terms energy: -195.885485 where: bonds (distance) C4'-P energy: -39.467 bonds (distance) P-C4' energy: -47.170 flat angles C4'-P-C4' energy: -35.093 flat angles P-C4'-P energy: -31.922 tors. eta vs tors. theta energy: -42.234 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 415 Temperature: 1.100000 Total energy: -710.593458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.593458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.393458 (E_RNA) where: Base-Base interactions energy: -395.127 where: short stacking energy: -154.436 Base-Backbone interact. energy: 5.302 local terms energy: -196.568215 where: bonds (distance) C4'-P energy: -39.209 bonds (distance) P-C4' energy: -46.382 flat angles C4'-P-C4' energy: -34.678 flat angles P-C4'-P energy: -32.991 tors. eta vs tors. theta energy: -43.308 Dist. restrs. and SS energy: -124.200 (S_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: 415 Temperature: 1.150000 Total energy: -710.845194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.845194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.645194 (E_RNA) where: Base-Base interactions energy: -394.270 where: short stacking energy: -153.674 Base-Backbone interact. energy: 5.348 local terms energy: -197.723003 where: bonds (distance) C4'-P energy: -39.831 bonds (distance) P-C4' energy: -47.259 flat angles C4'-P-C4' energy: -35.057 flat angles P-C4'-P energy: -32.167 tors. eta vs tors. theta energy: -43.408 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 415 Temperature: 1.200000 Total energy: -701.892961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.892961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.692961 (E_RNA) where: Base-Base interactions energy: -389.028 where: short stacking energy: -142.533 Base-Backbone interact. energy: 4.863 local terms energy: -193.527992 where: bonds (distance) C4'-P energy: -37.915 bonds (distance) P-C4' energy: -44.456 flat angles C4'-P-C4' energy: -35.065 flat angles P-C4'-P energy: -35.012 tors. eta vs tors. theta energy: -41.081 Dist. restrs. and SS energy: -124.200 (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: 4 ===================================== Write number: 415 Temperature: 1.250000 Total energy: -707.268592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.268592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.068592 (E_RNA) where: Base-Base interactions energy: -395.750 where: short stacking energy: -144.575 Base-Backbone interact. energy: 5.286 local terms energy: -192.604996 where: bonds (distance) C4'-P energy: -39.371 bonds (distance) P-C4' energy: -46.977 flat angles C4'-P-C4' energy: -34.237 flat angles P-C4'-P energy: -32.863 tors. eta vs tors. theta energy: -39.157 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 415 Temperature: 1.300000 Total energy: -703.380999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.380999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.180999 (E_RNA) where: Base-Base interactions energy: -391.751 where: short stacking energy: -149.045 Base-Backbone interact. energy: 5.219 local terms energy: -192.649128 where: bonds (distance) C4'-P energy: -38.067 bonds (distance) P-C4' energy: -47.943 flat angles C4'-P-C4' energy: -34.729 flat angles P-C4'-P energy: -30.300 tors. eta vs tors. theta energy: -41.610 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 415 Temperature: 1.350000 Total energy: -692.939857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.939857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.739857 (E_RNA) where: Base-Base interactions energy: -378.886 where: short stacking energy: -140.378 Base-Backbone interact. energy: 4.461 local terms energy: -194.314276 where: bonds (distance) C4'-P energy: -39.690 bonds (distance) P-C4' energy: -47.452 flat angles C4'-P-C4' energy: -35.832 flat angles P-C4'-P energy: -33.643 tors. eta vs tors. theta energy: -37.697 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 416 Temperature: 0.900000 Total energy: -726.047861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.047861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.847861 (E_RNA) where: Base-Base interactions energy: -409.911 where: short stacking energy: -149.639 Base-Backbone interact. energy: 5.368 local terms energy: -197.305244 where: bonds (distance) C4'-P energy: -40.265 bonds (distance) P-C4' energy: -47.682 flat angles C4'-P-C4' energy: -35.260 flat angles P-C4'-P energy: -33.085 tors. eta vs tors. theta energy: -41.012 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 416 Temperature: 0.950000 Total energy: -718.235756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.235756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.035756 (E_RNA) where: Base-Base interactions energy: -402.734 where: short stacking energy: -145.902 Base-Backbone interact. energy: 4.793 local terms energy: -196.094826 where: bonds (distance) C4'-P energy: -40.240 bonds (distance) P-C4' energy: -47.921 flat angles C4'-P-C4' energy: -33.708 flat angles P-C4'-P energy: -32.650 tors. eta vs tors. theta energy: -41.575 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 416 Temperature: 1.000000 Total energy: -724.189903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.189903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.989903 (E_RNA) where: Base-Base interactions energy: -406.126 where: short stacking energy: -150.131 Base-Backbone interact. energy: 5.323 local terms energy: -199.186903 where: bonds (distance) C4'-P energy: -38.749 bonds (distance) P-C4' energy: -47.946 flat angles C4'-P-C4' energy: -36.529 flat angles P-C4'-P energy: -34.242 tors. eta vs tors. theta energy: -41.721 Dist. restrs. and SS energy: -124.200 (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: 1 ===================================== Write number: 416 Temperature: 1.050000 Total energy: -707.172763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.172763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.972763 (E_RNA) where: Base-Base interactions energy: -390.653 where: short stacking energy: -149.123 Base-Backbone interact. energy: 5.300 local terms energy: -197.620427 where: bonds (distance) C4'-P energy: -38.783 bonds (distance) P-C4' energy: -48.176 flat angles C4'-P-C4' energy: -36.089 flat angles P-C4'-P energy: -33.372 tors. eta vs tors. theta energy: -41.200 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 416 Temperature: 1.100000 Total energy: -714.425774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.425774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.225774 (E_RNA) where: Base-Base interactions energy: -396.281 where: short stacking energy: -154.639 Base-Backbone interact. energy: 4.913 local terms energy: -198.858211 where: bonds (distance) C4'-P energy: -39.583 bonds (distance) P-C4' energy: -47.921 flat angles C4'-P-C4' energy: -36.977 flat angles P-C4'-P energy: -32.078 tors. eta vs tors. theta energy: -42.299 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. 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: -711.324714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.324714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.124714 (E_RNA) where: Base-Base interactions energy: -398.278 where: short stacking energy: -152.797 Base-Backbone interact. energy: 5.251 local terms energy: -194.097340 where: bonds (distance) C4'-P energy: -37.302 bonds (distance) P-C4' energy: -47.946 flat angles C4'-P-C4' energy: -36.492 flat angles P-C4'-P energy: -28.961 tors. eta vs tors. theta energy: -43.396 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 416 Temperature: 1.200000 Total energy: -711.183037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.183037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.983037 (E_RNA) where: Base-Base interactions energy: -393.067 where: short stacking energy: -147.232 Base-Backbone interact. energy: 5.174 local terms energy: -199.089103 where: bonds (distance) C4'-P energy: -40.356 bonds (distance) P-C4' energy: -46.809 flat angles C4'-P-C4' energy: -36.490 flat angles P-C4'-P energy: -32.480 tors. eta vs tors. theta energy: -42.955 Dist. restrs. and SS energy: -124.200 (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: 5 ===================================== Write number: 416 Temperature: 1.250000 Total energy: -713.292800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.292800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.092800 (E_RNA) where: Base-Base interactions energy: -397.666 where: short stacking energy: -153.457 Base-Backbone interact. energy: 5.373 local terms energy: -196.800006 where: bonds (distance) C4'-P energy: -37.744 bonds (distance) P-C4' energy: -46.406 flat angles C4'-P-C4' energy: -37.096 flat angles P-C4'-P energy: -34.290 tors. eta vs tors. theta energy: -41.264 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 416 Temperature: 1.300000 Total energy: -707.635926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.635926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.435926 (E_RNA) where: Base-Base interactions energy: -393.913 where: short stacking energy: -144.618 Base-Backbone interact. energy: 5.258 local terms energy: -194.780582 where: bonds (distance) C4'-P energy: -39.947 bonds (distance) P-C4' energy: -47.943 flat angles C4'-P-C4' energy: -33.014 flat angles P-C4'-P energy: -33.244 tors. eta vs tors. theta energy: -40.634 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 416 Temperature: 1.350000 Total energy: -706.646329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.646329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.446329 (E_RNA) where: Base-Base interactions energy: -392.239 where: short stacking energy: -149.294 Base-Backbone interact. energy: 5.236 local terms energy: -195.442734 where: bonds (distance) C4'-P energy: -39.139 bonds (distance) P-C4' energy: -48.179 flat angles C4'-P-C4' energy: -34.153 flat angles P-C4'-P energy: -32.391 tors. eta vs tors. theta energy: -41.580 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 417 Temperature: 0.900000 Total energy: -720.338033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.338033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.138033 (E_RNA) where: Base-Base interactions energy: -402.349 where: short stacking energy: -150.422 Base-Backbone interact. energy: 5.292 local terms energy: -199.081188 where: bonds (distance) C4'-P energy: -40.464 bonds (distance) P-C4' energy: -46.903 flat angles C4'-P-C4' energy: -36.405 flat angles P-C4'-P energy: -33.676 tors. eta vs tors. theta energy: -41.634 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 417 Temperature: 0.950000 Total energy: -722.956047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.956047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.756047 (E_RNA) where: Base-Base interactions energy: -406.710 where: short stacking energy: -150.009 Base-Backbone interact. energy: 5.893 local terms energy: -197.938147 where: bonds (distance) C4'-P energy: -38.920 bonds (distance) P-C4' energy: -47.953 flat angles C4'-P-C4' energy: -36.740 flat angles P-C4'-P energy: -32.239 tors. eta vs tors. theta energy: -42.086 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 417 Temperature: 1.000000 Total energy: -715.158575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.158575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.958575 (E_RNA) where: Base-Base interactions energy: -398.615 where: short stacking energy: -152.822 Base-Backbone interact. energy: 5.466 local terms energy: -197.810137 where: bonds (distance) C4'-P energy: -38.730 bonds (distance) P-C4' energy: -47.925 flat angles C4'-P-C4' energy: -36.305 flat angles P-C4'-P energy: -32.136 tors. eta vs tors. theta energy: -42.715 Dist. restrs. and SS energy: -124.200 (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: 3 ===================================== Write number: 417 Temperature: 1.050000 Total energy: -715.782220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.782220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.582220 (E_RNA) where: Base-Base interactions energy: -400.012 where: short stacking energy: -144.340 Base-Backbone interact. energy: 5.656 local terms energy: -197.226082 where: bonds (distance) C4'-P energy: -38.779 bonds (distance) P-C4' energy: -47.946 flat angles C4'-P-C4' energy: -35.910 flat angles P-C4'-P energy: -34.062 tors. eta vs tors. theta energy: -40.528 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 417 Temperature: 1.100000 Total energy: -713.165715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.165715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.965715 (E_RNA) where: Base-Base interactions energy: -396.233 where: short stacking energy: -153.460 Base-Backbone interact. energy: 5.349 local terms energy: -198.082314 where: bonds (distance) C4'-P energy: -38.544 bonds (distance) P-C4' energy: -47.449 flat angles C4'-P-C4' energy: -36.374 flat angles P-C4'-P energy: -32.316 tors. eta vs tors. theta energy: -43.400 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 417 Temperature: 1.150000 Total energy: -711.398745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.398745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.198745 (E_RNA) where: Base-Base interactions energy: -396.587 where: short stacking energy: -153.236 Base-Backbone interact. energy: 5.148 local terms energy: -195.759916 where: bonds (distance) C4'-P energy: -39.143 bonds (distance) P-C4' energy: -47.403 flat angles C4'-P-C4' energy: -34.667 flat angles P-C4'-P energy: -32.501 tors. eta vs tors. theta energy: -42.045 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 417 Temperature: 1.200000 Total energy: -707.646963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.646963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.446963 (E_RNA) where: Base-Base interactions energy: -397.467 where: short stacking energy: -144.695 Base-Backbone interact. energy: 4.734 local terms energy: -190.714023 where: bonds (distance) C4'-P energy: -39.583 bonds (distance) P-C4' energy: -43.220 flat angles C4'-P-C4' energy: -34.072 flat angles P-C4'-P energy: -33.300 tors. eta vs tors. theta energy: -40.539 Dist. restrs. and SS energy: -124.200 (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: 9 ===================================== Write number: 417 Temperature: 1.250000 Total energy: -707.735380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.735380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.535380 (E_RNA) where: Base-Base interactions energy: -394.186 where: short stacking energy: -149.753 Base-Backbone interact. energy: 5.320 local terms energy: -194.669339 where: bonds (distance) C4'-P energy: -37.131 bonds (distance) P-C4' energy: -47.946 flat angles C4'-P-C4' energy: -34.496 flat angles P-C4'-P energy: -31.720 tors. eta vs tors. theta energy: -43.376 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 417 Temperature: 1.300000 Total energy: -704.052920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.052920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.852920 (E_RNA) where: Base-Base interactions energy: -388.767 where: short stacking energy: -150.474 Base-Backbone interact. energy: 5.453 local terms energy: -196.539405 where: bonds (distance) C4'-P energy: -38.502 bonds (distance) P-C4' energy: -47.452 flat angles C4'-P-C4' energy: -34.828 flat angles P-C4'-P energy: -32.910 tors. eta vs tors. theta energy: -42.847 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 417 Temperature: 1.350000 Total energy: -704.125872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.125872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.925872 (E_RNA) where: Base-Base interactions energy: -389.941 where: short stacking energy: -150.068 Base-Backbone interact. energy: 5.300 local terms energy: -195.284903 where: bonds (distance) C4'-P energy: -39.131 bonds (distance) P-C4' energy: -45.182 flat angles C4'-P-C4' energy: -32.945 flat angles P-C4'-P energy: -34.874 tors. eta vs tors. theta energy: -43.153 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 418 Temperature: 0.900000 Total energy: -724.404680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.404680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.204680 (E_RNA) where: Base-Base interactions energy: -406.357 where: short stacking energy: -149.590 Base-Backbone interact. energy: 4.713 local terms energy: -198.561226 where: bonds (distance) C4'-P energy: -38.969 bonds (distance) P-C4' energy: -47.657 flat angles C4'-P-C4' energy: -36.749 flat angles P-C4'-P energy: -33.932 tors. eta vs tors. theta energy: -41.254 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 418 Temperature: 0.950000 Total energy: -726.098114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.098114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.898114 (E_RNA) where: Base-Base interactions energy: -407.974 where: short stacking energy: -149.993 Base-Backbone interact. energy: 4.059 local terms energy: -197.983456 where: bonds (distance) C4'-P energy: -40.240 bonds (distance) P-C4' energy: -47.710 flat angles C4'-P-C4' energy: -35.551 flat angles P-C4'-P energy: -33.273 tors. eta vs tors. theta energy: -41.209 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 418 Temperature: 1.000000 Total energy: -719.714946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.714946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.514946 (E_RNA) where: Base-Base interactions energy: -403.110 where: short stacking energy: -148.046 Base-Backbone interact. energy: 5.240 local terms energy: -197.645246 where: bonds (distance) C4'-P energy: -39.077 bonds (distance) P-C4' energy: -48.179 flat angles C4'-P-C4' energy: -36.905 flat angles P-C4'-P energy: -33.390 tors. eta vs tors. theta energy: -40.094 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 418 Temperature: 1.050000 Total energy: -714.262888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.262888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.062888 (E_RNA) where: Base-Base interactions energy: -399.119 where: short stacking energy: -147.474 Base-Backbone interact. energy: 5.388 local terms energy: -196.331556 where: bonds (distance) C4'-P energy: -38.925 bonds (distance) P-C4' energy: -47.918 flat angles C4'-P-C4' energy: -36.163 flat angles P-C4'-P energy: -31.922 tors. eta vs tors. theta energy: -41.403 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 418 Temperature: 1.100000 Total energy: -711.476654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.476654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.276654 (E_RNA) where: Base-Base interactions energy: -392.709 where: short stacking energy: -151.946 Base-Backbone interact. energy: 5.313 local terms energy: -199.880791 where: bonds (distance) C4'-P energy: -40.133 bonds (distance) P-C4' energy: -47.449 flat angles C4'-P-C4' energy: -35.916 flat angles P-C4'-P energy: -33.496 tors. eta vs tors. theta energy: -42.888 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 418 Temperature: 1.150000 Total energy: -711.512965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.512965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.312965 (E_RNA) where: Base-Base interactions energy: -393.837 where: short stacking energy: -145.533 Base-Backbone interact. energy: 5.189 local terms energy: -198.664977 where: bonds (distance) C4'-P energy: -39.992 bonds (distance) P-C4' energy: -47.713 flat angles C4'-P-C4' energy: -35.491 flat angles P-C4'-P energy: -35.064 tors. eta vs tors. theta energy: -40.404 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 418 Temperature: 1.200000 Total energy: -709.867087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.867087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.667087 (E_RNA) where: Base-Base interactions energy: -396.625 where: short stacking energy: -152.431 Base-Backbone interact. energy: 5.427 local terms energy: -194.469913 where: bonds (distance) C4'-P energy: -38.017 bonds (distance) P-C4' energy: -46.124 flat angles C4'-P-C4' energy: -34.731 flat angles P-C4'-P energy: -32.539 tors. eta vs tors. theta energy: -43.058 Dist. restrs. and SS energy: -124.200 (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: 6 ===================================== Write number: 418 Temperature: 1.250000 Total energy: -700.871982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.871982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.671982 (E_RNA) where: Base-Base interactions energy: -392.107 where: short stacking energy: -146.190 Base-Backbone interact. energy: 5.468 local terms energy: -190.033012 where: bonds (distance) C4'-P energy: -39.495 bonds (distance) P-C4' energy: -44.783 flat angles C4'-P-C4' energy: -31.485 flat angles P-C4'-P energy: -34.375 tors. eta vs tors. theta energy: -39.896 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 418 Temperature: 1.300000 Total energy: -709.420174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.420174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.220174 (E_RNA) where: Base-Base interactions energy: -394.722 where: short stacking energy: -149.553 Base-Backbone interact. energy: 5.373 local terms energy: -195.870401 where: bonds (distance) C4'-P energy: -40.179 bonds (distance) P-C4' energy: -47.489 flat angles C4'-P-C4' energy: -34.478 flat angles P-C4'-P energy: -32.560 tors. eta vs tors. theta energy: -41.165 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 418 Temperature: 1.350000 Total energy: -700.508112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.508112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.308112 (E_RNA) where: Base-Base interactions energy: -388.200 where: short stacking energy: -148.009 Base-Backbone interact. energy: 5.362 local terms energy: -193.469346 where: bonds (distance) C4'-P energy: -36.432 bonds (distance) P-C4' energy: -47.002 flat angles C4'-P-C4' energy: -35.135 flat angles P-C4'-P energy: -34.646 tors. eta vs tors. theta energy: -40.253 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 419 Temperature: 0.900000 Total energy: -725.915468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.915468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.715468 (E_RNA) where: Base-Base interactions energy: -405.751 where: short stacking energy: -149.153 Base-Backbone interact. energy: 5.055 local terms energy: -201.019156 where: bonds (distance) C4'-P energy: -40.356 bonds (distance) P-C4' energy: -47.496 flat angles C4'-P-C4' energy: -36.303 flat angles P-C4'-P energy: -34.648 tors. eta vs tors. theta energy: -42.216 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 419 Temperature: 0.950000 Total energy: -724.037149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.037149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.837149 (E_RNA) where: Base-Base interactions energy: -407.055 where: short stacking energy: -148.985 Base-Backbone interact. energy: 5.255 local terms energy: -198.037083 where: bonds (distance) C4'-P energy: -39.214 bonds (distance) P-C4' energy: -47.946 flat angles C4'-P-C4' energy: -36.547 flat angles P-C4'-P energy: -32.764 tors. eta vs tors. theta energy: -41.566 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 419 Temperature: 1.000000 Total energy: -720.410901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.410901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.210901 (E_RNA) where: Base-Base interactions energy: -403.946 where: short stacking energy: -148.538 Base-Backbone interact. energy: 5.302 local terms energy: -197.567291 where: bonds (distance) C4'-P energy: -39.760 bonds (distance) P-C4' energy: -47.449 flat angles C4'-P-C4' energy: -36.269 flat angles P-C4'-P energy: -31.692 tors. eta vs tors. theta energy: -42.397 Dist. restrs. and SS energy: -124.200 (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: 4 ===================================== Write number: 419 Temperature: 1.050000 Total energy: -713.029606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.029606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.829606 (E_RNA) where: Base-Base interactions energy: -395.510 where: short stacking energy: -148.084 Base-Backbone interact. energy: 4.898 local terms energy: -198.217226 where: bonds (distance) C4'-P energy: -38.092 bonds (distance) P-C4' energy: -47.713 flat angles C4'-P-C4' energy: -36.283 flat angles P-C4'-P energy: -32.798 tors. eta vs tors. theta energy: -43.331 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 419 Temperature: 1.100000 Total energy: -710.059340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.059340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.859340 (E_RNA) where: Base-Base interactions energy: -393.197 where: short stacking energy: -149.589 Base-Backbone interact. energy: 5.453 local terms energy: -198.115675 where: bonds (distance) C4'-P energy: -39.834 bonds (distance) P-C4' energy: -45.477 flat angles C4'-P-C4' energy: -35.377 flat angles P-C4'-P energy: -33.599 tors. eta vs tors. theta energy: -43.828 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 419 Temperature: 1.150000 Total energy: -708.286883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.286883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.086883 (E_RNA) where: Base-Base interactions energy: -395.226 where: short stacking energy: -150.316 Base-Backbone interact. energy: 5.447 local terms energy: -194.307857 where: bonds (distance) C4'-P energy: -37.805 bonds (distance) P-C4' energy: -46.639 flat angles C4'-P-C4' energy: -36.514 flat angles P-C4'-P energy: -31.952 tors. eta vs tors. theta energy: -41.398 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 419 Temperature: 1.200000 Total energy: -709.100676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.100676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.900676 (E_RNA) where: Base-Base interactions energy: -392.067 where: short stacking energy: -149.231 Base-Backbone interact. energy: 5.283 local terms energy: -198.116657 where: bonds (distance) C4'-P energy: -39.645 bonds (distance) P-C4' energy: -47.660 flat angles C4'-P-C4' energy: -36.579 flat angles P-C4'-P energy: -32.902 tors. eta vs tors. theta energy: -41.330 Dist. restrs. and SS energy: -124.200 (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: 10 ===================================== Write number: 419 Temperature: 1.250000 Total energy: -705.362370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.362370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.162370 (E_RNA) where: Base-Base interactions energy: -391.302 where: short stacking energy: -145.941 Base-Backbone interact. energy: 4.940 local terms energy: -194.800635 where: bonds (distance) C4'-P energy: -36.581 bonds (distance) P-C4' energy: -47.689 flat angles C4'-P-C4' energy: -36.194 flat angles P-C4'-P energy: -32.374 tors. eta vs tors. theta energy: -41.963 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 419 Temperature: 1.300000 Total energy: -698.489339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.489339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.289339 (E_RNA) where: Base-Base interactions energy: -390.166 where: short stacking energy: -148.187 Base-Backbone interact. energy: 5.378 local terms energy: -189.500686 where: bonds (distance) C4'-P energy: -36.999 bonds (distance) P-C4' energy: -46.636 flat angles C4'-P-C4' energy: -36.560 flat angles P-C4'-P energy: -31.239 tors. eta vs tors. theta energy: -38.067 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 419 Temperature: 1.350000 Total energy: -689.822800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.822800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.622800 (E_RNA) where: Base-Base interactions energy: -380.348 where: short stacking energy: -140.135 Base-Backbone interact. energy: 5.309 local terms energy: -190.584458 where: bonds (distance) C4'-P energy: -40.224 bonds (distance) P-C4' energy: -48.182 flat angles C4'-P-C4' energy: -35.581 flat angles P-C4'-P energy: -30.809 tors. eta vs tors. theta energy: -35.788 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 420 Temperature: 0.900000 Total energy: -722.883032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.883032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.683032 (E_RNA) where: Base-Base interactions energy: -406.297 where: short stacking energy: -147.824 Base-Backbone interact. energy: 5.114 local terms energy: -197.500286 where: bonds (distance) C4'-P energy: -39.893 bonds (distance) P-C4' energy: -47.918 flat angles C4'-P-C4' energy: -35.343 flat angles P-C4'-P energy: -32.758 tors. eta vs tors. theta energy: -41.588 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 420 Temperature: 0.950000 Total energy: -723.186131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.186131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.986131 (E_RNA) where: Base-Base interactions energy: -407.137 where: short stacking energy: -149.424 Base-Backbone interact. energy: 5.251 local terms energy: -197.099770 where: bonds (distance) C4'-P energy: -40.124 bonds (distance) P-C4' energy: -46.765 flat angles C4'-P-C4' energy: -34.525 flat angles P-C4'-P energy: -34.327 tors. eta vs tors. theta energy: -41.358 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 420 Temperature: 1.000000 Total energy: -722.095600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.095600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.895600 (E_RNA) where: Base-Base interactions energy: -405.373 where: short stacking energy: -149.595 Base-Backbone interact. energy: 5.345 local terms energy: -197.867994 where: bonds (distance) C4'-P energy: -39.868 bonds (distance) P-C4' energy: -46.670 flat angles C4'-P-C4' energy: -35.491 flat angles P-C4'-P energy: -33.875 tors. eta vs tors. theta energy: -41.963 Dist. restrs. and SS energy: -124.200 (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: 4 ===================================== Write number: 420 Temperature: 1.050000 Total energy: -714.061502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.061502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.861502 (E_RNA) where: Base-Base interactions energy: -395.730 where: short stacking energy: -142.598 Base-Backbone interact. energy: 5.884 local terms energy: -200.015806 where: bonds (distance) C4'-P energy: -39.645 bonds (distance) P-C4' energy: -47.939 flat angles C4'-P-C4' energy: -35.706 flat angles P-C4'-P energy: -32.441 tors. eta vs tors. theta energy: -44.284 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 420 Temperature: 1.100000 Total energy: -707.956699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.956699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.756699 (E_RNA) where: Base-Base interactions energy: -392.670 where: short stacking energy: -151.126 Base-Backbone interact. energy: 5.300 local terms energy: -196.386579 where: bonds (distance) C4'-P energy: -40.170 bonds (distance) P-C4' energy: -47.167 flat angles C4'-P-C4' energy: -36.020 flat angles P-C4'-P energy: -32.693 tors. eta vs tors. theta energy: -40.335 Dist. restrs. and SS energy: -124.200 (S_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: 420 Temperature: 1.150000 Total energy: -713.463154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.463154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.263154 (E_RNA) where: Base-Base interactions energy: -397.239 where: short stacking energy: -154.187 Base-Backbone interact. energy: 5.252 local terms energy: -197.276360 where: bonds (distance) C4'-P energy: -39.271 bonds (distance) P-C4' energy: -47.492 flat angles C4'-P-C4' energy: -35.598 flat angles P-C4'-P energy: -32.284 tors. eta vs tors. theta energy: -42.631 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 420 Temperature: 1.200000 Total energy: -703.774210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.774210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.574210 (E_RNA) where: Base-Base interactions energy: -387.081 where: short stacking energy: -144.023 Base-Backbone interact. energy: 5.697 local terms energy: -198.190815 where: bonds (distance) C4'-P energy: -40.232 bonds (distance) P-C4' energy: -47.921 flat angles C4'-P-C4' energy: -35.741 flat angles P-C4'-P energy: -35.122 tors. eta vs tors. theta energy: -39.174 Dist. restrs. and SS energy: -124.200 (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: 9 ===================================== Write number: 420 Temperature: 1.250000 Total energy: -708.621678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.621678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.421678 (E_RNA) where: Base-Base interactions energy: -393.217 where: short stacking energy: -153.741 Base-Backbone interact. energy: 5.404 local terms energy: -196.608515 where: bonds (distance) C4'-P energy: -39.876 bonds (distance) P-C4' energy: -45.673 flat angles C4'-P-C4' energy: -33.772 flat angles P-C4'-P energy: -34.504 tors. eta vs tors. theta energy: -42.783 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 420 Temperature: 1.300000 Total energy: -701.518745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.518745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.318745 (E_RNA) where: Base-Base interactions energy: -387.135 where: short stacking energy: -151.069 Base-Backbone interact. energy: 5.375 local terms energy: -195.558932 where: bonds (distance) C4'-P energy: -40.348 bonds (distance) P-C4' energy: -45.241 flat angles C4'-P-C4' energy: -36.533 flat angles P-C4'-P energy: -29.190 tors. eta vs tors. theta energy: -44.247 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 420 Temperature: 1.350000 Total energy: -707.699266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.699266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.499266 (E_RNA) where: Base-Base interactions energy: -392.080 where: short stacking energy: -154.108 Base-Backbone interact. energy: 5.271 local terms energy: -196.689601 where: bonds (distance) C4'-P energy: -40.249 bonds (distance) P-C4' energy: -46.618 flat angles C4'-P-C4' energy: -33.836 flat angles P-C4'-P energy: -32.969 tors. eta vs tors. theta energy: -43.018 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 421 Temperature: 0.900000 Total energy: -720.382489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.382489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.182489 (E_RNA) where: Base-Base interactions energy: -403.870 where: short stacking energy: -148.705 Base-Backbone interact. energy: 5.315 local terms energy: -197.626742 where: bonds (distance) C4'-P energy: -39.611 bonds (distance) P-C4' energy: -47.685 flat angles C4'-P-C4' energy: -36.052 flat angles P-C4'-P energy: -33.568 tors. eta vs tors. theta energy: -40.712 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 421 Temperature: 0.950000 Total energy: -724.428803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.428803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.228803 (E_RNA) where: Base-Base interactions energy: -410.233 where: short stacking energy: -148.582 Base-Backbone interact. energy: 5.673 local terms energy: -195.669330 where: bonds (distance) C4'-P energy: -40.464 bonds (distance) P-C4' energy: -47.400 flat angles C4'-P-C4' energy: -33.362 flat angles P-C4'-P energy: -33.104 tors. eta vs tors. theta energy: -41.339 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 421 Temperature: 1.000000 Total energy: -719.675700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.675700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.475700 (E_RNA) where: Base-Base interactions energy: -402.041 where: short stacking energy: -147.254 Base-Backbone interact. energy: 5.278 local terms energy: -198.712972 where: bonds (distance) C4'-P energy: -39.343 bonds (distance) P-C4' energy: -47.915 flat angles C4'-P-C4' energy: -36.159 flat angles P-C4'-P energy: -33.462 tors. eta vs tors. theta energy: -41.835 Dist. restrs. and SS energy: -124.200 (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: 1 ===================================== Write number: 421 Temperature: 1.050000 Total energy: -702.288649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.288649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.088649 (E_RNA) where: Base-Base interactions energy: -387.770 where: short stacking energy: -143.430 Base-Backbone interact. energy: 5.320 local terms energy: -195.638124 where: bonds (distance) C4'-P energy: -37.745 bonds (distance) P-C4' energy: -48.176 flat angles C4'-P-C4' energy: -34.294 flat angles P-C4'-P energy: -32.473 tors. eta vs tors. theta energy: -42.950 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 421 Temperature: 1.100000 Total energy: -711.777613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.777613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.577613 (E_RNA) where: Base-Base interactions energy: -395.134 where: short stacking energy: -149.584 Base-Backbone interact. energy: 4.993 local terms energy: -197.436727 where: bonds (distance) C4'-P energy: -37.691 bonds (distance) P-C4' energy: -47.943 flat angles C4'-P-C4' energy: -35.493 flat angles P-C4'-P energy: -32.574 tors. eta vs tors. theta energy: -43.735 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 421 Temperature: 1.150000 Total energy: -708.117672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.117672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.917672 (E_RNA) where: Base-Base interactions energy: -393.412 where: short stacking energy: -152.754 Base-Backbone interact. energy: 5.321 local terms energy: -195.826765 where: bonds (distance) C4'-P energy: -38.428 bonds (distance) P-C4' energy: -46.611 flat angles C4'-P-C4' energy: -33.845 flat angles P-C4'-P energy: -34.381 tors. eta vs tors. theta energy: -42.562 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 421 Temperature: 1.200000 Total energy: -692.638483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.638483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.438483 (E_RNA) where: Base-Base interactions energy: -380.882 where: short stacking energy: -144.748 Base-Backbone interact. energy: 5.403 local terms energy: -192.959411 where: bonds (distance) C4'-P energy: -39.193 bonds (distance) P-C4' energy: -48.172 flat angles C4'-P-C4' energy: -35.654 flat angles P-C4'-P energy: -31.045 tors. eta vs tors. theta energy: -38.895 Dist. restrs. and SS energy: -124.200 (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: 6 ===================================== Write number: 421 Temperature: 1.250000 Total energy: -703.799652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.799652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.599652 (E_RNA) where: Base-Base interactions energy: -389.449 where: short stacking energy: -151.124 Base-Backbone interact. energy: 5.396 local terms energy: -195.547325 where: bonds (distance) C4'-P energy: -37.061 bonds (distance) P-C4' energy: -47.241 flat angles C4'-P-C4' energy: -36.939 flat angles P-C4'-P energy: -31.517 tors. eta vs tors. theta energy: -42.789 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 421 Temperature: 1.300000 Total energy: -698.523178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.523178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.323178 (E_RNA) where: Base-Base interactions energy: -385.918 where: short stacking energy: -150.058 Base-Backbone interact. energy: 5.347 local terms energy: -193.752300 where: bonds (distance) C4'-P energy: -36.920 bonds (distance) P-C4' energy: -47.918 flat angles C4'-P-C4' energy: -34.857 flat angles P-C4'-P energy: -30.563 tors. eta vs tors. theta energy: -43.494 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 421 Temperature: 1.350000 Total energy: -706.053706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.053706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.853706 (E_RNA) where: Base-Base interactions energy: -389.338 where: short stacking energy: -143.775 Base-Backbone interact. energy: 5.255 local terms energy: -197.770615 where: bonds (distance) C4'-P energy: -40.100 bonds (distance) P-C4' energy: -48.172 flat angles C4'-P-C4' energy: -35.371 flat angles P-C4'-P energy: -33.325 tors. eta vs tors. theta energy: -40.803 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 422 Temperature: 0.900000 Total energy: -725.433104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.433104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.233104 (E_RNA) where: Base-Base interactions energy: -408.116 where: short stacking energy: -150.175 Base-Backbone interact. energy: 4.430 local terms energy: -197.546299 where: bonds (distance) C4'-P energy: -40.365 bonds (distance) P-C4' energy: -46.643 flat angles C4'-P-C4' energy: -35.772 flat angles P-C4'-P energy: -34.376 tors. eta vs tors. theta energy: -40.391 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 422 Temperature: 0.950000 Total energy: -714.770691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.770691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.570691 (E_RNA) where: Base-Base interactions energy: -397.954 where: short stacking energy: -154.959 Base-Backbone interact. energy: 5.361 local terms energy: -197.978082 where: bonds (distance) C4'-P energy: -37.773 bonds (distance) P-C4' energy: -47.946 flat angles C4'-P-C4' energy: -37.128 flat angles P-C4'-P energy: -32.787 tors. eta vs tors. theta energy: -42.344 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 422 Temperature: 1.000000 Total energy: -709.383006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.383006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.183006 (E_RNA) where: Base-Base interactions energy: -401.291 where: short stacking energy: -148.483 Base-Backbone interact. energy: 5.437 local terms energy: -189.329157 where: bonds (distance) C4'-P energy: -37.463 bonds (distance) P-C4' energy: -46.618 flat angles C4'-P-C4' energy: -36.160 flat angles P-C4'-P energy: -29.098 tors. eta vs tors. theta energy: -39.991 Dist. restrs. and SS energy: -124.200 (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: 422 Temperature: 1.050000 Total energy: -711.577167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.577167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.377167 (E_RNA) where: Base-Base interactions energy: -394.679 where: short stacking energy: -154.415 Base-Backbone interact. energy: 5.349 local terms energy: -198.046195 where: bonds (distance) C4'-P energy: -39.574 bonds (distance) P-C4' energy: -47.424 flat angles C4'-P-C4' energy: -35.028 flat angles P-C4'-P energy: -34.723 tors. eta vs tors. theta energy: -41.297 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 422 Temperature: 1.100000 Total energy: -712.369468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.369468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.169468 (E_RNA) where: Base-Base interactions energy: -396.371 where: short stacking energy: -148.547 Base-Backbone interact. energy: 5.435 local terms energy: -197.233931 where: bonds (distance) C4'-P energy: -40.124 bonds (distance) P-C4' energy: -47.496 flat angles C4'-P-C4' energy: -34.180 flat angles P-C4'-P energy: -32.299 tors. eta vs tors. theta energy: -43.136 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 422 Temperature: 1.150000 Total energy: -705.701282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.701282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.501282 (E_RNA) where: Base-Base interactions energy: -396.399 where: short stacking energy: -142.808 Base-Backbone interact. energy: 5.687 local terms energy: -190.789986 where: bonds (distance) C4'-P energy: -39.297 bonds (distance) P-C4' energy: -43.857 flat angles C4'-P-C4' energy: -32.623 flat angles P-C4'-P energy: -34.397 tors. eta vs tors. theta energy: -40.616 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 422 Temperature: 1.200000 Total energy: -709.444552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.444552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.244552 (E_RNA) where: Base-Base interactions energy: -393.127 where: short stacking energy: -151.397 Base-Backbone interact. energy: 5.322 local terms energy: -197.439804 where: bonds (distance) C4'-P energy: -40.340 bonds (distance) P-C4' energy: -47.399 flat angles C4'-P-C4' energy: -34.380 flat angles P-C4'-P energy: -32.416 tors. eta vs tors. theta energy: -42.905 Dist. restrs. and SS energy: -124.200 (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: 2 ===================================== Write number: 422 Temperature: 1.250000 Total energy: -688.189445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.189445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.989445 (E_RNA) where: Base-Base interactions energy: -377.194 where: short stacking energy: -138.211 Base-Backbone interact. energy: 5.330 local terms energy: -192.125686 where: bonds (distance) C4'-P energy: -40.232 bonds (distance) P-C4' energy: -47.235 flat angles C4'-P-C4' energy: -34.225 flat angles P-C4'-P energy: -33.592 tors. eta vs tors. theta energy: -36.842 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 422 Temperature: 1.300000 Total energy: -698.036763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.036763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.836763 (E_RNA) where: Base-Base interactions energy: -384.827 where: short stacking energy: -140.992 Base-Backbone interact. energy: 5.350 local terms energy: -194.360423 where: bonds (distance) C4'-P energy: -40.170 bonds (distance) P-C4' energy: -47.449 flat angles C4'-P-C4' energy: -33.735 flat angles P-C4'-P energy: -34.853 tors. eta vs tors. theta energy: -38.153 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 422 Temperature: 1.350000 Total energy: -701.413166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.413166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.213166 (E_RNA) where: Base-Base interactions energy: -389.563 where: short stacking energy: -144.477 Base-Backbone interact. energy: 5.638 local terms energy: -193.288776 where: bonds (distance) C4'-P energy: -36.436 bonds (distance) P-C4' energy: -47.241 flat angles C4'-P-C4' energy: -36.144 flat angles P-C4'-P energy: -33.702 tors. eta vs tors. theta energy: -39.766 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 423 Temperature: 0.900000 Total energy: -722.521933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.521933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.321933 (E_RNA) where: Base-Base interactions energy: -406.403 where: short stacking energy: -147.636 Base-Backbone interact. energy: 5.126 local terms energy: -197.044957 where: bonds (distance) C4'-P energy: -39.806 bonds (distance) P-C4' energy: -47.263 flat angles C4'-P-C4' energy: -35.469 flat angles P-C4'-P energy: -33.308 tors. eta vs tors. theta energy: -41.199 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 423 Temperature: 0.950000 Total energy: -716.631053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.631053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.431053 (E_RNA) where: Base-Base interactions energy: -400.855 where: short stacking energy: -156.821 Base-Backbone interact. energy: 5.454 local terms energy: -197.029847 where: bonds (distance) C4'-P energy: -39.591 bonds (distance) P-C4' energy: -47.915 flat angles C4'-P-C4' energy: -34.603 flat angles P-C4'-P energy: -32.783 tors. eta vs tors. theta energy: -42.138 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 423 Temperature: 1.000000 Total energy: -713.706179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.706179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.506179 (E_RNA) where: Base-Base interactions energy: -396.938 where: short stacking energy: -152.395 Base-Backbone interact. energy: 4.550 local terms energy: -197.118269 where: bonds (distance) C4'-P energy: -40.063 bonds (distance) P-C4' energy: -46.318 flat angles C4'-P-C4' energy: -34.638 flat angles P-C4'-P energy: -33.942 tors. eta vs tors. theta energy: -42.157 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 423 Temperature: 1.050000 Total energy: -713.189326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.189326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.989326 (E_RNA) where: Base-Base interactions energy: -394.871 where: short stacking energy: -149.044 Base-Backbone interact. energy: 5.309 local terms energy: -199.427758 where: bonds (distance) C4'-P energy: -39.619 bonds (distance) P-C4' energy: -48.179 flat angles C4'-P-C4' energy: -35.897 flat angles P-C4'-P energy: -34.079 tors. eta vs tors. theta energy: -41.653 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 423 Temperature: 1.100000 Total energy: -710.140741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.140741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.940741 (E_RNA) where: Base-Base interactions energy: -390.501 where: short stacking energy: -148.679 Base-Backbone interact. energy: 4.588 local terms energy: -200.028192 where: bonds (distance) C4'-P energy: -38.374 bonds (distance) P-C4' energy: -47.939 flat angles C4'-P-C4' energy: -36.015 flat angles P-C4'-P energy: -35.055 tors. eta vs tors. theta energy: -42.645 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 423 Temperature: 1.150000 Total energy: -709.395074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.395074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.195074 (E_RNA) where: Base-Base interactions energy: -393.871 where: short stacking energy: -152.826 Base-Backbone interact. energy: 5.424 local terms energy: -196.748310 where: bonds (distance) C4'-P energy: -38.498 bonds (distance) P-C4' energy: -48.172 flat angles C4'-P-C4' energy: -35.809 flat angles P-C4'-P energy: -31.053 tors. eta vs tors. theta energy: -43.216 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 423 Temperature: 1.200000 Total energy: -710.484510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.484510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.284510 (E_RNA) where: Base-Base interactions energy: -401.597 where: short stacking energy: -147.959 Base-Backbone interact. energy: 5.566 local terms energy: -190.254013 where: bonds (distance) C4'-P energy: -39.139 bonds (distance) P-C4' energy: -46.928 flat angles C4'-P-C4' energy: -33.463 flat angles P-C4'-P energy: -33.112 tors. eta vs tors. theta energy: -37.612 Dist. restrs. and SS energy: -124.200 (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: 9 ===================================== Write number: 423 Temperature: 1.250000 Total energy: -712.008803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.008803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.808803 (E_RNA) where: Base-Base interactions energy: -394.423 where: short stacking energy: -151.284 Base-Backbone interact. energy: 4.735 local terms energy: -198.121151 where: bonds (distance) C4'-P energy: -38.349 bonds (distance) P-C4' energy: -47.164 flat angles C4'-P-C4' energy: -36.167 flat angles P-C4'-P energy: -33.748 tors. eta vs tors. theta energy: -42.693 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 423 Temperature: 1.300000 Total energy: -707.505098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.505098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.305098 (E_RNA) where: Base-Base interactions energy: -393.178 where: short stacking energy: -153.274 Base-Backbone interact. energy: 4.037 local terms energy: -194.164228 where: bonds (distance) C4'-P energy: -38.333 bonds (distance) P-C4' energy: -46.973 flat angles C4'-P-C4' energy: -34.173 flat angles P-C4'-P energy: -31.888 tors. eta vs tors. theta energy: -42.797 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 423 Temperature: 1.350000 Total energy: -704.280061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.280061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.080061 (E_RNA) where: Base-Base interactions energy: -390.024 where: short stacking energy: -148.669 Base-Backbone interact. energy: 5.368 local terms energy: -195.424037 where: bonds (distance) C4'-P energy: -39.255 bonds (distance) P-C4' energy: -44.170 flat angles C4'-P-C4' energy: -35.860 flat angles P-C4'-P energy: -32.989 tors. eta vs tors. theta energy: -43.150 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 424 Temperature: 0.900000 Total energy: -722.162462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.162462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.962462 (E_RNA) where: Base-Base interactions energy: -407.464 where: short stacking energy: -150.440 Base-Backbone interact. energy: 5.316 local terms energy: -195.814396 where: bonds (distance) C4'-P energy: -38.974 bonds (distance) P-C4' energy: -47.660 flat angles C4'-P-C4' energy: -36.019 flat angles P-C4'-P energy: -31.906 tors. eta vs tors. theta energy: -41.256 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 424 Temperature: 0.950000 Total energy: -717.026724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.026724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.826724 (E_RNA) where: Base-Base interactions energy: -401.517 where: short stacking energy: -148.190 Base-Backbone interact. energy: 5.141 local terms energy: -196.451263 where: bonds (distance) C4'-P energy: -38.957 bonds (distance) P-C4' energy: -47.939 flat angles C4'-P-C4' energy: -36.130 flat angles P-C4'-P energy: -31.889 tors. eta vs tors. theta energy: -41.535 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 424 Temperature: 1.000000 Total energy: -712.811870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.811870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.611870 (E_RNA) where: Base-Base interactions energy: -397.587 where: short stacking energy: -153.531 Base-Backbone interact. energy: 6.296 local terms energy: -197.320883 where: bonds (distance) C4'-P energy: -39.947 bonds (distance) P-C4' energy: -46.673 flat angles C4'-P-C4' energy: -36.879 flat angles P-C4'-P energy: -33.106 tors. eta vs tors. theta energy: -40.715 Dist. restrs. and SS energy: -124.200 (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: 1 ===================================== Write number: 424 Temperature: 1.050000 Total energy: -711.543146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.543146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.343146 (E_RNA) where: Base-Base interactions energy: -395.474 where: short stacking energy: -151.218 Base-Backbone interact. energy: 5.177 local terms energy: -197.046181 where: bonds (distance) C4'-P energy: -38.510 bonds (distance) P-C4' energy: -47.139 flat angles C4'-P-C4' energy: -36.368 flat angles P-C4'-P energy: -33.527 tors. eta vs tors. theta energy: -41.502 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 424 Temperature: 1.100000 Total energy: -713.803702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.803702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.603702 (E_RNA) where: Base-Base interactions energy: -397.510 where: short stacking energy: -153.225 Base-Backbone interact. energy: 5.394 local terms energy: -197.487988 where: bonds (distance) C4'-P energy: -37.728 bonds (distance) P-C4' energy: -47.946 flat angles C4'-P-C4' energy: -36.413 flat angles P-C4'-P energy: -31.892 tors. eta vs tors. theta energy: -43.510 Dist. restrs. and SS energy: -124.200 (S_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: 424 Temperature: 1.150000 Total energy: -712.109357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.109357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.909357 (E_RNA) where: Base-Base interactions energy: -398.886 where: short stacking energy: -148.156 Base-Backbone interact. energy: 5.377 local terms energy: -194.400322 where: bonds (distance) C4'-P energy: -39.541 bonds (distance) P-C4' energy: -47.943 flat angles C4'-P-C4' energy: -32.720 flat angles P-C4'-P energy: -33.898 tors. eta vs tors. theta energy: -40.299 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 424 Temperature: 1.200000 Total energy: -705.899049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.899049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.699049 (E_RNA) where: Base-Base interactions energy: -392.243 where: short stacking energy: -147.721 Base-Backbone interact. energy: 5.298 local terms energy: -194.754165 where: bonds (distance) C4'-P energy: -39.611 bonds (distance) P-C4' energy: -47.496 flat angles C4'-P-C4' energy: -34.491 flat angles P-C4'-P energy: -32.684 tors. eta vs tors. theta energy: -40.473 Dist. restrs. and SS energy: -124.200 (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: 4 ===================================== Write number: 424 Temperature: 1.250000 Total energy: -700.823036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.823036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.623036 (E_RNA) where: Base-Base interactions energy: -391.128 where: short stacking energy: -139.198 Base-Backbone interact. energy: 5.188 local terms energy: -190.682856 where: bonds (distance) C4'-P energy: -40.133 bonds (distance) P-C4' energy: -46.344 flat angles C4'-P-C4' energy: -35.319 flat angles P-C4'-P energy: -29.859 tors. eta vs tors. theta energy: -39.028 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 424 Temperature: 1.300000 Total energy: -699.779172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.779172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.579172 (E_RNA) where: Base-Base interactions energy: -387.694 where: short stacking energy: -149.875 Base-Backbone interact. energy: 5.325 local terms energy: -193.210362 where: bonds (distance) C4'-P energy: -39.591 bonds (distance) P-C4' energy: -47.946 flat angles C4'-P-C4' energy: -35.687 flat angles P-C4'-P energy: -29.766 tors. eta vs tors. theta energy: -40.220 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 424 Temperature: 1.350000 Total energy: -703.189924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.189924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.989924 (E_RNA) where: Base-Base interactions energy: -387.400 where: short stacking energy: -151.174 Base-Backbone interact. energy: 6.626 local terms energy: -198.216093 where: bonds (distance) C4'-P energy: -37.899 bonds (distance) P-C4' energy: -47.689 flat angles C4'-P-C4' energy: -37.128 flat angles P-C4'-P energy: -33.654 tors. eta vs tors. theta energy: -41.847 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 425 Temperature: 0.900000 Total energy: -720.280632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.280632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.080632 (E_RNA) where: Base-Base interactions energy: -404.328 where: short stacking energy: -148.544 Base-Backbone interact. energy: 5.791 local terms energy: -197.544097 where: bonds (distance) C4'-P energy: -40.356 bonds (distance) P-C4' energy: -47.918 flat angles C4'-P-C4' energy: -33.491 flat angles P-C4'-P energy: -34.921 tors. eta vs tors. theta energy: -40.858 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 425 Temperature: 0.950000 Total energy: -717.229017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.229017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.029017 (E_RNA) where: Base-Base interactions energy: -396.357 where: short stacking energy: -156.211 Base-Backbone interact. energy: 3.626 local terms energy: -200.298200 where: bonds (distance) C4'-P energy: -39.831 bonds (distance) P-C4' energy: -47.393 flat angles C4'-P-C4' energy: -35.776 flat angles P-C4'-P energy: -34.533 tors. eta vs tors. theta energy: -42.765 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 425 Temperature: 1.000000 Total energy: -715.020046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.020046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.820046 (E_RNA) where: Base-Base interactions energy: -397.531 where: short stacking energy: -154.552 Base-Backbone interact. energy: 5.358 local terms energy: -198.647329 where: bonds (distance) C4'-P energy: -39.520 bonds (distance) P-C4' energy: -47.946 flat angles C4'-P-C4' energy: -36.279 flat angles P-C4'-P energy: -32.037 tors. eta vs tors. theta energy: -42.866 Dist. restrs. and SS energy: -124.200 (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: 6 ===================================== Write number: 425 Temperature: 1.050000 Total energy: -721.056344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.056344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.856344 (E_RNA) where: Base-Base interactions energy: -403.303 where: short stacking energy: -150.747 Base-Backbone interact. energy: 5.190 local terms energy: -198.743784 where: bonds (distance) C4'-P energy: -39.760 bonds (distance) P-C4' energy: -48.179 flat angles C4'-P-C4' energy: -34.792 flat angles P-C4'-P energy: -32.751 tors. eta vs tors. theta energy: -43.261 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 425 Temperature: 1.100000 Total energy: -712.391014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.391014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.191014 (E_RNA) where: Base-Base interactions energy: -396.791 where: short stacking energy: -152.321 Base-Backbone interact. energy: 5.310 local terms energy: -196.710175 where: bonds (distance) C4'-P energy: -38.924 bonds (distance) P-C4' energy: -45.894 flat angles C4'-P-C4' energy: -35.954 flat angles P-C4'-P energy: -32.422 tors. eta vs tors. theta energy: -43.516 Dist. restrs. and SS energy: -124.200 (S_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: 425 Temperature: 1.150000 Total energy: -708.897183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.897183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.697183 (E_RNA) where: Base-Base interactions energy: -392.141 where: short stacking energy: -150.980 Base-Backbone interact. energy: 5.299 local terms energy: -197.854605 where: bonds (distance) C4'-P energy: -38.323 bonds (distance) P-C4' energy: -47.428 flat angles C4'-P-C4' energy: -36.371 flat angles P-C4'-P energy: -32.140 tors. eta vs tors. theta energy: -43.593 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 425 Temperature: 1.200000 Total energy: -707.537289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.537289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.337289 (E_RNA) where: Base-Base interactions energy: -396.281 where: short stacking energy: -149.537 Base-Backbone interact. energy: 5.310 local terms energy: -192.366875 where: bonds (distance) C4'-P energy: -37.541 bonds (distance) P-C4' energy: -46.140 flat angles C4'-P-C4' energy: -33.083 flat angles P-C4'-P energy: -33.662 tors. eta vs tors. theta energy: -41.941 Dist. restrs. and SS energy: -124.200 (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: 5 ===================================== Write number: 425 Temperature: 1.250000 Total energy: -707.792700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.792700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.592700 (E_RNA) where: Base-Base interactions energy: -393.950 where: short stacking energy: -147.887 Base-Backbone interact. energy: 5.434 local terms energy: -195.076497 where: bonds (distance) C4'-P energy: -38.369 bonds (distance) P-C4' energy: -46.160 flat angles C4'-P-C4' energy: -33.962 flat angles P-C4'-P energy: -32.930 tors. eta vs tors. theta energy: -43.654 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 425 Temperature: 1.300000 Total energy: -706.497155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.497155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.297155 (E_RNA) where: Base-Base interactions energy: -399.974 where: short stacking energy: -141.708 Base-Backbone interact. energy: 5.362 local terms energy: -187.685563 where: bonds (distance) C4'-P energy: -39.653 bonds (distance) P-C4' energy: -47.424 flat angles C4'-P-C4' energy: -33.955 flat angles P-C4'-P energy: -27.797 tors. eta vs tors. theta energy: -38.856 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 425 Temperature: 1.350000 Total energy: -706.165252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.165252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.965252 (E_RNA) where: Base-Base interactions energy: -390.682 where: short stacking energy: -150.353 Base-Backbone interact. energy: 5.279 local terms energy: -196.561795 where: bonds (distance) C4'-P energy: -39.611 bonds (distance) P-C4' energy: -45.149 flat angles C4'-P-C4' energy: -37.248 flat angles P-C4'-P energy: -32.444 tors. eta vs tors. theta energy: -42.111 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 426 Temperature: 0.900000 Total energy: -717.153570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.153570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.953570 (E_RNA) where: Base-Base interactions energy: -402.848 where: short stacking energy: -151.825 Base-Backbone interact. energy: 5.446 local terms energy: -195.551414 where: bonds (distance) C4'-P energy: -38.100 bonds (distance) P-C4' energy: -47.713 flat angles C4'-P-C4' energy: -34.113 flat angles P-C4'-P energy: -32.378 tors. eta vs tors. theta energy: -43.247 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 426 Temperature: 0.950000 Total energy: -722.788206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.788206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.588206 (E_RNA) where: Base-Base interactions energy: -407.218 where: short stacking energy: -146.649 Base-Backbone interact. energy: 5.158 local terms energy: -196.528247 where: bonds (distance) C4'-P energy: -39.297 bonds (distance) P-C4' energy: -46.548 flat angles C4'-P-C4' energy: -35.779 flat angles P-C4'-P energy: -34.305 tors. eta vs tors. theta energy: -40.599 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 426 Temperature: 1.000000 Total energy: -710.474787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.474787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.274787 (E_RNA) where: Base-Base interactions energy: -394.869 where: short stacking energy: -152.917 Base-Backbone interact. energy: 5.362 local terms energy: -196.767805 where: bonds (distance) C4'-P energy: -39.425 bonds (distance) P-C4' energy: -47.027 flat angles C4'-P-C4' energy: -35.523 flat angles P-C4'-P energy: -32.019 tors. eta vs tors. theta energy: -42.774 Dist. restrs. and SS energy: -124.200 (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: 6 ===================================== Write number: 426 Temperature: 1.050000 Total energy: -716.467948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.467948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.267948 (E_RNA) where: Base-Base interactions energy: -396.587 where: short stacking energy: -152.548 Base-Backbone interact. energy: 2.782 local terms energy: -198.462345 where: bonds (distance) C4'-P energy: -39.503 bonds (distance) P-C4' energy: -46.769 flat angles C4'-P-C4' energy: -34.915 flat angles P-C4'-P energy: -34.241 tors. eta vs tors. theta energy: -43.034 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 426 Temperature: 1.100000 Total energy: -712.992363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.992363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.792363 (E_RNA) where: Base-Base interactions energy: -396.364 where: short stacking energy: -153.700 Base-Backbone interact. energy: 5.420 local terms energy: -197.847576 where: bonds (distance) C4'-P energy: -39.475 bonds (distance) P-C4' energy: -46.207 flat angles C4'-P-C4' energy: -37.006 flat angles P-C4'-P energy: -33.188 tors. eta vs tors. theta energy: -41.971 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 426 Temperature: 1.150000 Total energy: -715.549771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.549771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.349771 (E_RNA) where: Base-Base interactions energy: -394.948 where: short stacking energy: -154.905 Base-Backbone interact. energy: 3.689 local terms energy: -200.090703 where: bonds (distance) C4'-P energy: -39.575 bonds (distance) P-C4' energy: -47.932 flat angles C4'-P-C4' energy: -35.251 flat angles P-C4'-P energy: -33.838 tors. eta vs tors. theta energy: -43.495 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 426 Temperature: 1.200000 Total energy: -705.260929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.260929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.060929 (E_RNA) where: Base-Base interactions energy: -393.362 where: short stacking energy: -143.418 Base-Backbone interact. energy: 5.255 local terms energy: -192.953291 where: bonds (distance) C4'-P energy: -37.446 bonds (distance) P-C4' energy: -45.539 flat angles C4'-P-C4' energy: -35.150 flat angles P-C4'-P energy: -32.850 tors. eta vs tors. theta energy: -41.968 Dist. restrs. and SS energy: -124.200 (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: 5 ===================================== Write number: 426 Temperature: 1.250000 Total energy: -697.253007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.253007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.053007 (E_RNA) where: Base-Base interactions energy: -384.538 where: short stacking energy: -139.250 Base-Backbone interact. energy: 5.363 local terms energy: -193.877547 where: bonds (distance) C4'-P energy: -40.054 bonds (distance) P-C4' energy: -47.492 flat angles C4'-P-C4' energy: -34.126 flat angles P-C4'-P energy: -34.167 tors. eta vs tors. theta energy: -38.038 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 426 Temperature: 1.300000 Total energy: -706.154534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.154534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.954534 (E_RNA) where: Base-Base interactions energy: -393.203 where: short stacking energy: -140.872 Base-Backbone interact. energy: 4.805 local terms energy: -193.557136 where: bonds (distance) C4'-P energy: -37.632 bonds (distance) P-C4' energy: -47.220 flat angles C4'-P-C4' energy: -36.406 flat angles P-C4'-P energy: -31.855 tors. eta vs tors. theta energy: -40.444 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 426 Temperature: 1.350000 Total energy: -699.213998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.213998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.013998 (E_RNA) where: Base-Base interactions energy: -387.119 where: short stacking energy: -151.429 Base-Backbone interact. energy: 5.413 local terms energy: -193.308209 where: bonds (distance) C4'-P energy: -38.050 bonds (distance) P-C4' energy: -47.710 flat angles C4'-P-C4' energy: -37.096 flat angles P-C4'-P energy: -29.581 tors. eta vs tors. theta energy: -40.871 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 427 Temperature: 0.900000 Total energy: -715.900372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.900372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.700372 (E_RNA) where: Base-Base interactions energy: -400.122 where: short stacking energy: -152.453 Base-Backbone interact. energy: 5.434 local terms energy: -197.012564 where: bonds (distance) C4'-P energy: -39.255 bonds (distance) P-C4' energy: -47.943 flat angles C4'-P-C4' energy: -36.385 flat angles P-C4'-P energy: -33.218 tors. eta vs tors. theta energy: -40.211 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 427 Temperature: 0.950000 Total energy: -716.006021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.006021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.806021 (E_RNA) where: Base-Base interactions energy: -399.879 where: short stacking energy: -154.925 Base-Backbone interact. energy: 5.306 local terms energy: -197.232975 where: bonds (distance) C4'-P energy: -39.131 bonds (distance) P-C4' energy: -47.939 flat angles C4'-P-C4' energy: -34.987 flat angles P-C4'-P energy: -31.974 tors. eta vs tors. theta energy: -43.201 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 427 Temperature: 1.000000 Total energy: -722.502611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.502611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.302611 (E_RNA) where: Base-Base interactions energy: -408.252 where: short stacking energy: -148.003 Base-Backbone interact. energy: 5.083 local terms energy: -195.134505 where: bonds (distance) C4'-P energy: -39.031 bonds (distance) P-C4' energy: -47.492 flat angles C4'-P-C4' energy: -34.239 flat angles P-C4'-P energy: -33.038 tors. eta vs tors. theta energy: -41.334 Dist. restrs. and SS energy: -124.200 (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: 6 ===================================== Write number: 427 Temperature: 1.050000 Total energy: -715.830604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.830604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.630604 (E_RNA) where: Base-Base interactions energy: -397.687 where: short stacking energy: -153.682 Base-Backbone interact. energy: 4.960 local terms energy: -198.903598 where: bonds (distance) C4'-P energy: -39.147 bonds (distance) P-C4' energy: -46.977 flat angles C4'-P-C4' energy: -36.072 flat angles P-C4'-P energy: -33.469 tors. eta vs tors. theta energy: -43.238 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 427 Temperature: 1.100000 Total energy: -711.419894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.419894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.219894 (E_RNA) where: Base-Base interactions energy: -397.742 where: short stacking energy: -146.922 Base-Backbone interact. energy: 5.205 local terms energy: -194.683351 where: bonds (distance) C4'-P energy: -39.591 bonds (distance) P-C4' energy: -46.403 flat angles C4'-P-C4' energy: -34.225 flat angles P-C4'-P energy: -32.457 tors. eta vs tors. theta energy: -42.007 Dist. restrs. and SS energy: -124.200 (S_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: 427 Temperature: 1.150000 Total energy: -710.455182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.455182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.255182 (E_RNA) where: Base-Base interactions energy: -395.360 where: short stacking energy: -150.051 Base-Backbone interact. energy: 5.319 local terms energy: -196.213893 where: bonds (distance) C4'-P energy: -39.851 bonds (distance) P-C4' energy: -48.176 flat angles C4'-P-C4' energy: -34.952 flat angles P-C4'-P energy: -31.500 tors. eta vs tors. theta energy: -41.735 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 427 Temperature: 1.200000 Total energy: -710.236168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.236168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.036168 (E_RNA) where: Base-Base interactions energy: -394.635 where: short stacking energy: -150.483 Base-Backbone interact. energy: 5.356 local terms energy: -196.757073 where: bonds (distance) C4'-P energy: -39.467 bonds (distance) P-C4' energy: -47.452 flat angles C4'-P-C4' energy: -32.506 flat angles P-C4'-P energy: -33.582 tors. eta vs tors. theta energy: -43.750 Dist. restrs. and SS energy: -124.200 (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: 2 ===================================== Write number: 427 Temperature: 1.250000 Total energy: -713.945618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.945618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.745618 (E_RNA) where: Base-Base interactions energy: -400.001 where: short stacking energy: -146.485 Base-Backbone interact. energy: 5.113 local terms energy: -194.858271 where: bonds (distance) C4'-P energy: -39.397 bonds (distance) P-C4' energy: -45.406 flat angles C4'-P-C4' energy: -35.764 flat angles P-C4'-P energy: -32.703 tors. eta vs tors. theta energy: -41.588 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 427 Temperature: 1.300000 Total energy: -703.875873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.875873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.675873 (E_RNA) where: Base-Base interactions energy: -396.150 where: short stacking energy: -142.858 Base-Backbone interact. energy: 5.246 local terms energy: -188.771676 where: bonds (distance) C4'-P energy: -36.097 bonds (distance) P-C4' energy: -45.698 flat angles C4'-P-C4' energy: -35.401 flat angles P-C4'-P energy: -30.318 tors. eta vs tors. theta energy: -41.258 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 427 Temperature: 1.350000 Total energy: -690.506729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.506729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.306729 (E_RNA) where: Base-Base interactions energy: -380.001 where: short stacking energy: -138.490 Base-Backbone interact. energy: 5.496 local terms energy: -191.802033 where: bonds (distance) C4'-P energy: -40.356 bonds (distance) P-C4' energy: -46.382 flat angles C4'-P-C4' energy: -35.552 flat angles P-C4'-P energy: -31.527 tors. eta vs tors. theta energy: -37.985 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 428 Temperature: 0.900000 Total energy: -715.313134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.313134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.113134 (E_RNA) where: Base-Base interactions energy: -396.354 where: short stacking energy: -150.132 Base-Backbone interact. energy: 5.453 local terms energy: -200.212808 where: bonds (distance) C4'-P energy: -39.868 bonds (distance) P-C4' energy: -47.946 flat angles C4'-P-C4' energy: -36.440 flat angles P-C4'-P energy: -32.525 tors. eta vs tors. theta energy: -43.434 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 428 Temperature: 0.950000 Total energy: -712.266648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.266648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.066648 (E_RNA) where: Base-Base interactions energy: -397.415 where: short stacking energy: -152.378 Base-Backbone interact. energy: 5.329 local terms energy: -195.980416 where: bonds (distance) C4'-P energy: -39.102 bonds (distance) P-C4' energy: -47.939 flat angles C4'-P-C4' energy: -32.926 flat angles P-C4'-P energy: -33.256 tors. eta vs tors. theta energy: -42.757 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 428 Temperature: 1.000000 Total energy: -707.088053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.088053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.888053 (E_RNA) where: Base-Base interactions energy: -390.207 where: short stacking energy: -143.376 Base-Backbone interact. energy: 4.988 local terms energy: -197.669322 where: bonds (distance) C4'-P energy: -40.348 bonds (distance) P-C4' energy: -47.489 flat angles C4'-P-C4' energy: -34.844 flat angles P-C4'-P energy: -33.779 tors. eta vs tors. theta energy: -41.209 Dist. restrs. and SS energy: -124.200 (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: 7 ===================================== Write number: 428 Temperature: 1.050000 Total energy: -719.428387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.428387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.228387 (E_RNA) where: Base-Base interactions energy: -405.441 where: short stacking energy: -148.181 Base-Backbone interact. energy: 4.762 local terms energy: -194.549858 where: bonds (distance) C4'-P energy: -39.475 bonds (distance) P-C4' energy: -46.406 flat angles C4'-P-C4' energy: -34.483 flat angles P-C4'-P energy: -33.128 tors. eta vs tors. theta energy: -41.057 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 428 Temperature: 1.100000 Total energy: -709.487613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.487613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.287613 (E_RNA) where: Base-Base interactions energy: -394.142 where: short stacking energy: -150.722 Base-Backbone interact. energy: 5.308 local terms energy: -196.453655 where: bonds (distance) C4'-P energy: -39.947 bonds (distance) P-C4' energy: -47.915 flat angles C4'-P-C4' energy: -35.592 flat angles P-C4'-P energy: -32.193 tors. eta vs tors. theta energy: -40.807 Dist. restrs. and SS energy: -124.200 (S_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: 428 Temperature: 1.150000 Total energy: -704.999495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.999495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.799495 (E_RNA) where: Base-Base interactions energy: -387.202 where: short stacking energy: -143.899 Base-Backbone interact. energy: 5.281 local terms energy: -198.877979 where: bonds (distance) C4'-P energy: -39.591 bonds (distance) P-C4' energy: -48.176 flat angles C4'-P-C4' energy: -35.858 flat angles P-C4'-P energy: -33.947 tors. eta vs tors. theta energy: -41.306 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 428 Temperature: 1.200000 Total energy: -715.729087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.729087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.529087 (E_RNA) where: Base-Base interactions energy: -397.927 where: short stacking energy: -148.696 Base-Backbone interact. energy: 5.338 local terms energy: -198.939978 where: bonds (distance) C4'-P energy: -38.565 bonds (distance) P-C4' energy: -48.179 flat angles C4'-P-C4' energy: -36.620 flat angles P-C4'-P energy: -33.376 tors. eta vs tors. theta energy: -42.201 Dist. restrs. and SS energy: -124.200 (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: 1 ===================================== Write number: 428 Temperature: 1.250000 Total energy: -701.074831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.074831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.874831 (E_RNA) where: Base-Base interactions energy: -388.544 where: short stacking energy: -147.016 Base-Backbone interact. energy: 5.167 local terms energy: -193.497877 where: bonds (distance) C4'-P energy: -38.457 bonds (distance) P-C4' energy: -47.027 flat angles C4'-P-C4' energy: -34.420 flat angles P-C4'-P energy: -32.434 tors. eta vs tors. theta energy: -41.160 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 428 Temperature: 1.300000 Total energy: -705.376274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.376274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.176274 (E_RNA) where: Base-Base interactions energy: -390.142 where: short stacking energy: -151.423 Base-Backbone interact. energy: 5.410 local terms energy: -196.444408 where: bonds (distance) C4'-P energy: -40.224 bonds (distance) P-C4' energy: -47.918 flat angles C4'-P-C4' energy: -33.665 flat angles P-C4'-P energy: -31.696 tors. eta vs tors. theta energy: -42.941 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 428 Temperature: 1.350000 Total energy: -697.606001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.606001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.406001 (E_RNA) where: Base-Base interactions energy: -388.751 where: short stacking energy: -146.036 Base-Backbone interact. energy: 5.385 local terms energy: -190.040311 where: bonds (distance) C4'-P energy: -37.123 bonds (distance) P-C4' energy: -47.259 flat angles C4'-P-C4' energy: -34.884 flat angles P-C4'-P energy: -30.926 tors. eta vs tors. theta energy: -39.847 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 429 Temperature: 0.900000 Total energy: -714.186499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.186499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.986499 (E_RNA) where: Base-Base interactions energy: -398.056 where: short stacking energy: -147.436 Base-Backbone interact. energy: 4.653 local terms energy: -196.583470 where: bonds (distance) C4'-P energy: -37.442 bonds (distance) P-C4' energy: -47.689 flat angles C4'-P-C4' energy: -36.557 flat angles P-C4'-P energy: -34.576 tors. eta vs tors. theta energy: -40.319 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 429 Temperature: 0.950000 Total energy: -715.180970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.180970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.980970 (E_RNA) where: Base-Base interactions energy: -397.778 where: short stacking energy: -153.290 Base-Backbone interact. energy: 5.301 local terms energy: -198.504493 where: bonds (distance) C4'-P energy: -40.356 bonds (distance) P-C4' energy: -47.139 flat angles C4'-P-C4' energy: -34.312 flat angles P-C4'-P energy: -34.412 tors. eta vs tors. theta energy: -42.285 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 429 Temperature: 1.000000 Total energy: -713.446592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.446592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.246592 (E_RNA) where: Base-Base interactions energy: -392.894 where: short stacking energy: -150.544 Base-Backbone interact. energy: 5.141 local terms energy: -201.493718 where: bonds (distance) C4'-P energy: -40.054 bonds (distance) P-C4' energy: -48.176 flat angles C4'-P-C4' energy: -36.391 flat angles P-C4'-P energy: -33.799 tors. eta vs tors. theta energy: -43.074 Dist. restrs. and SS energy: -124.200 (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: 7 ===================================== Write number: 429 Temperature: 1.050000 Total energy: -718.905989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.905989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.705989 (E_RNA) where: Base-Base interactions energy: -403.351 where: short stacking energy: -146.677 Base-Backbone interact. energy: 4.952 local terms energy: -196.306625 where: bonds (distance) C4'-P energy: -39.467 bonds (distance) P-C4' energy: -47.943 flat angles C4'-P-C4' energy: -34.857 flat angles P-C4'-P energy: -30.953 tors. eta vs tors. theta energy: -43.087 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 429 Temperature: 1.100000 Total energy: -712.004939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.004939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.804939 (E_RNA) where: Base-Base interactions energy: -395.068 where: short stacking energy: -153.170 Base-Backbone interact. energy: 5.304 local terms energy: -198.041545 where: bonds (distance) C4'-P energy: -39.387 bonds (distance) P-C4' energy: -47.259 flat angles C4'-P-C4' energy: -36.603 flat angles P-C4'-P energy: -32.398 tors. eta vs tors. theta energy: -42.394 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 429 Temperature: 1.150000 Total energy: -712.553664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.553664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.353664 (E_RNA) where: Base-Base interactions energy: -398.365 where: short stacking energy: -145.741 Base-Backbone interact. energy: 5.264 local terms energy: -195.252412 where: bonds (distance) C4'-P energy: -39.537 bonds (distance) P-C4' energy: -47.235 flat angles C4'-P-C4' energy: -35.621 flat angles P-C4'-P energy: -33.472 tors. eta vs tors. theta energy: -39.388 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 429 Temperature: 1.200000 Total energy: -706.076617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.076617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.876617 (E_RNA) where: Base-Base interactions energy: -398.254 where: short stacking energy: -151.079 Base-Backbone interact. energy: 5.420 local terms energy: -189.042143 where: bonds (distance) C4'-P energy: -39.139 bonds (distance) P-C4' energy: -43.550 flat angles C4'-P-C4' energy: -34.896 flat angles P-C4'-P energy: -31.136 tors. eta vs tors. theta energy: -40.321 Dist. restrs. and SS energy: -124.200 (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: 4 ===================================== Write number: 429 Temperature: 1.250000 Total energy: -710.160883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.160883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.960883 (E_RNA) where: Base-Base interactions energy: -397.568 where: short stacking energy: -146.021 Base-Backbone interact. energy: 4.591 local terms energy: -192.984099 where: bonds (distance) C4'-P energy: -39.537 bonds (distance) P-C4' energy: -46.378 flat angles C4'-P-C4' energy: -33.403 flat angles P-C4'-P energy: -33.134 tors. eta vs tors. theta energy: -40.532 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 429 Temperature: 1.300000 Total energy: -706.650904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.650904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.450904 (E_RNA) where: Base-Base interactions energy: -388.208 where: short stacking energy: -146.796 Base-Backbone interact. energy: 4.899 local terms energy: -199.142268 where: bonds (distance) C4'-P energy: -39.521 bonds (distance) P-C4' energy: -47.943 flat angles C4'-P-C4' energy: -34.780 flat angles P-C4'-P energy: -34.465 tors. eta vs tors. theta energy: -42.433 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 429 Temperature: 1.350000 Total energy: -704.322390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.322390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.122390 (E_RNA) where: Base-Base interactions energy: -388.643 where: short stacking energy: -146.006 Base-Backbone interact. energy: 5.446 local terms energy: -196.925349 where: bonds (distance) C4'-P energy: -40.124 bonds (distance) P-C4' energy: -47.657 flat angles C4'-P-C4' energy: -33.097 flat angles P-C4'-P energy: -33.351 tors. eta vs tors. theta energy: -42.696 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 430 Temperature: 0.900000 Total energy: -716.459284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.459284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.259284 (E_RNA) where: Base-Base interactions energy: -397.748 where: short stacking energy: -153.851 Base-Backbone interact. energy: 3.721 local terms energy: -198.232145 where: bonds (distance) C4'-P energy: -38.853 bonds (distance) P-C4' energy: -48.179 flat angles C4'-P-C4' energy: -35.514 flat angles P-C4'-P energy: -32.569 tors. eta vs tors. theta energy: -43.116 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 430 Temperature: 0.950000 Total energy: -706.706111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.706111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.506111 (E_RNA) where: Base-Base interactions energy: -390.386 where: short stacking energy: -153.709 Base-Backbone interact. energy: 6.242 local terms energy: -198.361761 where: bonds (distance) C4'-P energy: -39.131 bonds (distance) P-C4' energy: -47.943 flat angles C4'-P-C4' energy: -35.563 flat angles P-C4'-P energy: -33.306 tors. eta vs tors. theta energy: -42.419 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 430 Temperature: 1.000000 Total energy: -722.872156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.872156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.672156 (E_RNA) where: Base-Base interactions energy: -405.959 where: short stacking energy: -149.809 Base-Backbone interact. energy: 5.269 local terms energy: -197.981189 where: bonds (distance) C4'-P energy: -39.281 bonds (distance) P-C4' energy: -47.235 flat angles C4'-P-C4' energy: -35.388 flat angles P-C4'-P energy: -33.582 tors. eta vs tors. theta energy: -42.495 Dist. restrs. and SS energy: -124.200 (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: 6 ===================================== Write number: 430 Temperature: 1.050000 Total energy: -716.378492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.378492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.178492 (E_RNA) where: Base-Base interactions energy: -398.492 where: short stacking energy: -154.015 Base-Backbone interact. energy: 5.294 local terms energy: -198.981093 where: bonds (distance) C4'-P energy: -40.356 bonds (distance) P-C4' energy: -47.449 flat angles C4'-P-C4' energy: -35.471 flat angles P-C4'-P energy: -33.093 tors. eta vs tors. theta energy: -42.611 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 430 Temperature: 1.100000 Total energy: -718.400158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.400158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.200158 (E_RNA) where: Base-Base interactions energy: -403.560 where: short stacking energy: -148.487 Base-Backbone interact. energy: 5.231 local terms energy: -195.871284 where: bonds (distance) C4'-P energy: -38.713 bonds (distance) P-C4' energy: -46.643 flat angles C4'-P-C4' energy: -35.906 flat angles P-C4'-P energy: -33.869 tors. eta vs tors. theta energy: -40.741 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 430 Temperature: 1.150000 Total energy: -706.516522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.516522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.316522 (E_RNA) where: Base-Base interactions energy: -390.206 where: short stacking energy: -147.340 Base-Backbone interact. energy: 5.448 local terms energy: -197.558293 where: bonds (distance) C4'-P energy: -39.752 bonds (distance) P-C4' energy: -45.366 flat angles C4'-P-C4' energy: -34.946 flat angles P-C4'-P energy: -34.715 tors. eta vs tors. theta energy: -42.778 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 430 Temperature: 1.200000 Total energy: -708.092096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.092096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.892096 (E_RNA) where: Base-Base interactions energy: -393.762 where: short stacking energy: -145.150 Base-Backbone interact. energy: 5.357 local terms energy: -195.487318 where: bonds (distance) C4'-P energy: -37.434 bonds (distance) P-C4' energy: -47.915 flat angles C4'-P-C4' energy: -34.820 flat angles P-C4'-P energy: -32.590 tors. eta vs tors. theta energy: -42.728 Dist. restrs. and SS energy: -124.200 (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: 4 ===================================== Write number: 430 Temperature: 1.250000 Total energy: -714.665748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.665748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.465748 (E_RNA) where: Base-Base interactions energy: -397.724 where: short stacking energy: -154.517 Base-Backbone interact. energy: 5.312 local terms energy: -198.054274 where: bonds (distance) C4'-P energy: -38.195 bonds (distance) P-C4' energy: -48.179 flat angles C4'-P-C4' energy: -35.885 flat angles P-C4'-P energy: -32.683 tors. eta vs tors. theta energy: -43.112 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 430 Temperature: 1.300000 Total energy: -707.507278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.507278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.307278 (E_RNA) where: Base-Base interactions energy: -392.064 where: short stacking energy: -147.629 Base-Backbone interact. energy: 5.429 local terms energy: -196.672250 where: bonds (distance) C4'-P energy: -40.249 bonds (distance) P-C4' energy: -46.611 flat angles C4'-P-C4' energy: -35.417 flat angles P-C4'-P energy: -32.545 tors. eta vs tors. theta energy: -41.851 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 430 Temperature: 1.350000 Total energy: -700.324453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.324453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.124453 (E_RNA) where: Base-Base interactions energy: -385.630 where: short stacking energy: -148.739 Base-Backbone interact. energy: 5.256 local terms energy: -195.749553 where: bonds (distance) C4'-P energy: -39.645 bonds (distance) P-C4' energy: -44.462 flat angles C4'-P-C4' energy: -36.219 flat angles P-C4'-P energy: -32.771 tors. eta vs tors. theta energy: -42.653 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 431 Temperature: 0.900000 Total energy: -718.410021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.410021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.210021 (E_RNA) where: Base-Base interactions energy: -397.968 where: short stacking energy: -154.765 Base-Backbone interact. energy: 4.182 local terms energy: -200.423602 where: bonds (distance) C4'-P energy: -39.397 bonds (distance) P-C4' energy: -47.685 flat angles C4'-P-C4' energy: -35.985 flat angles P-C4'-P energy: -34.012 tors. eta vs tors. theta energy: -43.345 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 431 Temperature: 0.950000 Total energy: -717.470277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.470277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.270277 (E_RNA) where: Base-Base interactions energy: -401.679 where: short stacking energy: -148.459 Base-Backbone interact. energy: 5.242 local terms energy: -196.833234 where: bonds (distance) C4'-P energy: -39.938 bonds (distance) P-C4' energy: -47.452 flat angles C4'-P-C4' energy: -35.463 flat angles P-C4'-P energy: -32.420 tors. eta vs tors. theta energy: -41.559 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 431 Temperature: 1.000000 Total energy: -717.232073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.232073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.032073 (E_RNA) where: Base-Base interactions energy: -401.536 where: short stacking energy: -156.662 Base-Backbone interact. energy: 5.045 local terms energy: -196.541270 where: bonds (distance) C4'-P energy: -39.085 bonds (distance) P-C4' energy: -47.685 flat angles C4'-P-C4' energy: -33.516 flat angles P-C4'-P energy: -33.021 tors. eta vs tors. theta energy: -43.234 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 431 Temperature: 1.050000 Total energy: -712.894895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.894895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.694895 (E_RNA) where: Base-Base interactions energy: -399.676 where: short stacking energy: -147.746 Base-Backbone interact. energy: 4.514 local terms energy: -193.532939 where: bonds (distance) C4'-P energy: -39.156 bonds (distance) P-C4' energy: -46.195 flat angles C4'-P-C4' energy: -31.740 flat angles P-C4'-P energy: -33.627 tors. eta vs tors. theta energy: -42.816 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 431 Temperature: 1.100000 Total energy: -715.367268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.367268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.167268 (E_RNA) where: Base-Base interactions energy: -393.959 where: short stacking energy: -152.114 Base-Backbone interact. energy: 4.954 local terms energy: -202.162840 where: bonds (distance) C4'-P energy: -40.224 bonds (distance) P-C4' energy: -47.710 flat angles C4'-P-C4' energy: -36.583 flat angles P-C4'-P energy: -34.979 tors. eta vs tors. theta energy: -42.667 Dist. restrs. and SS energy: -124.200 (S_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: 431 Temperature: 1.150000 Total energy: -705.313091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.313091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.113091 (E_RNA) where: Base-Base interactions energy: -390.392 where: short stacking energy: -149.498 Base-Backbone interact. energy: 5.334 local terms energy: -196.054660 where: bonds (distance) C4'-P energy: -37.773 bonds (distance) P-C4' energy: -46.973 flat angles C4'-P-C4' energy: -34.784 flat angles P-C4'-P energy: -31.598 tors. eta vs tors. theta energy: -44.927 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 431 Temperature: 1.200000 Total energy: -707.830330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.830330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.630330 (E_RNA) where: Base-Base interactions energy: -394.498 where: short stacking energy: -143.395 Base-Backbone interact. energy: 5.298 local terms energy: -194.430576 where: bonds (distance) C4'-P energy: -39.938 bonds (distance) P-C4' energy: -47.499 flat angles C4'-P-C4' energy: -31.205 flat angles P-C4'-P energy: -33.460 tors. eta vs tors. theta energy: -42.328 Dist. restrs. and SS energy: -124.200 (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: 5 ===================================== Write number: 431 Temperature: 1.250000 Total energy: -694.719977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.719977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.519977 (E_RNA) where: Base-Base interactions energy: -385.428 where: short stacking energy: -141.969 Base-Backbone interact. energy: 5.445 local terms energy: -190.537248 where: bonds (distance) C4'-P energy: -37.417 bonds (distance) P-C4' energy: -47.259 flat angles C4'-P-C4' energy: -35.180 flat angles P-C4'-P energy: -30.941 tors. eta vs tors. theta energy: -39.740 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 431 Temperature: 1.300000 Total energy: -702.542120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.542120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.342120 (E_RNA) where: Base-Base interactions energy: -389.634 where: short stacking energy: -147.630 Base-Backbone interact. energy: 5.281 local terms energy: -193.989518 where: bonds (distance) C4'-P energy: -38.688 bonds (distance) P-C4' energy: -46.223 flat angles C4'-P-C4' energy: -33.936 flat angles P-C4'-P energy: -33.421 tors. eta vs tors. theta energy: -41.722 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 431 Temperature: 1.350000 Total energy: -711.073932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.073932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.873932 (E_RNA) where: Base-Base interactions energy: -392.970 where: short stacking energy: -152.025 Base-Backbone interact. energy: 5.329 local terms energy: -199.233545 where: bonds (distance) C4'-P energy: -40.240 bonds (distance) P-C4' energy: -47.921 flat angles C4'-P-C4' energy: -36.688 flat angles P-C4'-P energy: -32.151 tors. eta vs tors. theta energy: -42.232 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 432 Temperature: 0.900000 Total energy: -723.830407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.830407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.630407 (E_RNA) where: Base-Base interactions energy: -405.549 where: short stacking energy: -146.714 Base-Backbone interact. energy: 4.363 local terms energy: -198.444194 where: bonds (distance) C4'-P energy: -40.348 bonds (distance) P-C4' energy: -47.263 flat angles C4'-P-C4' energy: -35.934 flat angles P-C4'-P energy: -33.643 tors. eta vs tors. theta energy: -41.256 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 432 Temperature: 0.950000 Total energy: -715.009786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.009786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.809786 (E_RNA) where: Base-Base interactions energy: -396.509 where: short stacking energy: -152.929 Base-Backbone interact. energy: 5.323 local terms energy: -199.623909 where: bonds (distance) C4'-P energy: -39.397 bonds (distance) P-C4' energy: -47.449 flat angles C4'-P-C4' energy: -36.799 flat angles P-C4'-P energy: -32.593 tors. eta vs tors. theta energy: -43.386 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 432 Temperature: 1.000000 Total energy: -708.746421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.746421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.546421 (E_RNA) where: Base-Base interactions energy: -391.468 where: short stacking energy: -146.153 Base-Backbone interact. energy: 5.405 local terms energy: -198.484079 where: bonds (distance) C4'-P energy: -40.286 bonds (distance) P-C4' energy: -47.241 flat angles C4'-P-C4' energy: -36.581 flat angles P-C4'-P energy: -33.056 tors. eta vs tors. theta energy: -41.319 Dist. restrs. and SS energy: -124.200 (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: 3 ===================================== Write number: 432 Temperature: 1.050000 Total energy: -714.926523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.926523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.726523 (E_RNA) where: Base-Base interactions energy: -399.651 where: short stacking energy: -153.196 Base-Backbone interact. energy: 7.079 local terms energy: -198.154787 where: bonds (distance) C4'-P energy: -40.232 bonds (distance) P-C4' energy: -47.915 flat angles C4'-P-C4' energy: -35.018 flat angles P-C4'-P energy: -33.505 tors. eta vs tors. theta energy: -41.485 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 432 Temperature: 1.100000 Total energy: -716.134361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.134361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.934361 (E_RNA) where: Base-Base interactions energy: -396.504 where: short stacking energy: -152.757 Base-Backbone interact. energy: 5.313 local terms energy: -200.743216 where: bonds (distance) C4'-P energy: -39.938 bonds (distance) P-C4' energy: -47.921 flat angles C4'-P-C4' energy: -35.376 flat angles P-C4'-P energy: -34.084 tors. eta vs tors. theta energy: -43.424 Dist. restrs. and SS energy: -124.200 (S_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: 432 Temperature: 1.150000 Total energy: -700.610974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.610974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.410974 (E_RNA) where: Base-Base interactions energy: -386.490 where: short stacking energy: -149.302 Base-Backbone interact. energy: 5.405 local terms energy: -195.326320 where: bonds (distance) C4'-P energy: -39.955 bonds (distance) P-C4' energy: -47.685 flat angles C4'-P-C4' energy: -33.622 flat angles P-C4'-P energy: -31.921 tors. eta vs tors. theta energy: -42.143 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 432 Temperature: 1.200000 Total energy: -700.119338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.119338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.919338 (E_RNA) where: Base-Base interactions energy: -388.488 where: short stacking energy: -144.804 Base-Backbone interact. energy: 5.335 local terms energy: -192.766159 where: bonds (distance) C4'-P energy: -39.930 bonds (distance) P-C4' energy: -46.906 flat angles C4'-P-C4' energy: -33.498 flat angles P-C4'-P energy: -33.500 tors. eta vs tors. theta energy: -38.932 Dist. restrs. and SS energy: -124.200 (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: 5 ===================================== Write number: 432 Temperature: 1.250000 Total energy: -701.699971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.699971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.499971 (E_RNA) where: Base-Base interactions energy: -385.948 where: short stacking energy: -147.576 Base-Backbone interact. energy: 3.108 local terms energy: -194.659715 where: bonds (distance) C4'-P energy: -39.777 bonds (distance) P-C4' energy: -46.177 flat angles C4'-P-C4' energy: -34.945 flat angles P-C4'-P energy: -31.609 tors. eta vs tors. theta energy: -42.152 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 432 Temperature: 1.300000 Total energy: -711.843664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.843664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.643664 (E_RNA) where: Base-Base interactions energy: -396.037 where: short stacking energy: -154.102 Base-Backbone interact. energy: 4.599 local terms energy: -196.204915 where: bonds (distance) C4'-P energy: -37.621 bonds (distance) P-C4' energy: -47.657 flat angles C4'-P-C4' energy: -35.617 flat angles P-C4'-P energy: -32.247 tors. eta vs tors. theta energy: -43.063 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 432 Temperature: 1.350000 Total energy: -702.113606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.113606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.913606 (E_RNA) where: Base-Base interactions energy: -391.567 where: short stacking energy: -152.603 Base-Backbone interact. energy: 5.272 local terms energy: -191.618313 where: bonds (distance) C4'-P energy: -37.350 bonds (distance) P-C4' energy: -48.176 flat angles C4'-P-C4' energy: -31.889 flat angles P-C4'-P energy: -33.078 tors. eta vs tors. theta energy: -41.125 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 433 Temperature: 0.900000 Total energy: -727.343141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.343141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.143141 (E_RNA) where: Base-Base interactions energy: -413.757 where: short stacking energy: -149.236 Base-Backbone interact. energy: 5.330 local terms energy: -194.716124 where: bonds (distance) C4'-P energy: -39.521 bonds (distance) P-C4' energy: -46.977 flat angles C4'-P-C4' energy: -36.166 flat angles P-C4'-P energy: -32.761 tors. eta vs tors. theta energy: -39.292 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 433 Temperature: 0.950000 Total energy: -709.770252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.770252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.570252 (E_RNA) where: Base-Base interactions energy: -391.636 where: short stacking energy: -151.755 Base-Backbone interact. energy: 7.042 local terms energy: -200.976806 where: bonds (distance) C4'-P energy: -39.511 bonds (distance) P-C4' energy: -47.682 flat angles C4'-P-C4' energy: -36.743 flat angles P-C4'-P energy: -34.392 tors. eta vs tors. theta energy: -42.648 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 433 Temperature: 1.000000 Total energy: -713.699657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.699657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.499657 (E_RNA) where: Base-Base interactions energy: -400.029 where: short stacking energy: -143.032 Base-Backbone interact. energy: 5.299 local terms energy: -194.769066 where: bonds (distance) C4'-P energy: -37.931 bonds (distance) P-C4' energy: -47.027 flat angles C4'-P-C4' energy: -34.863 flat angles P-C4'-P energy: -33.602 tors. eta vs tors. theta energy: -41.347 Dist. restrs. and SS energy: -124.200 (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: 3 ===================================== Write number: 433 Temperature: 1.050000 Total energy: -712.398490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.398490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.198490 (E_RNA) where: Base-Base interactions energy: -399.105 where: short stacking energy: -155.982 Base-Backbone interact. energy: 5.407 local terms energy: -194.500031 where: bonds (distance) C4'-P energy: -38.042 bonds (distance) P-C4' energy: -44.818 flat angles C4'-P-C4' energy: -35.315 flat angles P-C4'-P energy: -33.652 tors. eta vs tors. theta energy: -42.673 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 433 Temperature: 1.100000 Total energy: -719.240325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.240325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.040325 (E_RNA) where: Base-Base interactions energy: -405.110 where: short stacking energy: -148.850 Base-Backbone interact. energy: 5.377 local terms energy: -195.307161 where: bonds (distance) C4'-P energy: -39.591 bonds (distance) P-C4' energy: -46.636 flat angles C4'-P-C4' energy: -35.580 flat angles P-C4'-P energy: -31.286 tors. eta vs tors. theta energy: -42.214 Dist. restrs. and SS energy: -124.200 (S_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: 433 Temperature: 1.150000 Total energy: -704.258176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.258176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.058176 (E_RNA) where: Base-Base interactions energy: -390.632 where: short stacking energy: -142.505 Base-Backbone interact. energy: 4.954 local terms energy: -194.380054 where: bonds (distance) C4'-P energy: -39.495 bonds (distance) P-C4' energy: -47.943 flat angles C4'-P-C4' energy: -34.819 flat angles P-C4'-P energy: -33.341 tors. eta vs tors. theta energy: -38.782 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 433 Temperature: 1.200000 Total energy: -711.019071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.019071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.819071 (E_RNA) where: Base-Base interactions energy: -394.147 where: short stacking energy: -154.784 Base-Backbone interact. energy: 3.814 local terms energy: -196.485915 where: bonds (distance) C4'-P energy: -39.181 bonds (distance) P-C4' energy: -45.008 flat angles C4'-P-C4' energy: -35.672 flat angles P-C4'-P energy: -33.442 tors. eta vs tors. theta energy: -43.182 Dist. restrs. and SS energy: -124.200 (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: 1 ===================================== Write number: 433 Temperature: 1.250000 Total energy: -709.284080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.284080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.084080 (E_RNA) where: Base-Base interactions energy: -393.398 where: short stacking energy: -141.819 Base-Backbone interact. energy: 5.353 local terms energy: -197.039342 where: bonds (distance) C4'-P energy: -39.744 bonds (distance) P-C4' energy: -47.241 flat angles C4'-P-C4' energy: -36.517 flat angles P-C4'-P energy: -30.622 tors. eta vs tors. theta energy: -42.915 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 433 Temperature: 1.300000 Total energy: -700.360724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.360724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.160724 (E_RNA) where: Base-Base interactions energy: -387.776 where: short stacking energy: -149.161 Base-Backbone interact. energy: 5.449 local terms energy: -193.833388 where: bonds (distance) C4'-P energy: -39.288 bonds (distance) P-C4' energy: -47.167 flat angles C4'-P-C4' energy: -34.978 flat angles P-C4'-P energy: -31.405 tors. eta vs tors. theta energy: -40.996 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 433 Temperature: 1.350000 Total energy: -700.752113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.752113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.552113 (E_RNA) where: Base-Base interactions energy: -387.938 where: short stacking energy: -145.619 Base-Backbone interact. energy: 5.015 local terms energy: -193.629448 where: bonds (distance) C4'-P energy: -38.216 bonds (distance) P-C4' energy: -47.477 flat angles C4'-P-C4' energy: -35.590 flat angles P-C4'-P energy: -32.071 tors. eta vs tors. theta energy: -40.274 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 434 Temperature: 0.900000 Total energy: -722.071592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.071592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.871592 (E_RNA) where: Base-Base interactions energy: -406.528 where: short stacking energy: -147.306 Base-Backbone interact. energy: 5.242 local terms energy: -196.585721 where: bonds (distance) C4'-P energy: -40.232 bonds (distance) P-C4' energy: -45.101 flat angles C4'-P-C4' energy: -36.216 flat angles P-C4'-P energy: -33.690 tors. eta vs tors. theta energy: -41.346 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 434 Temperature: 0.950000 Total energy: -710.257926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.257926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.057926 (E_RNA) where: Base-Base interactions energy: -390.378 where: short stacking energy: -151.172 Base-Backbone interact. energy: 5.410 local terms energy: -201.090036 where: bonds (distance) C4'-P energy: -39.984 bonds (distance) P-C4' energy: -47.921 flat angles C4'-P-C4' energy: -37.024 flat angles P-C4'-P energy: -33.499 tors. eta vs tors. theta energy: -42.662 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 434 Temperature: 1.000000 Total energy: -710.461399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.461399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.261399 (E_RNA) where: Base-Base interactions energy: -396.896 where: short stacking energy: -143.384 Base-Backbone interact. energy: 5.364 local terms energy: -194.729697 where: bonds (distance) C4'-P energy: -39.628 bonds (distance) P-C4' energy: -47.238 flat angles C4'-P-C4' energy: -33.727 flat angles P-C4'-P energy: -32.016 tors. eta vs tors. theta energy: -42.121 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 434 Temperature: 1.050000 Total energy: -711.795789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.795789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.595789 (E_RNA) where: Base-Base interactions energy: -396.084 where: short stacking energy: -142.134 Base-Backbone interact. energy: 4.794 local terms energy: -196.305440 where: bonds (distance) C4'-P energy: -39.602 bonds (distance) P-C4' energy: -47.235 flat angles C4'-P-C4' energy: -36.809 flat angles P-C4'-P energy: -32.478 tors. eta vs tors. theta energy: -40.181 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 434 Temperature: 1.100000 Total energy: -707.840232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.840232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.640232 (E_RNA) where: Base-Base interactions energy: -388.427 where: short stacking energy: -147.585 Base-Backbone interact. energy: 4.894 local terms energy: -200.107771 where: bonds (distance) C4'-P energy: -39.459 bonds (distance) P-C4' energy: -47.424 flat angles C4'-P-C4' energy: -35.975 flat angles P-C4'-P energy: -34.093 tors. eta vs tors. theta energy: -43.157 Dist. restrs. and SS energy: -124.200 (S_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: 434 Temperature: 1.150000 Total energy: -707.464616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.464616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.264616 (E_RNA) where: Base-Base interactions energy: -393.893 where: short stacking energy: -147.737 Base-Backbone interact. energy: 5.060 local terms energy: -194.431752 where: bonds (distance) C4'-P energy: -39.201 bonds (distance) P-C4' energy: -46.636 flat angles C4'-P-C4' energy: -32.558 flat angles P-C4'-P energy: -32.190 tors. eta vs tors. theta energy: -43.847 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 434 Temperature: 1.200000 Total energy: -714.389927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.389927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.189927 (E_RNA) where: Base-Base interactions energy: -400.738 where: short stacking energy: -155.484 Base-Backbone interact. energy: 4.158 local terms energy: -193.610561 where: bonds (distance) C4'-P energy: -40.340 bonds (distance) P-C4' energy: -47.459 flat angles C4'-P-C4' energy: -35.511 flat angles P-C4'-P energy: -28.956 tors. eta vs tors. theta energy: -41.345 Dist. restrs. and SS energy: -124.200 (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: 9 ===================================== Write number: 434 Temperature: 1.250000 Total energy: -704.764751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.764751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.564751 (E_RNA) where: Base-Base interactions energy: -391.164 where: short stacking energy: -145.501 Base-Backbone interact. energy: 6.652 local terms energy: -196.052200 where: bonds (distance) C4'-P energy: -39.251 bonds (distance) P-C4' energy: -48.179 flat angles C4'-P-C4' energy: -32.624 flat angles P-C4'-P energy: -33.803 tors. eta vs tors. theta energy: -42.195 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 434 Temperature: 1.300000 Total energy: -711.824351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.824351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.624351 (E_RNA) where: Base-Base interactions energy: -393.423 where: short stacking energy: -152.658 Base-Backbone interact. energy: 3.792 local terms energy: -197.993283 where: bonds (distance) C4'-P energy: -39.583 bonds (distance) P-C4' energy: -47.492 flat angles C4'-P-C4' energy: -35.951 flat angles P-C4'-P energy: -33.118 tors. eta vs tors. theta energy: -41.850 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 434 Temperature: 1.350000 Total energy: -693.643534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.643534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.443534 (E_RNA) where: Base-Base interactions energy: -385.068 where: short stacking energy: -146.400 Base-Backbone interact. energy: 6.567 local terms energy: -190.942261 where: bonds (distance) C4'-P energy: -39.214 bonds (distance) P-C4' energy: -47.915 flat angles C4'-P-C4' energy: -31.839 flat angles P-C4'-P energy: -33.048 tors. eta vs tors. theta energy: -38.926 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 435 Temperature: 0.900000 Total energy: -724.668173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.668173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.468173 (E_RNA) where: Base-Base interactions energy: -407.565 where: short stacking energy: -149.318 Base-Backbone interact. energy: 5.274 local terms energy: -198.177451 where: bonds (distance) C4'-P energy: -39.637 bonds (distance) P-C4' energy: -47.918 flat angles C4'-P-C4' energy: -35.279 flat angles P-C4'-P energy: -33.861 tors. eta vs tors. theta energy: -41.483 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 435 Temperature: 0.950000 Total energy: -707.141633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.141633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.941633 (E_RNA) where: Base-Base interactions energy: -390.041 where: short stacking energy: -144.040 Base-Backbone interact. energy: 6.032 local terms energy: -198.932439 where: bonds (distance) C4'-P energy: -39.992 bonds (distance) P-C4' energy: -47.496 flat angles C4'-P-C4' energy: -36.553 flat angles P-C4'-P energy: -34.295 tors. eta vs tors. theta energy: -40.597 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 435 Temperature: 1.000000 Total energy: -711.985556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.985556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.785556 (E_RNA) where: Base-Base interactions energy: -395.490 where: short stacking energy: -152.138 Base-Backbone interact. energy: 5.801 local terms energy: -198.096853 where: bonds (distance) C4'-P energy: -39.831 bonds (distance) P-C4' energy: -46.977 flat angles C4'-P-C4' energy: -36.345 flat angles P-C4'-P energy: -33.167 tors. eta vs tors. theta energy: -41.777 Dist. restrs. and SS energy: -124.200 (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: 6 ===================================== Write number: 435 Temperature: 1.050000 Total energy: -708.109678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.109678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.909678 (E_RNA) where: Base-Base interactions energy: -388.735 where: short stacking energy: -145.281 Base-Backbone interact. energy: 4.751 local terms energy: -199.926273 where: bonds (distance) C4'-P energy: -39.387 bonds (distance) P-C4' energy: -47.428 flat angles C4'-P-C4' energy: -36.626 flat angles P-C4'-P energy: -34.973 tors. eta vs tors. theta energy: -41.513 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 435 Temperature: 1.100000 Total energy: -709.272449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.272449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.072449 (E_RNA) where: Base-Base interactions energy: -395.728 where: short stacking energy: -147.642 Base-Backbone interact. energy: 5.234 local terms energy: -194.578382 where: bonds (distance) C4'-P energy: -39.699 bonds (distance) P-C4' energy: -47.921 flat angles C4'-P-C4' energy: -34.426 flat angles P-C4'-P energy: -32.369 tors. eta vs tors. theta energy: -40.164 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 435 Temperature: 1.150000 Total energy: -715.584930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.584930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.384930 (E_RNA) where: Base-Base interactions energy: -398.542 where: short stacking energy: -156.370 Base-Backbone interact. energy: 5.463 local terms energy: -198.306214 where: bonds (distance) C4'-P energy: -38.774 bonds (distance) P-C4' energy: -48.176 flat angles C4'-P-C4' energy: -35.370 flat angles P-C4'-P energy: -33.031 tors. eta vs tors. theta energy: -42.955 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 435 Temperature: 1.200000 Total energy: -714.389025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.389025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.189025 (E_RNA) where: Base-Base interactions energy: -400.974 where: short stacking energy: -147.173 Base-Backbone interact. energy: 4.634 local terms energy: -193.848776 where: bonds (distance) C4'-P energy: -37.777 bonds (distance) P-C4' energy: -47.496 flat angles C4'-P-C4' energy: -35.176 flat angles P-C4'-P energy: -34.152 tors. eta vs tors. theta energy: -39.249 Dist. restrs. and SS energy: -124.200 (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: 4 ===================================== Write number: 435 Temperature: 1.250000 Total energy: -702.844461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.844461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.644461 (E_RNA) where: Base-Base interactions energy: -395.353 where: short stacking energy: -146.976 Base-Backbone interact. energy: 5.417 local terms energy: -188.708012 where: bonds (distance) C4'-P energy: -37.177 bonds (distance) P-C4' energy: -47.195 flat angles C4'-P-C4' energy: -32.004 flat angles P-C4'-P energy: -33.497 tors. eta vs tors. theta energy: -38.836 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 435 Temperature: 1.300000 Total energy: -700.006365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.006365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.806365 (E_RNA) where: Base-Base interactions energy: -385.562 where: short stacking energy: -149.790 Base-Backbone interact. energy: 5.341 local terms energy: -195.584558 where: bonds (distance) C4'-P energy: -39.955 bonds (distance) P-C4' energy: -47.477 flat angles C4'-P-C4' energy: -34.155 flat angles P-C4'-P energy: -32.670 tors. eta vs tors. theta energy: -41.327 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 435 Temperature: 1.350000 Total energy: -701.859168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.859168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.659168 (E_RNA) where: Base-Base interactions energy: -384.716 where: short stacking energy: -150.231 Base-Backbone interact. energy: 3.371 local terms energy: -196.313785 where: bonds (distance) C4'-P energy: -39.752 bonds (distance) P-C4' energy: -46.554 flat angles C4'-P-C4' energy: -35.222 flat angles P-C4'-P energy: -33.879 tors. eta vs tors. theta energy: -40.906 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 436 Temperature: 0.900000 Total energy: -724.764638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.764638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.564638 (E_RNA) where: Base-Base interactions energy: -408.989 where: short stacking energy: -148.875 Base-Backbone interact. energy: 5.375 local terms energy: -196.950320 where: bonds (distance) C4'-P energy: -40.232 bonds (distance) P-C4' energy: -47.943 flat angles C4'-P-C4' energy: -34.311 flat angles P-C4'-P energy: -33.917 tors. eta vs tors. theta energy: -40.547 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 436 Temperature: 0.950000 Total energy: -714.889274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.889274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.689274 (E_RNA) where: Base-Base interactions energy: -398.633 where: short stacking energy: -146.711 Base-Backbone interact. energy: 5.404 local terms energy: -197.460747 where: bonds (distance) C4'-P energy: -39.591 bonds (distance) P-C4' energy: -47.682 flat angles C4'-P-C4' energy: -36.322 flat angles P-C4'-P energy: -30.936 tors. eta vs tors. theta energy: -42.930 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 436 Temperature: 1.000000 Total energy: -715.890497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.890497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.690497 (E_RNA) where: Base-Base interactions energy: -400.339 where: short stacking energy: -157.445 Base-Backbone interact. energy: 5.405 local terms energy: -196.756194 where: bonds (distance) C4'-P energy: -38.749 bonds (distance) P-C4' energy: -47.400 flat angles C4'-P-C4' energy: -33.261 flat angles P-C4'-P energy: -33.277 tors. eta vs tors. theta energy: -44.068 Dist. restrs. and SS energy: -124.200 (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: 3 ===================================== Write number: 436 Temperature: 1.050000 Total energy: -713.043685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.043685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.843685 (E_RNA) where: Base-Base interactions energy: -397.906 where: short stacking energy: -150.774 Base-Backbone interact. energy: 5.401 local terms energy: -196.338465 where: bonds (distance) C4'-P energy: -39.495 bonds (distance) P-C4' energy: -46.998 flat angles C4'-P-C4' energy: -33.801 flat angles P-C4'-P energy: -32.663 tors. eta vs tors. theta energy: -43.381 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 436 Temperature: 1.100000 Total energy: -709.119470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.119470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.919470 (E_RNA) where: Base-Base interactions energy: -394.558 where: short stacking energy: -145.457 Base-Backbone interact. energy: 4.677 local terms energy: -195.038188 where: bonds (distance) C4'-P energy: -39.160 bonds (distance) P-C4' energy: -48.176 flat angles C4'-P-C4' energy: -35.793 flat angles P-C4'-P energy: -31.855 tors. eta vs tors. theta energy: -40.055 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 436 Temperature: 1.150000 Total energy: -715.651084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.651084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.451084 (E_RNA) where: Base-Base interactions energy: -397.013 where: short stacking energy: -155.452 Base-Backbone interact. energy: 4.091 local terms energy: -198.528994 where: bonds (distance) C4'-P energy: -38.572 bonds (distance) P-C4' energy: -47.943 flat angles C4'-P-C4' energy: -33.838 flat angles P-C4'-P energy: -34.740 tors. eta vs tors. theta energy: -43.436 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 436 Temperature: 1.200000 Total energy: -712.337308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.337308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.137308 (E_RNA) where: Base-Base interactions energy: -395.876 where: short stacking energy: -147.407 Base-Backbone interact. energy: 4.909 local terms energy: -197.170681 where: bonds (distance) C4'-P energy: -40.365 bonds (distance) P-C4' energy: -47.263 flat angles C4'-P-C4' energy: -35.119 flat angles P-C4'-P energy: -32.497 tors. eta vs tors. theta energy: -41.928 Dist. restrs. and SS energy: -124.200 (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: 4 ===================================== Write number: 436 Temperature: 1.250000 Total energy: -707.762257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.762257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.562257 (E_RNA) where: Base-Base interactions energy: -392.134 where: short stacking energy: -152.497 Base-Backbone interact. energy: 5.449 local terms energy: -196.877484 where: bonds (distance) C4'-P energy: -39.602 bonds (distance) P-C4' energy: -48.179 flat angles C4'-P-C4' energy: -34.866 flat angles P-C4'-P energy: -32.358 tors. eta vs tors. theta energy: -41.871 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 436 Temperature: 1.300000 Total energy: -707.651593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.651593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.451593 (E_RNA) where: Base-Base interactions energy: -395.182 where: short stacking energy: -149.337 Base-Backbone interact. energy: 5.433 local terms energy: -193.702483 where: bonds (distance) C4'-P energy: -38.324 bonds (distance) P-C4' energy: -46.973 flat angles C4'-P-C4' energy: -34.636 flat angles P-C4'-P energy: -30.185 tors. eta vs tors. theta energy: -43.584 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 436 Temperature: 1.350000 Total energy: -700.476532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.476532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.276532 (E_RNA) where: Base-Base interactions energy: -386.860 where: short stacking energy: -151.243 Base-Backbone interact. energy: 5.368 local terms energy: -194.784739 where: bonds (distance) C4'-P energy: -39.023 bonds (distance) P-C4' energy: -46.998 flat angles C4'-P-C4' energy: -34.647 flat angles P-C4'-P energy: -33.200 tors. eta vs tors. theta energy: -40.916 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 437 Temperature: 0.900000 Total energy: -722.923864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.923864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.723864 (E_RNA) where: Base-Base interactions energy: -408.001 where: short stacking energy: -150.179 Base-Backbone interact. energy: 4.203 local terms energy: -194.926179 where: bonds (distance) C4'-P energy: -40.249 bonds (distance) P-C4' energy: -46.980 flat angles C4'-P-C4' energy: -34.173 flat angles P-C4'-P energy: -32.372 tors. eta vs tors. theta energy: -41.152 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 437 Temperature: 0.950000 Total energy: -714.362317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.362317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.162317 (E_RNA) where: Base-Base interactions energy: -396.185 where: short stacking energy: -152.697 Base-Backbone interact. energy: 5.465 local terms energy: -199.441914 where: bonds (distance) C4'-P energy: -40.278 bonds (distance) P-C4' energy: -47.027 flat angles C4'-P-C4' energy: -36.533 flat angles P-C4'-P energy: -34.146 tors. eta vs tors. theta energy: -41.458 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 437 Temperature: 1.000000 Total energy: -712.681219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.681219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.481219 (E_RNA) where: Base-Base interactions energy: -394.577 where: short stacking energy: -145.742 Base-Backbone interact. energy: 4.733 local terms energy: -198.637903 where: bonds (distance) C4'-P energy: -39.521 bonds (distance) P-C4' energy: -46.998 flat angles C4'-P-C4' energy: -35.987 flat angles P-C4'-P energy: -33.178 tors. eta vs tors. theta energy: -42.954 Dist. restrs. and SS energy: -124.200 (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: 1 ===================================== Write number: 437 Temperature: 1.050000 Total energy: -711.248510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.248510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.048510 (E_RNA) where: Base-Base interactions energy: -397.456 where: short stacking energy: -151.409 Base-Backbone interact. energy: 5.316 local terms energy: -194.907739 where: bonds (distance) C4'-P energy: -38.410 bonds (distance) P-C4' energy: -47.428 flat angles C4'-P-C4' energy: -34.447 flat angles P-C4'-P energy: -32.393 tors. eta vs tors. theta energy: -42.230 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 437 Temperature: 1.100000 Total energy: -708.201048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.201048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.001048 (E_RNA) where: Base-Base interactions energy: -389.670 where: short stacking energy: -138.872 Base-Backbone interact. energy: 5.381 local terms energy: -199.712727 where: bonds (distance) C4'-P energy: -40.170 bonds (distance) P-C4' energy: -47.946 flat angles C4'-P-C4' energy: -36.584 flat angles P-C4'-P energy: -33.372 tors. eta vs tors. theta energy: -41.641 Dist. restrs. and SS energy: -124.200 (S_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: 437 Temperature: 1.150000 Total energy: -711.444314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.444314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.244314 (E_RNA) where: Base-Base interactions energy: -394.749 where: short stacking energy: -144.091 Base-Backbone interact. energy: 5.405 local terms energy: -197.899690 where: bonds (distance) C4'-P energy: -40.240 bonds (distance) P-C4' energy: -47.943 flat angles C4'-P-C4' energy: -36.591 flat angles P-C4'-P energy: -29.766 tors. eta vs tors. theta energy: -43.359 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 437 Temperature: 1.200000 Total energy: -710.741049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.741049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.541049 (E_RNA) where: Base-Base interactions energy: -394.583 where: short stacking energy: -145.331 Base-Backbone interact. energy: 5.352 local terms energy: -197.310663 where: bonds (distance) C4'-P energy: -39.653 bonds (distance) P-C4' energy: -45.565 flat angles C4'-P-C4' energy: -34.495 flat angles P-C4'-P energy: -33.798 tors. eta vs tors. theta energy: -43.800 Dist. restrs. and SS energy: -124.200 (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: 5 ===================================== Write number: 437 Temperature: 1.250000 Total energy: -705.058667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.058667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.858667 (E_RNA) where: Base-Base interactions energy: -391.877 where: short stacking energy: -146.342 Base-Backbone interact. energy: 5.361 local terms energy: -194.341915 where: bonds (distance) C4'-P energy: -40.224 bonds (distance) P-C4' energy: -47.449 flat angles C4'-P-C4' energy: -36.249 flat angles P-C4'-P energy: -30.713 tors. eta vs tors. theta energy: -39.708 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 437 Temperature: 1.300000 Total energy: -709.935151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.935151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.735151 (E_RNA) where: Base-Base interactions energy: -395.394 where: short stacking energy: -152.752 Base-Backbone interact. energy: 5.398 local terms energy: -195.739153 where: bonds (distance) C4'-P energy: -40.124 bonds (distance) P-C4' energy: -44.477 flat angles C4'-P-C4' energy: -36.686 flat angles P-C4'-P energy: -31.639 tors. eta vs tors. theta energy: -42.813 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 437 Temperature: 1.350000 Total energy: -701.326639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.326639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.126639 (E_RNA) where: Base-Base interactions energy: -386.837 where: short stacking energy: -144.314 Base-Backbone interact. energy: 5.177 local terms energy: -195.467078 where: bonds (distance) C4'-P energy: -36.643 bonds (distance) P-C4' energy: -47.707 flat angles C4'-P-C4' energy: -36.383 flat angles P-C4'-P energy: -34.016 tors. eta vs tors. theta energy: -40.718 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 438 Temperature: 0.900000 Total energy: -723.422479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.422479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.222479 (E_RNA) where: Base-Base interactions energy: -404.729 where: short stacking energy: -149.851 Base-Backbone interact. energy: 4.931 local terms energy: -199.424611 where: bonds (distance) C4'-P energy: -40.162 bonds (distance) P-C4' energy: -47.685 flat angles C4'-P-C4' energy: -36.086 flat angles P-C4'-P energy: -33.874 tors. eta vs tors. theta energy: -41.617 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 438 Temperature: 0.950000 Total energy: -707.058074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.058074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.858074 (E_RNA) where: Base-Base interactions energy: -396.936 where: short stacking energy: -156.210 Base-Backbone interact. energy: 5.405 local terms energy: -191.326900 where: bonds (distance) C4'-P energy: -36.680 bonds (distance) P-C4' energy: -46.881 flat angles C4'-P-C4' energy: -31.265 flat angles P-C4'-P energy: -32.841 tors. eta vs tors. theta energy: -43.660 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 438 Temperature: 1.000000 Total energy: -708.439723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.439723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.239723 (E_RNA) where: Base-Base interactions energy: -391.335 where: short stacking energy: -147.877 Base-Backbone interact. energy: 4.743 local terms energy: -197.648185 where: bonds (distance) C4'-P energy: -40.179 bonds (distance) P-C4' energy: -47.259 flat angles C4'-P-C4' energy: -35.340 flat angles P-C4'-P energy: -31.614 tors. eta vs tors. theta energy: -43.256 Dist. restrs. and SS energy: -124.200 (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: 1 ===================================== Write number: 438 Temperature: 1.050000 Total energy: -717.200802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.200802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.000802 (E_RNA) where: Base-Base interactions energy: -402.028 where: short stacking energy: -157.269 Base-Backbone interact. energy: 5.446 local terms energy: -196.419218 where: bonds (distance) C4'-P energy: -39.459 bonds (distance) P-C4' energy: -47.489 flat angles C4'-P-C4' energy: -34.468 flat angles P-C4'-P energy: -32.700 tors. eta vs tors. theta energy: -42.303 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 438 Temperature: 1.100000 Total energy: -713.061274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.061274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.861274 (E_RNA) where: Base-Base interactions energy: -396.330 where: short stacking energy: -154.155 Base-Backbone interact. energy: 5.056 local terms energy: -197.586965 where: bonds (distance) C4'-P energy: -39.839 bonds (distance) P-C4' energy: -48.176 flat angles C4'-P-C4' energy: -36.560 flat angles P-C4'-P energy: -30.964 tors. eta vs tors. theta energy: -42.048 Dist. restrs. and SS energy: -124.200 (S_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: 438 Temperature: 1.150000 Total energy: -706.554823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.554823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.354823 (E_RNA) where: Base-Base interactions energy: -391.865 where: short stacking energy: -141.831 Base-Backbone interact. energy: 5.330 local terms energy: -195.819401 where: bonds (distance) C4'-P energy: -40.232 bonds (distance) P-C4' energy: -47.477 flat angles C4'-P-C4' energy: -32.703 flat angles P-C4'-P energy: -33.059 tors. eta vs tors. theta energy: -42.348 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 438 Temperature: 1.200000 Total energy: -710.287818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.287818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.087818 (E_RNA) where: Base-Base interactions energy: -396.328 where: short stacking energy: -149.372 Base-Backbone interact. energy: 5.334 local terms energy: -195.094432 where: bonds (distance) C4'-P energy: -40.240 bonds (distance) P-C4' energy: -47.689 flat angles C4'-P-C4' energy: -32.831 flat angles P-C4'-P energy: -33.479 tors. eta vs tors. theta energy: -40.856 Dist. restrs. and SS energy: -124.200 (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: 10 ===================================== Write number: 438 Temperature: 1.250000 Total energy: -712.952513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.952513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.752513 (E_RNA) where: Base-Base interactions energy: -398.322 where: short stacking energy: -154.182 Base-Backbone interact. energy: 5.328 local terms energy: -195.758311 where: bonds (distance) C4'-P energy: -38.573 bonds (distance) P-C4' energy: -46.477 flat angles C4'-P-C4' energy: -36.754 flat angles P-C4'-P energy: -30.154 tors. eta vs tors. theta energy: -43.801 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 438 Temperature: 1.300000 Total energy: -706.649119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.649119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.449119 (E_RNA) where: Base-Base interactions energy: -392.478 where: short stacking energy: -149.224 Base-Backbone interact. energy: 5.259 local terms energy: -195.230738 where: bonds (distance) C4'-P energy: -37.443 bonds (distance) P-C4' energy: -47.256 flat angles C4'-P-C4' energy: -34.253 flat angles P-C4'-P energy: -34.949 tors. eta vs tors. theta energy: -41.330 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 438 Temperature: 1.350000 Total energy: -706.461042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.461042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.261042 (E_RNA) where: Base-Base interactions energy: -388.788 where: short stacking energy: -147.361 Base-Backbone interact. energy: 4.885 local terms energy: -198.358315 where: bonds (distance) C4'-P energy: -39.537 bonds (distance) P-C4' energy: -47.946 flat angles C4'-P-C4' energy: -35.487 flat angles P-C4'-P energy: -34.056 tors. eta vs tors. theta energy: -41.333 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 439 Temperature: 0.900000 Total energy: -720.551487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.551487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.351487 (E_RNA) where: Base-Base interactions energy: -402.970 where: short stacking energy: -148.352 Base-Backbone interact. energy: 4.848 local terms energy: -198.229973 where: bonds (distance) C4'-P energy: -39.591 bonds (distance) P-C4' energy: -47.710 flat angles C4'-P-C4' energy: -35.885 flat angles P-C4'-P energy: -33.591 tors. eta vs tors. theta energy: -41.453 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 439 Temperature: 0.950000 Total energy: -714.195330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.195330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.995330 (E_RNA) where: Base-Base interactions energy: -396.737 where: short stacking energy: -149.169 Base-Backbone interact. energy: 5.825 local terms energy: -199.083287 where: bonds (distance) C4'-P energy: -40.464 bonds (distance) P-C4' energy: -47.707 flat angles C4'-P-C4' energy: -36.784 flat angles P-C4'-P energy: -29.864 tors. eta vs tors. theta energy: -44.265 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 439 Temperature: 1.000000 Total energy: -715.845246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.845246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.645246 (E_RNA) where: Base-Base interactions energy: -399.060 where: short stacking energy: -153.895 Base-Backbone interact. energy: 5.186 local terms energy: -197.770439 where: bonds (distance) C4'-P energy: -38.899 bonds (distance) P-C4' energy: -47.682 flat angles C4'-P-C4' energy: -36.053 flat angles P-C4'-P energy: -32.823 tors. eta vs tors. theta energy: -42.314 Dist. restrs. and SS energy: -124.200 (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: 439 Temperature: 1.050000 Total energy: -712.832312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.832312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.632312 (E_RNA) where: Base-Base interactions energy: -395.157 where: short stacking energy: -152.041 Base-Backbone interact. energy: 5.307 local terms energy: -198.781906 where: bonds (distance) C4'-P energy: -37.835 bonds (distance) P-C4' energy: -47.660 flat angles C4'-P-C4' energy: -36.061 flat angles P-C4'-P energy: -34.672 tors. eta vs tors. theta energy: -42.552 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 439 Temperature: 1.100000 Total energy: -717.965658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.965658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.765658 (E_RNA) where: Base-Base interactions energy: -397.993 where: short stacking energy: -152.967 Base-Backbone interact. energy: 4.002 local terms energy: -199.773829 where: bonds (distance) C4'-P energy: -40.224 bonds (distance) P-C4' energy: -47.689 flat angles C4'-P-C4' energy: -33.705 flat angles P-C4'-P energy: -34.094 tors. eta vs tors. theta energy: -44.063 Dist. restrs. and SS energy: -124.200 (S_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: 439 Temperature: 1.150000 Total energy: -710.610006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.610006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.410006 (E_RNA) where: Base-Base interactions energy: -397.449 where: short stacking energy: -152.186 Base-Backbone interact. energy: 5.901 local terms energy: -194.862332 where: bonds (distance) C4'-P energy: -38.874 bonds (distance) P-C4' energy: -45.311 flat angles C4'-P-C4' energy: -34.463 flat angles P-C4'-P energy: -31.145 tors. eta vs tors. theta energy: -45.070 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 439 Temperature: 1.200000 Total energy: -706.923520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.923520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.723520 (E_RNA) where: Base-Base interactions energy: -390.998 where: short stacking energy: -150.768 Base-Backbone interact. energy: 5.545 local terms energy: -197.270655 where: bonds (distance) C4'-P energy: -39.259 bonds (distance) P-C4' energy: -46.480 flat angles C4'-P-C4' energy: -35.730 flat angles P-C4'-P energy: -32.564 tors. eta vs tors. theta energy: -43.237 Dist. restrs. and SS energy: -124.200 (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: 9 ===================================== Write number: 439 Temperature: 1.250000 Total energy: -707.238108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.238108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.038108 (E_RNA) where: Base-Base interactions energy: -391.649 where: short stacking energy: -153.931 Base-Backbone interact. energy: 4.130 local terms energy: -195.519893 where: bonds (distance) C4'-P energy: -39.760 bonds (distance) P-C4' energy: -48.182 flat angles C4'-P-C4' energy: -33.825 flat angles P-C4'-P energy: -30.813 tors. eta vs tors. theta energy: -42.939 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 439 Temperature: 1.300000 Total energy: -705.018022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.018022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.818022 (E_RNA) where: Base-Base interactions energy: -388.474 where: short stacking energy: -150.820 Base-Backbone interact. energy: 5.440 local terms energy: -197.783582 where: bonds (distance) C4'-P energy: -40.001 bonds (distance) P-C4' energy: -48.179 flat angles C4'-P-C4' energy: -35.214 flat angles P-C4'-P energy: -30.824 tors. eta vs tors. theta energy: -43.566 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 439 Temperature: 1.350000 Total energy: -711.834756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.834756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.634756 (E_RNA) where: Base-Base interactions energy: -396.643 where: short stacking energy: -144.272 Base-Backbone interact. energy: 5.322 local terms energy: -196.314642 where: bonds (distance) C4'-P energy: -39.839 bonds (distance) P-C4' energy: -47.499 flat angles C4'-P-C4' energy: -35.666 flat angles P-C4'-P energy: -32.869 tors. eta vs tors. theta energy: -40.442 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 440 Temperature: 0.900000 Total energy: -713.667776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.667776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.467776 (E_RNA) where: Base-Base interactions energy: -396.751 where: short stacking energy: -149.007 Base-Backbone interact. energy: 5.444 local terms energy: -198.160618 where: bonds (distance) C4'-P energy: -40.162 bonds (distance) P-C4' energy: -46.611 flat angles C4'-P-C4' energy: -35.676 flat angles P-C4'-P energy: -33.727 tors. eta vs tors. theta energy: -41.985 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 440 Temperature: 0.950000 Total energy: -720.798161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.798161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.598161 (E_RNA) where: Base-Base interactions energy: -403.572 where: short stacking energy: -147.882 Base-Backbone interact. energy: 5.259 local terms energy: -198.285540 where: bonds (distance) C4'-P energy: -39.752 bonds (distance) P-C4' energy: -48.179 flat angles C4'-P-C4' energy: -35.463 flat angles P-C4'-P energy: -32.848 tors. eta vs tors. theta energy: -42.043 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 440 Temperature: 1.000000 Total energy: -712.274985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.274985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.074985 (E_RNA) where: Base-Base interactions energy: -396.869 where: short stacking energy: -147.341 Base-Backbone interact. energy: 5.694 local terms energy: -196.900010 where: bonds (distance) C4'-P energy: -38.535 bonds (distance) P-C4' energy: -47.263 flat angles C4'-P-C4' energy: -35.104 flat angles P-C4'-P energy: -34.808 tors. eta vs tors. theta energy: -41.190 Dist. restrs. and SS energy: -124.200 (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: 440 Temperature: 1.050000 Total energy: -713.005624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.005624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.805624 (E_RNA) where: Base-Base interactions energy: -395.229 where: short stacking energy: -153.487 Base-Backbone interact. energy: 5.190 local terms energy: -198.766092 where: bonds (distance) C4'-P energy: -37.861 bonds (distance) P-C4' energy: -47.921 flat angles C4'-P-C4' energy: -36.371 flat angles P-C4'-P energy: -33.784 tors. eta vs tors. theta energy: -42.829 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 440 Temperature: 1.100000 Total energy: -718.265181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.265181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.065181 (E_RNA) where: Base-Base interactions energy: -404.778 where: short stacking energy: -150.894 Base-Backbone interact. energy: 5.279 local terms energy: -194.566457 where: bonds (distance) C4'-P energy: -37.918 bonds (distance) P-C4' energy: -47.918 flat angles C4'-P-C4' energy: -33.723 flat angles P-C4'-P energy: -33.591 tors. eta vs tors. theta energy: -41.417 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 440 Temperature: 1.150000 Total energy: -712.546472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.546472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.346472 (E_RNA) where: Base-Base interactions energy: -400.199 where: short stacking energy: -148.554 Base-Backbone interact. energy: 5.008 local terms energy: -193.155922 where: bonds (distance) C4'-P energy: -35.882 bonds (distance) P-C4' energy: -47.263 flat angles C4'-P-C4' energy: -35.912 flat angles P-C4'-P energy: -33.562 tors. eta vs tors. theta energy: -40.538 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 440 Temperature: 1.200000 Total energy: -704.779853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.779853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.579853 (E_RNA) where: Base-Base interactions energy: -393.779 where: short stacking energy: -151.231 Base-Backbone interact. energy: 4.540 local terms energy: -191.341412 where: bonds (distance) C4'-P energy: -38.324 bonds (distance) P-C4' energy: -44.655 flat angles C4'-P-C4' energy: -33.896 flat angles P-C4'-P energy: -31.040 tors. eta vs tors. theta energy: -43.426 Dist. restrs. and SS energy: -124.200 (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: 5 ===================================== Write number: 440 Temperature: 1.250000 Total energy: -711.637342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.637342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.437342 (E_RNA) where: Base-Base interactions energy: -397.026 where: short stacking energy: -151.205 Base-Backbone interact. energy: 5.325 local terms energy: -195.735616 where: bonds (distance) C4'-P energy: -39.843 bonds (distance) P-C4' energy: -46.765 flat angles C4'-P-C4' energy: -37.077 flat angles P-C4'-P energy: -29.578 tors. eta vs tors. theta energy: -42.473 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 440 Temperature: 1.300000 Total energy: -696.823684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.823684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.623684 (E_RNA) where: Base-Base interactions energy: -385.555 where: short stacking energy: -142.300 Base-Backbone interact. energy: 6.001 local terms energy: -193.069719 where: bonds (distance) C4'-P energy: -38.402 bonds (distance) P-C4' energy: -47.220 flat angles C4'-P-C4' energy: -36.514 flat angles P-C4'-P energy: -33.385 tors. eta vs tors. theta energy: -37.549 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 440 Temperature: 1.350000 Total energy: -701.643627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.643627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.443627 (E_RNA) where: Base-Base interactions energy: -387.180 where: short stacking energy: -149.707 Base-Backbone interact. energy: 5.373 local terms energy: -195.636369 where: bonds (distance) C4'-P energy: -38.730 bonds (distance) P-C4' energy: -47.943 flat angles C4'-P-C4' energy: -34.811 flat angles P-C4'-P energy: -33.700 tors. eta vs tors. theta energy: -40.453 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 441 Temperature: 0.900000 Total energy: -716.138210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.138210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.938210 (E_RNA) where: Base-Base interactions energy: -400.054 where: short stacking energy: -146.931 Base-Backbone interact. energy: 5.206 local terms energy: -197.090429 where: bonds (distance) C4'-P energy: -39.893 bonds (distance) P-C4' energy: -46.413 flat angles C4'-P-C4' energy: -35.677 flat angles P-C4'-P energy: -33.884 tors. eta vs tors. theta energy: -41.224 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 441 Temperature: 0.950000 Total energy: -722.162646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.162646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.962646 (E_RNA) where: Base-Base interactions energy: -403.761 where: short stacking energy: -150.004 Base-Backbone interact. energy: 4.805 local terms energy: -199.007014 where: bonds (distance) C4'-P energy: -40.572 bonds (distance) P-C4' energy: -47.452 flat angles C4'-P-C4' energy: -35.405 flat angles P-C4'-P energy: -34.212 tors. eta vs tors. theta energy: -41.366 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 441 Temperature: 1.000000 Total energy: -709.021725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.021725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.821725 (E_RNA) where: Base-Base interactions energy: -392.761 where: short stacking energy: -152.357 Base-Backbone interact. energy: 5.393 local terms energy: -197.453420 where: bonds (distance) C4'-P energy: -39.992 bonds (distance) P-C4' energy: -47.263 flat angles C4'-P-C4' energy: -35.093 flat angles P-C4'-P energy: -34.280 tors. eta vs tors. theta energy: -40.825 Dist. restrs. and SS energy: -124.200 (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: 3 ===================================== Write number: 441 Temperature: 1.050000 Total energy: -718.181681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.181681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.981681 (E_RNA) where: Base-Base interactions energy: -403.100 where: short stacking energy: -146.647 Base-Backbone interact. energy: 5.204 local terms energy: -196.085455 where: bonds (distance) C4'-P energy: -37.425 bonds (distance) P-C4' energy: -47.921 flat angles C4'-P-C4' energy: -35.884 flat angles P-C4'-P energy: -32.969 tors. eta vs tors. theta energy: -41.886 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 441 Temperature: 1.100000 Total energy: -708.278773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.278773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.078773 (E_RNA) where: Base-Base interactions energy: -395.035 where: short stacking energy: -143.696 Base-Backbone interact. energy: 5.422 local terms energy: -194.466319 where: bonds (distance) C4'-P energy: -37.915 bonds (distance) P-C4' energy: -47.231 flat angles C4'-P-C4' energy: -34.935 flat angles P-C4'-P energy: -32.649 tors. eta vs tors. theta energy: -41.736 Dist. restrs. and SS energy: -124.200 (S_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: 441 Temperature: 1.150000 Total energy: -709.760479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.760479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.560479 (E_RNA) where: Base-Base interactions energy: -396.843 where: short stacking energy: -145.828 Base-Backbone interact. energy: 5.268 local terms energy: -193.985130 where: bonds (distance) C4'-P energy: -38.696 bonds (distance) P-C4' energy: -47.657 flat angles C4'-P-C4' energy: -36.409 flat angles P-C4'-P energy: -27.045 tors. eta vs tors. theta energy: -44.178 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 441 Temperature: 1.200000 Total energy: -704.842192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.842192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.642192 (E_RNA) where: Base-Base interactions energy: -388.312 where: short stacking energy: -147.811 Base-Backbone interact. energy: 4.626 local terms energy: -196.955757 where: bonds (distance) C4'-P energy: -39.247 bonds (distance) P-C4' energy: -48.176 flat angles C4'-P-C4' energy: -32.736 flat angles P-C4'-P energy: -34.237 tors. eta vs tors. theta energy: -42.560 Dist. restrs. and SS energy: -124.200 (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: 5 ===================================== Write number: 441 Temperature: 1.250000 Total energy: -704.614201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.614201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.414201 (E_RNA) where: Base-Base interactions energy: -391.976 where: short stacking energy: -144.296 Base-Backbone interact. energy: 5.442 local terms energy: -193.879519 where: bonds (distance) C4'-P energy: -39.363 bonds (distance) P-C4' energy: -47.946 flat angles C4'-P-C4' energy: -33.899 flat angles P-C4'-P energy: -32.854 tors. eta vs tors. theta energy: -39.817 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 441 Temperature: 1.300000 Total energy: -696.987439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.987439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.787439 (E_RNA) where: Base-Base interactions energy: -385.126 where: short stacking energy: -147.599 Base-Backbone interact. energy: 5.308 local terms energy: -192.969192 where: bonds (distance) C4'-P energy: -36.011 bonds (distance) P-C4' energy: -47.481 flat angles C4'-P-C4' energy: -35.652 flat angles P-C4'-P energy: -32.294 tors. eta vs tors. theta energy: -41.532 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 441 Temperature: 1.350000 Total energy: -701.711981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.711981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.511981 (E_RNA) where: Base-Base interactions energy: -392.003 where: short stacking energy: -145.027 Base-Backbone interact. energy: 5.337 local terms energy: -190.846250 where: bonds (distance) C4'-P energy: -39.637 bonds (distance) P-C4' energy: -47.231 flat angles C4'-P-C4' energy: -33.395 flat angles P-C4'-P energy: -30.028 tors. eta vs tors. theta energy: -40.556 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 442 Temperature: 0.900000 Total energy: -722.080102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.080102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.880102 (E_RNA) where: Base-Base interactions energy: -406.337 where: short stacking energy: -147.988 Base-Backbone interact. energy: 5.248 local terms energy: -196.790224 where: bonds (distance) C4'-P energy: -39.823 bonds (distance) P-C4' energy: -48.176 flat angles C4'-P-C4' energy: -34.033 flat angles P-C4'-P energy: -32.447 tors. eta vs tors. theta energy: -42.312 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 442 Temperature: 0.950000 Total energy: -714.949786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.949786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.749786 (E_RNA) where: Base-Base interactions energy: -398.272 where: short stacking energy: -152.286 Base-Backbone interact. energy: 4.745 local terms energy: -197.222835 where: bonds (distance) C4'-P energy: -39.181 bonds (distance) P-C4' energy: -47.685 flat angles C4'-P-C4' energy: -33.895 flat angles P-C4'-P energy: -32.661 tors. eta vs tors. theta energy: -43.800 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 442 Temperature: 1.000000 Total energy: -715.916801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.916801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.716801 (E_RNA) where: Base-Base interactions energy: -394.207 where: short stacking energy: -153.645 Base-Backbone interact. energy: 4.697 local terms energy: -202.206312 where: bonds (distance) C4'-P energy: -40.265 bonds (distance) P-C4' energy: -47.939 flat angles C4'-P-C4' energy: -37.043 flat angles P-C4'-P energy: -34.263 tors. eta vs tors. theta energy: -42.696 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 442 Temperature: 1.050000 Total energy: -708.994954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.994954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.794954 (E_RNA) where: Base-Base interactions energy: -390.345 where: short stacking energy: -152.979 Base-Backbone interact. energy: 5.486 local terms energy: -199.935924 where: bonds (distance) C4'-P energy: -40.464 bonds (distance) P-C4' energy: -47.939 flat angles C4'-P-C4' energy: -34.637 flat angles P-C4'-P energy: -34.011 tors. eta vs tors. theta energy: -42.884 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 442 Temperature: 1.100000 Total energy: -709.862392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.862392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.662392 (E_RNA) where: Base-Base interactions energy: -394.144 where: short stacking energy: -145.690 Base-Backbone interact. energy: 4.811 local terms energy: -196.329390 where: bonds (distance) C4'-P energy: -39.769 bonds (distance) P-C4' energy: -47.027 flat angles C4'-P-C4' energy: -36.630 flat angles P-C4'-P energy: -28.694 tors. eta vs tors. theta energy: -44.210 Dist. restrs. and SS energy: -124.200 (S_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: 442 Temperature: 1.150000 Total energy: -707.404053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.404053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.204053 (E_RNA) where: Base-Base interactions energy: -394.548 where: short stacking energy: -144.552 Base-Backbone interact. energy: 5.413 local terms energy: -194.069004 where: bonds (distance) C4'-P energy: -38.519 bonds (distance) P-C4' energy: -47.489 flat angles C4'-P-C4' energy: -35.257 flat angles P-C4'-P energy: -29.800 tors. eta vs tors. theta energy: -43.005 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 442 Temperature: 1.200000 Total energy: -707.278509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.278509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.078509 (E_RNA) where: Base-Base interactions energy: -391.220 where: short stacking energy: -146.401 Base-Backbone interact. energy: 4.775 local terms energy: -196.633105 where: bonds (distance) C4'-P energy: -38.804 bonds (distance) P-C4' energy: -45.220 flat angles C4'-P-C4' energy: -35.385 flat angles P-C4'-P energy: -34.930 tors. eta vs tors. theta energy: -42.294 Dist. restrs. and SS energy: -124.200 (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: 5 ===================================== Write number: 442 Temperature: 1.250000 Total energy: -709.210961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.210961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.010961 (E_RNA) where: Base-Base interactions energy: -398.031 where: short stacking energy: -147.357 Base-Backbone interact. energy: 6.673 local terms energy: -193.652210 where: bonds (distance) C4'-P energy: -40.224 bonds (distance) P-C4' energy: -46.769 flat angles C4'-P-C4' energy: -34.706 flat angles P-C4'-P energy: -31.549 tors. eta vs tors. theta energy: -40.405 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 442 Temperature: 1.300000 Total energy: -703.463373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.463373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.263373 (E_RNA) where: Base-Base interactions energy: -390.114 where: short stacking energy: -149.466 Base-Backbone interact. energy: 5.306 local terms energy: -194.454629 where: bonds (distance) C4'-P energy: -38.518 bonds (distance) P-C4' energy: -47.220 flat angles C4'-P-C4' energy: -34.531 flat angles P-C4'-P energy: -31.967 tors. eta vs tors. theta energy: -42.219 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 442 Temperature: 1.350000 Total energy: -705.912639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.912639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.712639 (E_RNA) where: Base-Base interactions energy: -396.516 where: short stacking energy: -148.195 Base-Backbone interact. energy: 5.427 local terms energy: -190.623240 where: bonds (distance) C4'-P energy: -35.525 bonds (distance) P-C4' energy: -44.391 flat angles C4'-P-C4' energy: -35.543 flat angles P-C4'-P energy: -32.068 tors. eta vs tors. theta energy: -43.097 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 443 Temperature: 0.900000 Total energy: -719.531892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.531892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.331892 (E_RNA) where: Base-Base interactions energy: -403.495 where: short stacking energy: -148.010 Base-Backbone interact. energy: 5.285 local terms energy: -197.122756 where: bonds (distance) C4'-P energy: -39.753 bonds (distance) P-C4' energy: -47.710 flat angles C4'-P-C4' energy: -36.467 flat angles P-C4'-P energy: -32.539 tors. eta vs tors. theta energy: -40.654 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 443 Temperature: 0.950000 Total energy: -716.420176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.420176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.220176 (E_RNA) where: Base-Base interactions energy: -398.372 where: short stacking energy: -154.382 Base-Backbone interact. energy: 5.434 local terms energy: -199.282134 where: bonds (distance) C4'-P energy: -40.356 bonds (distance) P-C4' energy: -47.424 flat angles C4'-P-C4' energy: -33.854 flat angles P-C4'-P energy: -34.078 tors. eta vs tors. theta energy: -43.569 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 443 Temperature: 1.000000 Total energy: -709.454002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.454002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.254002 (E_RNA) where: Base-Base interactions energy: -391.331 where: short stacking energy: -145.273 Base-Backbone interact. energy: 4.692 local terms energy: -198.614347 where: bonds (distance) C4'-P energy: -39.537 bonds (distance) P-C4' energy: -47.921 flat angles C4'-P-C4' energy: -36.161 flat angles P-C4'-P energy: -33.430 tors. eta vs tors. theta energy: -41.565 Dist. restrs. and SS energy: -124.200 (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: 9 ===================================== Write number: 443 Temperature: 1.050000 Total energy: -708.484216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.484216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.284216 (E_RNA) where: Base-Base interactions energy: -395.326 where: short stacking energy: -145.970 Base-Backbone interact. energy: 4.666 local terms energy: -193.624345 where: bonds (distance) C4'-P energy: -38.341 bonds (distance) P-C4' energy: -46.484 flat angles C4'-P-C4' energy: -36.079 flat angles P-C4'-P energy: -30.879 tors. eta vs tors. theta energy: -41.841 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 443 Temperature: 1.100000 Total energy: -709.615332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.615332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.415332 (E_RNA) where: Base-Base interactions energy: -394.952 where: short stacking energy: -148.487 Base-Backbone interact. energy: 5.126 local terms energy: -195.589158 where: bonds (distance) C4'-P energy: -39.379 bonds (distance) P-C4' energy: -44.753 flat angles C4'-P-C4' energy: -35.001 flat angles P-C4'-P energy: -32.748 tors. eta vs tors. theta energy: -43.708 Dist. restrs. and SS energy: -124.200 (S_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: 443 Temperature: 1.150000 Total energy: -705.698967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.698967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.498967 (E_RNA) where: Base-Base interactions energy: -388.229 where: short stacking energy: -152.599 Base-Backbone interact. energy: 5.924 local terms energy: -199.193662 where: bonds (distance) C4'-P energy: -39.069 bonds (distance) P-C4' energy: -47.921 flat angles C4'-P-C4' energy: -36.728 flat angles P-C4'-P energy: -33.068 tors. eta vs tors. theta energy: -42.407 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 443 Temperature: 1.200000 Total energy: -709.349315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.349315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.149315 (E_RNA) where: Base-Base interactions energy: -395.715 where: short stacking energy: -144.661 Base-Backbone interact. energy: 5.200 local terms energy: -194.634003 where: bonds (distance) C4'-P energy: -40.464 bonds (distance) P-C4' energy: -46.765 flat angles C4'-P-C4' energy: -36.164 flat angles P-C4'-P energy: -30.171 tors. eta vs tors. theta energy: -41.070 Dist. restrs. and SS energy: -124.200 (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: 4 ===================================== Write number: 443 Temperature: 1.250000 Total energy: -711.775574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.775574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.575574 (E_RNA) where: Base-Base interactions energy: -398.590 where: short stacking energy: -147.875 Base-Backbone interact. energy: 5.336 local terms energy: -194.322375 where: bonds (distance) C4'-P energy: -37.220 bonds (distance) P-C4' energy: -47.943 flat angles C4'-P-C4' energy: -35.259 flat angles P-C4'-P energy: -32.084 tors. eta vs tors. theta energy: -41.816 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 443 Temperature: 1.300000 Total energy: -702.172987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.172987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.972987 (E_RNA) where: Base-Base interactions energy: -382.563 where: short stacking energy: -144.738 Base-Backbone interact. energy: 4.128 local terms energy: -199.538205 where: bonds (distance) C4'-P energy: -39.317 bonds (distance) P-C4' energy: -48.176 flat angles C4'-P-C4' energy: -35.429 flat angles P-C4'-P energy: -33.840 tors. eta vs tors. theta energy: -42.777 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 443 Temperature: 1.350000 Total energy: -694.160544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.160544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.960544 (E_RNA) where: Base-Base interactions energy: -385.246 where: short stacking energy: -148.246 Base-Backbone interact. energy: 5.477 local terms energy: -190.191375 where: bonds (distance) C4'-P energy: -39.814 bonds (distance) P-C4' energy: -46.357 flat angles C4'-P-C4' energy: -34.552 flat angles P-C4'-P energy: -27.237 tors. eta vs tors. theta energy: -42.231 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 444 Temperature: 0.900000 Total energy: -724.316698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.316698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.116698 (E_RNA) where: Base-Base interactions energy: -411.189 where: short stacking energy: -149.305 Base-Backbone interact. energy: 5.383 local terms energy: -194.310351 where: bonds (distance) C4'-P energy: -40.249 bonds (distance) P-C4' energy: -47.449 flat angles C4'-P-C4' energy: -32.376 flat angles P-C4'-P energy: -32.773 tors. eta vs tors. theta energy: -41.464 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 444 Temperature: 0.950000 Total energy: -713.624358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.624358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.424358 (E_RNA) where: Base-Base interactions energy: -395.006 where: short stacking energy: -152.096 Base-Backbone interact. energy: 4.667 local terms energy: -199.085015 where: bonds (distance) C4'-P energy: -40.232 bonds (distance) P-C4' energy: -47.946 flat angles C4'-P-C4' energy: -35.925 flat angles P-C4'-P energy: -33.806 tors. eta vs tors. theta energy: -41.176 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 444 Temperature: 1.000000 Total energy: -711.431735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.431735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.231735 (E_RNA) where: Base-Base interactions energy: -392.619 where: short stacking energy: -150.727 Base-Backbone interact. energy: 5.406 local terms energy: -200.019389 where: bonds (distance) C4'-P energy: -40.133 bonds (distance) P-C4' energy: -47.259 flat angles C4'-P-C4' energy: -33.736 flat angles P-C4'-P energy: -33.962 tors. eta vs tors. theta energy: -44.930 Dist. restrs. and SS energy: -124.200 (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: 6 ===================================== Write number: 444 Temperature: 1.050000 Total energy: -706.753144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.753144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.553144 (E_RNA) where: Base-Base interactions energy: -393.893 where: short stacking energy: -149.857 Base-Backbone interact. energy: 5.408 local terms energy: -194.067859 where: bonds (distance) C4'-P energy: -37.786 bonds (distance) P-C4' energy: -48.176 flat angles C4'-P-C4' energy: -34.248 flat angles P-C4'-P energy: -31.487 tors. eta vs tors. theta energy: -42.372 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 444 Temperature: 1.100000 Total energy: -712.075822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.075822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.875822 (E_RNA) where: Base-Base interactions energy: -398.781 where: short stacking energy: -151.411 Base-Backbone interact. energy: 5.400 local terms energy: -194.495321 where: bonds (distance) C4'-P energy: -37.773 bonds (distance) P-C4' energy: -46.812 flat angles C4'-P-C4' energy: -34.519 flat angles P-C4'-P energy: -31.986 tors. eta vs tors. theta energy: -43.406 Dist. restrs. and SS energy: -124.200 (S_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: 444 Temperature: 1.150000 Total energy: -705.420879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.420879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.220879 (E_RNA) where: Base-Base interactions energy: -390.215 where: short stacking energy: -151.516 Base-Backbone interact. energy: 5.212 local terms energy: -196.217860 where: bonds (distance) C4'-P energy: -38.287 bonds (distance) P-C4' energy: -48.176 flat angles C4'-P-C4' energy: -35.601 flat angles P-C4'-P energy: -32.303 tors. eta vs tors. theta energy: -41.851 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 444 Temperature: 1.200000 Total energy: -711.498709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.498709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.298709 (E_RNA) where: Base-Base interactions energy: -395.984 where: short stacking energy: -147.762 Base-Backbone interact. energy: 5.332 local terms energy: -196.647470 where: bonds (distance) C4'-P energy: -37.657 bonds (distance) P-C4' energy: -47.946 flat angles C4'-P-C4' energy: -35.246 flat angles P-C4'-P energy: -33.643 tors. eta vs tors. theta energy: -42.156 Dist. restrs. and SS energy: -124.200 (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: 1 ===================================== Write number: 444 Temperature: 1.250000 Total energy: -704.150197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.150197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.950197 (E_RNA) where: Base-Base interactions energy: -391.791 where: short stacking energy: -148.492 Base-Backbone interact. energy: 5.458 local terms energy: -193.617214 where: bonds (distance) C4'-P energy: -37.951 bonds (distance) P-C4' energy: -47.689 flat angles C4'-P-C4' energy: -36.445 flat angles P-C4'-P energy: -28.328 tors. eta vs tors. theta energy: -43.204 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 444 Temperature: 1.300000 Total energy: -708.087734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.087734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.887734 (E_RNA) where: Base-Base interactions energy: -396.938 where: short stacking energy: -145.639 Base-Backbone interact. energy: 5.312 local terms energy: -192.262531 where: bonds (distance) C4'-P energy: -39.459 bonds (distance) P-C4' energy: -45.437 flat angles C4'-P-C4' energy: -35.599 flat angles P-C4'-P energy: -31.410 tors. eta vs tors. theta energy: -40.358 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 444 Temperature: 1.350000 Total energy: -703.099190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.099190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.899190 (E_RNA) where: Base-Base interactions energy: -394.237 where: short stacking energy: -153.779 Base-Backbone interact. energy: 6.282 local terms energy: -190.944661 where: bonds (distance) C4'-P energy: -33.923 bonds (distance) P-C4' energy: -46.614 flat angles C4'-P-C4' energy: -35.707 flat angles P-C4'-P energy: -32.068 tors. eta vs tors. theta energy: -42.632 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 445 Temperature: 0.900000 Total energy: -724.586233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.586233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.386233 (E_RNA) where: Base-Base interactions energy: -410.599 where: short stacking energy: -149.651 Base-Backbone interact. energy: 4.762 local terms energy: -194.549929 where: bonds (distance) C4'-P energy: -39.032 bonds (distance) P-C4' energy: -47.452 flat angles C4'-P-C4' energy: -35.213 flat angles P-C4'-P energy: -32.573 tors. eta vs tors. theta energy: -40.280 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 445 Temperature: 0.950000 Total energy: -714.948771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.948771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.748771 (E_RNA) where: Base-Base interactions energy: -397.556 where: short stacking energy: -154.536 Base-Backbone interact. energy: 5.425 local terms energy: -198.618730 where: bonds (distance) C4'-P energy: -39.015 bonds (distance) P-C4' energy: -47.689 flat angles C4'-P-C4' energy: -36.254 flat angles P-C4'-P energy: -32.722 tors. eta vs tors. theta energy: -42.940 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 445 Temperature: 1.000000 Total energy: -717.092621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.092621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.892621 (E_RNA) where: Base-Base interactions energy: -397.775 where: short stacking energy: -155.328 Base-Backbone interact. energy: 5.335 local terms energy: -200.452589 where: bonds (distance) C4'-P energy: -40.170 bonds (distance) P-C4' energy: -46.794 flat angles C4'-P-C4' energy: -36.373 flat angles P-C4'-P energy: -33.444 tors. eta vs tors. theta energy: -43.672 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 445 Temperature: 1.050000 Total energy: -712.545492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.545492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.345492 (E_RNA) where: Base-Base interactions energy: -399.950 where: short stacking energy: -155.068 Base-Backbone interact. energy: 5.443 local terms energy: -193.837989 where: bonds (distance) C4'-P energy: -37.392 bonds (distance) P-C4' energy: -47.171 flat angles C4'-P-C4' energy: -35.666 flat angles P-C4'-P energy: -31.013 tors. eta vs tors. theta energy: -42.597 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 445 Temperature: 1.100000 Total energy: -711.813466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.813466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.613466 (E_RNA) where: Base-Base interactions energy: -392.545 where: short stacking energy: -151.127 Base-Backbone interact. energy: 4.910 local terms energy: -199.978711 where: bonds (distance) C4'-P energy: -39.885 bonds (distance) P-C4' energy: -48.176 flat angles C4'-P-C4' energy: -35.949 flat angles P-C4'-P energy: -32.948 tors. eta vs tors. theta energy: -43.021 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 445 Temperature: 1.150000 Total energy: -710.052690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.052690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.852690 (E_RNA) where: Base-Base interactions energy: -392.437 where: short stacking energy: -152.660 Base-Backbone interact. energy: 2.502 local terms energy: -195.918038 where: bonds (distance) C4'-P energy: -37.737 bonds (distance) P-C4' energy: -46.318 flat angles C4'-P-C4' energy: -36.240 flat angles P-C4'-P energy: -33.391 tors. eta vs tors. theta energy: -42.232 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 445 Temperature: 1.200000 Total energy: -708.873364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.873364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.673364 (E_RNA) where: Base-Base interactions energy: -394.920 where: short stacking energy: -145.985 Base-Backbone interact. energy: 6.537 local terms energy: -196.289861 where: bonds (distance) C4'-P energy: -39.876 bonds (distance) P-C4' energy: -47.943 flat angles C4'-P-C4' energy: -35.445 flat angles P-C4'-P energy: -33.536 tors. eta vs tors. theta energy: -39.489 Dist. restrs. and SS energy: -124.200 (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: 5 ===================================== Write number: 445 Temperature: 1.250000 Total energy: -701.646064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.646064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.446064 (E_RNA) where: Base-Base interactions energy: -384.881 where: short stacking energy: -144.691 Base-Backbone interact. energy: 3.571 local terms energy: -196.136016 where: bonds (distance) C4'-P energy: -37.347 bonds (distance) P-C4' energy: -46.643 flat angles C4'-P-C4' energy: -35.940 flat angles P-C4'-P energy: -34.065 tors. eta vs tors. theta energy: -42.141 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 445 Temperature: 1.300000 Total energy: -704.145229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.145229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.945229 (E_RNA) where: Base-Base interactions energy: -389.665 where: short stacking energy: -146.457 Base-Backbone interact. energy: 6.739 local terms energy: -197.019289 where: bonds (distance) C4'-P energy: -38.982 bonds (distance) P-C4' energy: -47.231 flat angles C4'-P-C4' energy: -35.411 flat angles P-C4'-P energy: -33.520 tors. eta vs tors. theta energy: -41.874 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 445 Temperature: 1.350000 Total energy: -701.587805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.587805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.387805 (E_RNA) where: Base-Base interactions energy: -389.925 where: short stacking energy: -144.888 Base-Backbone interact. energy: 5.297 local terms energy: -192.759634 where: bonds (distance) C4'-P energy: -40.240 bonds (distance) P-C4' energy: -46.462 flat angles C4'-P-C4' energy: -34.101 flat angles P-C4'-P energy: -33.726 tors. eta vs tors. theta energy: -38.231 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 446 Temperature: 0.900000 Total energy: -718.744816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.744816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.544816 (E_RNA) where: Base-Base interactions energy: -405.253 where: short stacking energy: -149.106 Base-Backbone interact. energy: 6.333 local terms energy: -195.624966 where: bonds (distance) C4'-P energy: -40.356 bonds (distance) P-C4' energy: -46.136 flat angles C4'-P-C4' energy: -34.377 flat angles P-C4'-P energy: -31.131 tors. eta vs tors. theta energy: -43.625 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 446 Temperature: 0.950000 Total energy: -717.324221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.324221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.124221 (E_RNA) where: Base-Base interactions energy: -402.691 where: short stacking energy: -147.304 Base-Backbone interact. energy: 5.274 local terms energy: -195.706553 where: bonds (distance) C4'-P energy: -39.405 bonds (distance) P-C4' energy: -48.172 flat angles C4'-P-C4' energy: -34.928 flat angles P-C4'-P energy: -33.286 tors. eta vs tors. theta energy: -39.916 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 446 Temperature: 1.000000 Total energy: -715.946068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.946068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.746068 (E_RNA) where: Base-Base interactions energy: -398.701 where: short stacking energy: -153.035 Base-Backbone interact. energy: 5.320 local terms energy: -198.365452 where: bonds (distance) C4'-P energy: -39.637 bonds (distance) P-C4' energy: -46.906 flat angles C4'-P-C4' energy: -36.905 flat angles P-C4'-P energy: -32.030 tors. eta vs tors. theta energy: -42.888 Dist. restrs. and SS energy: -124.200 (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: 3 ===================================== Write number: 446 Temperature: 1.050000 Total energy: -710.506469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.506469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.306469 (E_RNA) where: Base-Base interactions energy: -396.220 where: short stacking energy: -147.463 Base-Backbone interact. energy: 5.381 local terms energy: -195.467098 where: bonds (distance) C4'-P energy: -39.690 bonds (distance) P-C4' energy: -47.682 flat angles C4'-P-C4' energy: -34.815 flat angles P-C4'-P energy: -32.685 tors. eta vs tors. theta energy: -40.595 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 446 Temperature: 1.100000 Total energy: -710.483836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.483836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.283836 (E_RNA) where: Base-Base interactions energy: -391.965 where: short stacking energy: -148.618 Base-Backbone interact. energy: 5.000 local terms energy: -199.317967 where: bonds (distance) C4'-P energy: -40.046 bonds (distance) P-C4' energy: -45.899 flat angles C4'-P-C4' energy: -37.182 flat angles P-C4'-P energy: -33.507 tors. eta vs tors. theta energy: -42.684 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 446 Temperature: 1.150000 Total energy: -711.074827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.074827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.874827 (E_RNA) where: Base-Base interactions energy: -394.661 where: short stacking energy: -151.219 Base-Backbone interact. energy: 4.689 local terms energy: -196.902952 where: bonds (distance) C4'-P energy: -38.155 bonds (distance) P-C4' energy: -47.167 flat angles C4'-P-C4' energy: -36.220 flat angles P-C4'-P energy: -33.284 tors. eta vs tors. theta energy: -42.076 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 446 Temperature: 1.200000 Total energy: -709.094388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.094388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.894388 (E_RNA) where: Base-Base interactions energy: -401.687 where: short stacking energy: -149.796 Base-Backbone interact. energy: 6.186 local terms energy: -189.393049 where: bonds (distance) C4'-P energy: -39.690 bonds (distance) P-C4' energy: -46.382 flat angles C4'-P-C4' energy: -31.448 flat angles P-C4'-P energy: -32.649 tors. eta vs tors. theta energy: -39.225 Dist. restrs. and SS energy: -124.200 (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: 446 Temperature: 1.250000 Total energy: -705.160842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.160842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.960842 (E_RNA) where: Base-Base interactions energy: -389.644 where: short stacking energy: -153.424 Base-Backbone interact. energy: 5.404 local terms energy: -196.720999 where: bonds (distance) C4'-P energy: -39.938 bonds (distance) P-C4' energy: -47.707 flat angles C4'-P-C4' energy: -34.108 flat angles P-C4'-P energy: -32.068 tors. eta vs tors. theta energy: -42.900 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 446 Temperature: 1.300000 Total energy: -711.129131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.129131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.929131 (E_RNA) where: Base-Base interactions energy: -393.820 where: short stacking energy: -150.850 Base-Backbone interact. energy: 3.936 local terms energy: -197.045056 where: bonds (distance) C4'-P energy: -39.521 bonds (distance) P-C4' energy: -47.946 flat angles C4'-P-C4' energy: -36.152 flat angles P-C4'-P energy: -33.512 tors. eta vs tors. theta energy: -39.915 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 446 Temperature: 1.350000 Total energy: -703.055381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.055381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.855381 (E_RNA) where: Base-Base interactions energy: -392.249 where: short stacking energy: -152.753 Base-Backbone interact. energy: 5.272 local terms energy: -191.878140 where: bonds (distance) C4'-P energy: -36.300 bonds (distance) P-C4' energy: -45.216 flat angles C4'-P-C4' energy: -33.509 flat angles P-C4'-P energy: -33.827 tors. eta vs tors. theta energy: -43.026 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 447 Temperature: 0.900000 Total energy: -723.420709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.420709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.220709 (E_RNA) where: Base-Base interactions energy: -408.685 where: short stacking energy: -149.267 Base-Backbone interact. energy: 5.227 local terms energy: -195.762145 where: bonds (distance) C4'-P energy: -37.557 bonds (distance) P-C4' energy: -47.660 flat angles C4'-P-C4' energy: -36.307 flat angles P-C4'-P energy: -32.404 tors. eta vs tors. theta energy: -41.833 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 447 Temperature: 0.950000 Total energy: -717.267645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.267645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.067645 (E_RNA) where: Base-Base interactions energy: -399.474 where: short stacking energy: -154.843 Base-Backbone interact. energy: 5.336 local terms energy: -198.929894 where: bonds (distance) C4'-P energy: -39.259 bonds (distance) P-C4' energy: -47.921 flat angles C4'-P-C4' energy: -35.292 flat angles P-C4'-P energy: -33.400 tors. eta vs tors. theta energy: -43.057 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 447 Temperature: 1.000000 Total energy: -722.141551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.141551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.941551 (E_RNA) where: Base-Base interactions energy: -406.537 where: short stacking energy: -147.511 Base-Backbone interact. energy: 5.275 local terms energy: -196.679844 where: bonds (distance) C4'-P energy: -40.063 bonds (distance) P-C4' energy: -47.266 flat angles C4'-P-C4' energy: -34.518 flat angles P-C4'-P energy: -31.431 tors. eta vs tors. theta energy: -43.402 Dist. restrs. and SS energy: -124.200 (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: 6 ===================================== Write number: 447 Temperature: 1.050000 Total energy: -708.886240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.886240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.686240 (E_RNA) where: Base-Base interactions energy: -396.023 where: short stacking energy: -151.159 Base-Backbone interact. energy: 5.305 local terms energy: -193.968002 where: bonds (distance) C4'-P energy: -38.518 bonds (distance) P-C4' energy: -44.916 flat angles C4'-P-C4' energy: -35.456 flat angles P-C4'-P energy: -31.902 tors. eta vs tors. theta energy: -43.176 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 447 Temperature: 1.100000 Total energy: -706.112216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.112216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.912216 (E_RNA) where: Base-Base interactions energy: -389.646 where: short stacking energy: -146.199 Base-Backbone interact. energy: 5.319 local terms energy: -197.585092 where: bonds (distance) C4'-P energy: -38.697 bonds (distance) P-C4' energy: -47.915 flat angles C4'-P-C4' energy: -35.167 flat angles P-C4'-P energy: -33.133 tors. eta vs tors. theta energy: -42.674 Dist. restrs. and SS energy: -124.200 (S_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: -712.856233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.856233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.656233 (E_RNA) where: Base-Base interactions energy: -398.131 where: short stacking energy: -154.985 Base-Backbone interact. energy: 5.357 local terms energy: -195.882276 where: bonds (distance) C4'-P energy: -39.583 bonds (distance) P-C4' energy: -45.099 flat angles C4'-P-C4' energy: -35.296 flat angles P-C4'-P energy: -32.564 tors. eta vs tors. theta energy: -43.341 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 447 Temperature: 1.200000 Total energy: -703.861519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.861519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.661519 (E_RNA) where: Base-Base interactions energy: -389.431 where: short stacking energy: -153.096 Base-Backbone interact. energy: 6.847 local terms energy: -197.078134 where: bonds (distance) C4'-P energy: -39.761 bonds (distance) P-C4' energy: -46.483 flat angles C4'-P-C4' energy: -35.294 flat angles P-C4'-P energy: -32.474 tors. eta vs tors. theta energy: -43.067 Dist. restrs. and SS energy: -124.200 (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: 10 ===================================== Write number: 447 Temperature: 1.250000 Total energy: -706.627363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.627363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.427363 (E_RNA) where: Base-Base interactions energy: -394.448 where: short stacking energy: -149.027 Base-Backbone interact. energy: 4.902 local terms energy: -192.881563 where: bonds (distance) C4'-P energy: -38.957 bonds (distance) P-C4' energy: -44.770 flat angles C4'-P-C4' energy: -32.484 flat angles P-C4'-P energy: -31.926 tors. eta vs tors. theta energy: -44.744 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 447 Temperature: 1.300000 Total energy: -698.027968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.027968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.827968 (E_RNA) where: Base-Base interactions energy: -385.544 where: short stacking energy: -148.185 Base-Backbone interact. energy: 5.343 local terms energy: -193.626842 where: bonds (distance) C4'-P energy: -38.576 bonds (distance) P-C4' energy: -45.430 flat angles C4'-P-C4' energy: -34.814 flat angles P-C4'-P energy: -34.159 tors. eta vs tors. theta energy: -40.648 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 447 Temperature: 1.350000 Total energy: -692.300142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.300142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.100142 (E_RNA) where: Base-Base interactions energy: -383.653 where: short stacking energy: -145.867 Base-Backbone interact. energy: 9.632 local terms energy: -194.079156 where: bonds (distance) C4'-P energy: -40.240 bonds (distance) P-C4' energy: -46.643 flat angles C4'-P-C4' energy: -36.566 flat angles P-C4'-P energy: -29.417 tors. eta vs tors. theta energy: -41.213 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 448 Temperature: 0.900000 Total energy: -713.997804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.997804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.797804 (E_RNA) where: Base-Base interactions energy: -403.609 where: short stacking energy: -148.089 Base-Backbone interact. energy: 5.300 local terms energy: -191.488991 where: bonds (distance) C4'-P energy: -38.650 bonds (distance) P-C4' energy: -46.977 flat angles C4'-P-C4' energy: -33.281 flat angles P-C4'-P energy: -33.055 tors. eta vs tors. theta energy: -39.526 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 448 Temperature: 0.950000 Total energy: -719.668336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.668336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.468336 (E_RNA) where: Base-Base interactions energy: -403.675 where: short stacking energy: -150.076 Base-Backbone interact. energy: 5.229 local terms energy: -197.021781 where: bonds (distance) C4'-P energy: -39.885 bonds (distance) P-C4' energy: -47.685 flat angles C4'-P-C4' energy: -36.639 flat angles P-C4'-P energy: -31.147 tors. eta vs tors. theta energy: -41.665 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 448 Temperature: 1.000000 Total energy: -711.204288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.204288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.004288 (E_RNA) where: Base-Base interactions energy: -397.870 where: short stacking energy: -150.885 Base-Backbone interact. energy: 5.434 local terms energy: -194.568122 where: bonds (distance) C4'-P energy: -38.766 bonds (distance) P-C4' energy: -46.713 flat angles C4'-P-C4' energy: -35.979 flat angles P-C4'-P energy: -29.137 tors. eta vs tors. theta energy: -43.973 Dist. restrs. and SS energy: -124.200 (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: 7 ===================================== Write number: 448 Temperature: 1.050000 Total energy: -710.776440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.776440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.576440 (E_RNA) where: Base-Base interactions energy: -395.093 where: short stacking energy: -152.886 Base-Backbone interact. energy: 5.337 local terms energy: -196.820959 where: bonds (distance) C4'-P energy: -40.580 bonds (distance) P-C4' energy: -47.943 flat angles C4'-P-C4' energy: -34.800 flat angles P-C4'-P energy: -31.392 tors. eta vs tors. theta energy: -42.107 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 448 Temperature: 1.100000 Total energy: -711.262874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.262874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.062874 (E_RNA) where: Base-Base interactions energy: -392.585 where: short stacking energy: -150.377 Base-Backbone interact. energy: 4.317 local terms energy: -198.794654 where: bonds (distance) C4'-P energy: -39.930 bonds (distance) P-C4' energy: -47.946 flat angles C4'-P-C4' energy: -35.338 flat angles P-C4'-P energy: -32.622 tors. eta vs tors. theta energy: -42.958 Dist. restrs. and SS energy: -124.200 (S_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: 448 Temperature: 1.150000 Total energy: -708.042133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.042133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.842133 (E_RNA) where: Base-Base interactions energy: -393.171 where: short stacking energy: -151.488 Base-Backbone interact. energy: 5.336 local terms energy: -196.006838 where: bonds (distance) C4'-P energy: -37.222 bonds (distance) P-C4' energy: -47.452 flat angles C4'-P-C4' energy: -34.207 flat angles P-C4'-P energy: -33.392 tors. eta vs tors. theta energy: -43.733 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 448 Temperature: 1.200000 Total energy: -707.305844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.305844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.105844 (E_RNA) where: Base-Base interactions energy: -394.429 where: short stacking energy: -153.700 Base-Backbone interact. energy: 5.250 local terms energy: -193.926613 where: bonds (distance) C4'-P energy: -38.125 bonds (distance) P-C4' energy: -45.922 flat angles C4'-P-C4' energy: -35.816 flat angles P-C4'-P energy: -30.918 tors. eta vs tors. theta energy: -43.146 Dist. restrs. and SS energy: -124.200 (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: 4 ===================================== Write number: 448 Temperature: 1.250000 Total energy: -698.327238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.327238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.127238 (E_RNA) where: Base-Base interactions energy: -384.355 where: short stacking energy: -147.052 Base-Backbone interact. energy: 5.215 local terms energy: -194.987076 where: bonds (distance) C4'-P energy: -39.893 bonds (distance) P-C4' energy: -47.682 flat angles C4'-P-C4' energy: -34.664 flat angles P-C4'-P energy: -31.291 tors. eta vs tors. theta energy: -41.457 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 448 Temperature: 1.300000 Total energy: -702.888862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.888862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.688862 (E_RNA) where: Base-Base interactions energy: -390.809 where: short stacking energy: -147.853 Base-Backbone interact. energy: 5.291 local terms energy: -193.170889 where: bonds (distance) C4'-P energy: -39.156 bonds (distance) P-C4' energy: -47.424 flat angles C4'-P-C4' energy: -34.120 flat angles P-C4'-P energy: -32.767 tors. eta vs tors. theta energy: -39.704 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 448 Temperature: 1.350000 Total energy: -707.192516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.192516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.992516 (E_RNA) where: Base-Base interactions energy: -390.703 where: short stacking energy: -147.617 Base-Backbone interact. energy: 5.313 local terms energy: -197.602314 where: bonds (distance) C4'-P energy: -40.356 bonds (distance) P-C4' energy: -48.179 flat angles C4'-P-C4' energy: -35.474 flat angles P-C4'-P energy: -32.824 tors. eta vs tors. theta energy: -40.769 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 449 Temperature: 0.900000 Total energy: -718.075894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.075894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.875894 (E_RNA) where: Base-Base interactions energy: -400.352 where: short stacking energy: -155.215 Base-Backbone interact. energy: 5.318 local terms energy: -198.842672 where: bonds (distance) C4'-P energy: -39.495 bonds (distance) P-C4' energy: -47.921 flat angles C4'-P-C4' energy: -36.130 flat angles P-C4'-P energy: -32.538 tors. eta vs tors. theta energy: -42.758 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 449 Temperature: 0.950000 Total energy: -709.367699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.367699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.167699 (E_RNA) where: Base-Base interactions energy: -392.114 where: short stacking energy: -145.648 Base-Backbone interact. energy: 5.447 local terms energy: -198.500703 where: bonds (distance) C4'-P energy: -40.054 bonds (distance) P-C4' energy: -47.946 flat angles C4'-P-C4' energy: -35.045 flat angles P-C4'-P energy: -33.859 tors. eta vs tors. theta energy: -41.596 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 449 Temperature: 1.000000 Total energy: -716.320600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.320600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.120600 (E_RNA) where: Base-Base interactions energy: -398.859 where: short stacking energy: -154.932 Base-Backbone interact. energy: 5.443 local terms energy: -198.705129 where: bonds (distance) C4'-P energy: -40.249 bonds (distance) P-C4' energy: -47.452 flat angles C4'-P-C4' energy: -32.963 flat angles P-C4'-P energy: -32.820 tors. eta vs tors. theta energy: -45.221 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 449 Temperature: 1.050000 Total energy: -716.497109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.497109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.297109 (E_RNA) where: Base-Base interactions energy: -399.156 where: short stacking energy: -154.933 Base-Backbone interact. energy: 5.124 local terms energy: -198.265241 where: bonds (distance) C4'-P energy: -40.249 bonds (distance) P-C4' energy: -47.424 flat angles C4'-P-C4' energy: -35.692 flat angles P-C4'-P energy: -32.477 tors. eta vs tors. theta energy: -42.424 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 449 Temperature: 1.100000 Total energy: -712.677051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.677051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.477051 (E_RNA) where: Base-Base interactions energy: -394.909 where: short stacking energy: -152.989 Base-Backbone interact. energy: 4.709 local terms energy: -198.277563 where: bonds (distance) C4'-P energy: -37.677 bonds (distance) P-C4' energy: -46.872 flat angles C4'-P-C4' energy: -36.635 flat angles P-C4'-P energy: -34.489 tors. eta vs tors. theta energy: -42.604 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. 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: -708.221893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.221893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.021893 (E_RNA) where: Base-Base interactions energy: -391.944 where: short stacking energy: -148.138 Base-Backbone interact. energy: 5.333 local terms energy: -197.411150 where: bonds (distance) C4'-P energy: -39.106 bonds (distance) P-C4' energy: -47.002 flat angles C4'-P-C4' energy: -36.070 flat angles P-C4'-P energy: -34.242 tors. eta vs tors. theta energy: -40.991 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 449 Temperature: 1.200000 Total energy: -707.529016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.529016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.329016 (E_RNA) where: Base-Base interactions energy: -394.180 where: short stacking energy: -142.193 Base-Backbone interact. energy: 5.161 local terms energy: -194.309548 where: bonds (distance) C4'-P energy: -39.297 bonds (distance) P-C4' energy: -48.176 flat angles C4'-P-C4' energy: -34.925 flat angles P-C4'-P energy: -33.012 tors. eta vs tors. theta energy: -38.899 Dist. restrs. and SS energy: -124.200 (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: 1 ===================================== Write number: 449 Temperature: 1.250000 Total energy: -709.064607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.064607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.864607 (E_RNA) where: Base-Base interactions energy: -394.499 where: short stacking energy: -153.968 Base-Backbone interact. energy: 5.369 local terms energy: -195.734696 where: bonds (distance) C4'-P energy: -39.645 bonds (distance) P-C4' energy: -43.729 flat angles C4'-P-C4' energy: -35.564 flat angles P-C4'-P energy: -34.685 tors. eta vs tors. theta energy: -42.112 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 449 Temperature: 1.300000 Total energy: -707.388794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.388794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.188794 (E_RNA) where: Base-Base interactions energy: -393.077 where: short stacking energy: -150.103 Base-Backbone interact. energy: 5.345 local terms energy: -195.456364 where: bonds (distance) C4'-P energy: -37.773 bonds (distance) P-C4' energy: -46.977 flat angles C4'-P-C4' energy: -36.902 flat angles P-C4'-P energy: -31.333 tors. eta vs tors. theta energy: -42.472 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 449 Temperature: 1.350000 Total energy: -702.152549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.152549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.952549 (E_RNA) where: Base-Base interactions energy: -388.747 where: short stacking energy: -146.062 Base-Backbone interact. energy: 5.399 local terms energy: -194.604253 where: bonds (distance) C4'-P energy: -39.823 bonds (distance) P-C4' energy: -45.903 flat angles C4'-P-C4' energy: -34.980 flat angles P-C4'-P energy: -31.854 tors. eta vs tors. theta energy: -42.045 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 450 Temperature: 0.900000 Total energy: -715.519267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.519267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.319267 (E_RNA) where: Base-Base interactions energy: -397.385 where: short stacking energy: -153.376 Base-Backbone interact. energy: 5.309 local terms energy: -199.243166 where: bonds (distance) C4'-P energy: -39.992 bonds (distance) P-C4' energy: -47.713 flat angles C4'-P-C4' energy: -36.093 flat angles P-C4'-P energy: -32.855 tors. eta vs tors. theta energy: -42.590 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 450 Temperature: 0.950000 Total energy: -718.986277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.986277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.786277 (E_RNA) where: Base-Base interactions energy: -399.296 where: short stacking energy: -155.429 Base-Backbone interact. energy: 5.300 local terms energy: -200.790173 where: bonds (distance) C4'-P energy: -40.224 bonds (distance) P-C4' energy: -47.489 flat angles C4'-P-C4' energy: -36.780 flat angles P-C4'-P energy: -33.371 tors. eta vs tors. theta energy: -42.926 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 450 Temperature: 1.000000 Total energy: -718.117017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.117017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.917017 (E_RNA) where: Base-Base interactions energy: -397.004 where: short stacking energy: -155.031 Base-Backbone interact. energy: 5.303 local terms energy: -202.216219 where: bonds (distance) C4'-P energy: -39.831 bonds (distance) P-C4' energy: -47.660 flat angles C4'-P-C4' energy: -36.572 flat angles P-C4'-P energy: -34.381 tors. eta vs tors. theta energy: -43.772 Dist. restrs. and SS energy: -124.200 (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: 9 ===================================== Write number: 450 Temperature: 1.050000 Total energy: -718.251101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.251101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.051101 (E_RNA) where: Base-Base interactions energy: -404.687 where: short stacking energy: -148.078 Base-Backbone interact. energy: 4.767 local terms energy: -194.130904 where: bonds (distance) C4'-P energy: -40.232 bonds (distance) P-C4' energy: -45.927 flat angles C4'-P-C4' energy: -34.366 flat angles P-C4'-P energy: -34.178 tors. eta vs tors. theta energy: -39.427 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 450 Temperature: 1.100000 Total energy: -709.131053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.131053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.931053 (E_RNA) where: Base-Base interactions energy: -393.568 where: short stacking energy: -153.437 Base-Backbone interact. energy: 5.159 local terms energy: -196.521829 where: bonds (distance) C4'-P energy: -39.690 bonds (distance) P-C4' energy: -47.946 flat angles C4'-P-C4' energy: -36.012 flat angles P-C4'-P energy: -30.779 tors. eta vs tors. theta energy: -42.094 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 450 Temperature: 1.150000 Total energy: -712.972583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.972583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.772583 (E_RNA) where: Base-Base interactions energy: -394.505 where: short stacking energy: -153.409 Base-Backbone interact. energy: 4.927 local terms energy: -199.194851 where: bonds (distance) C4'-P energy: -39.611 bonds (distance) P-C4' energy: -47.660 flat angles C4'-P-C4' energy: -34.864 flat angles P-C4'-P energy: -33.997 tors. eta vs tors. theta energy: -43.063 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 450 Temperature: 1.200000 Total energy: -715.559415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.559415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.359415 (E_RNA) where: Base-Base interactions energy: -402.142 where: short stacking energy: -147.084 Base-Backbone interact. energy: 5.265 local terms energy: -194.482037 where: bonds (distance) C4'-P energy: -39.753 bonds (distance) P-C4' energy: -46.132 flat angles C4'-P-C4' energy: -34.221 flat angles P-C4'-P energy: -33.335 tors. eta vs tors. theta energy: -41.041 Dist. restrs. and SS energy: -124.200 (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: 3 ===================================== Write number: 450 Temperature: 1.250000 Total energy: -706.589746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.589746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.389746 (E_RNA) where: Base-Base interactions energy: -395.103 where: short stacking energy: -144.579 Base-Backbone interact. energy: 5.466 local terms energy: -192.753445 where: bonds (distance) C4'-P energy: -38.738 bonds (distance) P-C4' energy: -47.689 flat angles C4'-P-C4' energy: -31.782 flat angles P-C4'-P energy: -33.592 tors. eta vs tors. theta energy: -40.954 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 450 Temperature: 1.300000 Total energy: -704.204918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.204918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.004918 (E_RNA) where: Base-Base interactions energy: -389.581 where: short stacking energy: -148.674 Base-Backbone interact. energy: 5.259 local terms energy: -195.683496 where: bonds (distance) C4'-P energy: -39.131 bonds (distance) P-C4' energy: -45.864 flat angles C4'-P-C4' energy: -35.581 flat angles P-C4'-P energy: -33.429 tors. eta vs tors. theta energy: -41.679 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 450 Temperature: 1.350000 Total energy: -702.545116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.545116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.345116 (E_RNA) where: Base-Base interactions energy: -392.034 where: short stacking energy: -145.157 Base-Backbone interact. energy: 5.361 local terms energy: -191.672627 where: bonds (distance) C4'-P energy: -39.885 bonds (distance) P-C4' energy: -45.502 flat angles C4'-P-C4' energy: -32.784 flat angles P-C4'-P energy: -33.068 tors. eta vs tors. theta energy: -40.434 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 451 Temperature: 0.900000 Total energy: -715.677443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.677443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.477443 (E_RNA) where: Base-Base interactions energy: -399.259 where: short stacking energy: -154.949 Base-Backbone interact. energy: 5.510 local terms energy: -197.728728 where: bonds (distance) C4'-P energy: -39.483 bonds (distance) P-C4' energy: -47.259 flat angles C4'-P-C4' energy: -35.506 flat angles P-C4'-P energy: -32.985 tors. eta vs tors. theta energy: -42.495 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 451 Temperature: 0.950000 Total energy: -718.866297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.866297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.666297 (E_RNA) where: Base-Base interactions energy: -402.410 where: short stacking energy: -148.313 Base-Backbone interact. energy: 5.181 local terms energy: -197.437464 where: bonds (distance) C4'-P energy: -39.397 bonds (distance) P-C4' energy: -46.928 flat angles C4'-P-C4' energy: -35.031 flat angles P-C4'-P energy: -33.842 tors. eta vs tors. theta energy: -42.240 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 451 Temperature: 1.000000 Total energy: -715.355119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.355119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.155119 (E_RNA) where: Base-Base interactions energy: -395.175 where: short stacking energy: -152.340 Base-Backbone interact. energy: 3.135 local terms energy: -199.115479 where: bonds (distance) C4'-P energy: -40.356 bonds (distance) P-C4' energy: -46.639 flat angles C4'-P-C4' energy: -34.758 flat angles P-C4'-P energy: -34.630 tors. eta vs tors. theta energy: -42.732 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 451 Temperature: 1.050000 Total energy: -712.947747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.947747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.747747 (E_RNA) where: Base-Base interactions energy: -399.039 where: short stacking energy: -150.256 Base-Backbone interact. energy: 5.664 local terms energy: -195.372664 where: bonds (distance) C4'-P energy: -39.611 bonds (distance) P-C4' energy: -47.707 flat angles C4'-P-C4' energy: -34.658 flat angles P-C4'-P energy: -31.740 tors. eta vs tors. theta energy: -41.657 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 451 Temperature: 1.100000 Total energy: -714.342481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.342481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.142481 (E_RNA) where: Base-Base interactions energy: -394.967 where: short stacking energy: -141.916 Base-Backbone interact. energy: 4.797 local terms energy: -199.972466 where: bonds (distance) C4'-P energy: -39.209 bonds (distance) P-C4' energy: -47.946 flat angles C4'-P-C4' energy: -36.577 flat angles P-C4'-P energy: -34.752 tors. eta vs tors. theta energy: -41.487 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 451 Temperature: 1.150000 Total energy: -714.161640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.161640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.961640 (E_RNA) where: Base-Base interactions energy: -400.543 where: short stacking energy: -147.596 Base-Backbone interact. energy: 5.225 local terms energy: -194.643347 where: bonds (distance) C4'-P energy: -39.367 bonds (distance) P-C4' energy: -47.660 flat angles C4'-P-C4' energy: -34.161 flat angles P-C4'-P energy: -32.037 tors. eta vs tors. theta energy: -41.418 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 451 Temperature: 1.200000 Total energy: -704.560359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.560359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.360359 (E_RNA) where: Base-Base interactions energy: -387.840 where: short stacking energy: -150.261 Base-Backbone interact. energy: 4.076 local terms energy: -196.596049 where: bonds (distance) C4'-P energy: -40.340 bonds (distance) P-C4' energy: -47.002 flat angles C4'-P-C4' energy: -34.748 flat angles P-C4'-P energy: -32.428 tors. eta vs tors. theta energy: -42.078 Dist. restrs. and SS energy: -124.200 (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: 3 ===================================== Write number: 451 Temperature: 1.250000 Total energy: -701.918476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.918476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.718476 (E_RNA) where: Base-Base interactions energy: -387.994 where: short stacking energy: -149.583 Base-Backbone interact. energy: 5.428 local terms energy: -195.152452 where: bonds (distance) C4'-P energy: -38.217 bonds (distance) P-C4' energy: -47.170 flat angles C4'-P-C4' energy: -36.394 flat angles P-C4'-P energy: -34.017 tors. eta vs tors. theta energy: -39.355 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 451 Temperature: 1.300000 Total energy: -700.137373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.137373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.937373 (E_RNA) where: Base-Base interactions energy: -388.077 where: short stacking energy: -142.688 Base-Backbone interact. energy: 4.841 local terms energy: -192.701150 where: bonds (distance) C4'-P energy: -36.966 bonds (distance) P-C4' energy: -47.002 flat angles C4'-P-C4' energy: -31.976 flat angles P-C4'-P energy: -33.383 tors. eta vs tors. theta energy: -43.374 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 451 Temperature: 1.350000 Total energy: -700.438401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.438401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.238401 (E_RNA) where: Base-Base interactions energy: -386.140 where: short stacking energy: -144.072 Base-Backbone interact. energy: 5.414 local terms energy: -195.512594 where: bonds (distance) C4'-P energy: -40.340 bonds (distance) P-C4' energy: -47.489 flat angles C4'-P-C4' energy: -34.588 flat angles P-C4'-P energy: -31.976 tors. eta vs tors. theta energy: -41.120 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 452 Temperature: 0.900000 Total energy: -718.227354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.227354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.027354 (E_RNA) where: Base-Base interactions energy: -400.873 where: short stacking energy: -154.058 Base-Backbone interact. energy: 5.299 local terms energy: -198.453336 where: bonds (distance) C4'-P energy: -40.257 bonds (distance) P-C4' energy: -47.492 flat angles C4'-P-C4' energy: -34.529 flat angles P-C4'-P energy: -34.195 tors. eta vs tors. theta energy: -41.980 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 452 Temperature: 0.950000 Total energy: -711.378853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.378853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.178853 (E_RNA) where: Base-Base interactions energy: -393.733 where: short stacking energy: -146.921 Base-Backbone interact. energy: 5.284 local terms energy: -198.729616 where: bonds (distance) C4'-P energy: -39.181 bonds (distance) P-C4' energy: -47.489 flat angles C4'-P-C4' energy: -34.803 flat angles P-C4'-P energy: -35.434 tors. eta vs tors. theta energy: -41.823 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 452 Temperature: 1.000000 Total energy: -711.701376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.701376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.501376 (E_RNA) where: Base-Base interactions energy: -397.538 where: short stacking energy: -151.848 Base-Backbone interact. energy: 5.300 local terms energy: -195.263686 where: bonds (distance) C4'-P energy: -39.661 bonds (distance) P-C4' energy: -42.918 flat angles C4'-P-C4' energy: -35.897 flat angles P-C4'-P energy: -33.556 tors. eta vs tors. theta energy: -43.232 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 452 Temperature: 1.050000 Total energy: -712.722297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.722297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.522297 (E_RNA) where: Base-Base interactions energy: -401.781 where: short stacking energy: -148.531 Base-Backbone interact. energy: 5.652 local terms energy: -192.393352 where: bonds (distance) C4'-P energy: -37.587 bonds (distance) P-C4' energy: -45.244 flat angles C4'-P-C4' energy: -34.382 flat angles P-C4'-P energy: -32.984 tors. eta vs tors. theta energy: -42.196 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 452 Temperature: 1.100000 Total energy: -712.152389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.152389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.952389 (E_RNA) where: Base-Base interactions energy: -398.701 where: short stacking energy: -143.937 Base-Backbone interact. energy: 5.105 local terms energy: -194.356578 where: bonds (distance) C4'-P energy: -38.837 bonds (distance) P-C4' energy: -46.812 flat angles C4'-P-C4' energy: -34.812 flat angles P-C4'-P energy: -33.690 tors. eta vs tors. theta energy: -40.206 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 452 Temperature: 1.150000 Total energy: -712.154008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.154008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.954008 (E_RNA) where: Base-Base interactions energy: -396.436 where: short stacking energy: -144.915 Base-Backbone interact. energy: 5.202 local terms energy: -196.720691 where: bonds (distance) C4'-P energy: -39.785 bonds (distance) P-C4' energy: -46.357 flat angles C4'-P-C4' energy: -36.132 flat angles P-C4'-P energy: -31.359 tors. eta vs tors. theta energy: -43.088 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 452 Temperature: 1.200000 Total energy: -698.299400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.299400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.099400 (E_RNA) where: Base-Base interactions energy: -383.446 where: short stacking energy: -141.626 Base-Backbone interact. energy: 4.864 local terms energy: -195.517795 where: bonds (distance) C4'-P energy: -39.209 bonds (distance) P-C4' energy: -47.456 flat angles C4'-P-C4' energy: -35.582 flat angles P-C4'-P energy: -33.394 tors. eta vs tors. theta energy: -39.877 Dist. restrs. and SS energy: -124.200 (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: 452 Temperature: 1.250000 Total energy: -697.697477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.697477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.497477 (E_RNA) where: Base-Base interactions energy: -387.219 where: short stacking energy: -144.883 Base-Backbone interact. energy: 5.259 local terms energy: -191.537620 where: bonds (distance) C4'-P energy: -37.993 bonds (distance) P-C4' energy: -47.171 flat angles C4'-P-C4' energy: -32.979 flat angles P-C4'-P energy: -34.587 tors. eta vs tors. theta energy: -38.809 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 452 Temperature: 1.300000 Total energy: -701.395417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.395417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.195417 (E_RNA) where: Base-Base interactions energy: -390.993 where: short stacking energy: -150.782 Base-Backbone interact. energy: 6.295 local terms energy: -192.497410 where: bonds (distance) C4'-P energy: -39.487 bonds (distance) P-C4' energy: -47.452 flat angles C4'-P-C4' energy: -34.880 flat angles P-C4'-P energy: -30.152 tors. eta vs tors. theta energy: -40.526 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 452 Temperature: 1.350000 Total energy: -702.260474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.260474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.060474 (E_RNA) where: Base-Base interactions energy: -389.590 where: short stacking energy: -150.735 Base-Backbone interact. energy: 5.213 local terms energy: -193.683586 where: bonds (distance) C4'-P energy: -34.060 bonds (distance) P-C4' energy: -47.492 flat angles C4'-P-C4' energy: -36.450 flat angles P-C4'-P energy: -31.586 tors. eta vs tors. theta energy: -44.096 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 453 Temperature: 0.900000 Total energy: -715.187352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.187352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.987352 (E_RNA) where: Base-Base interactions energy: -399.646 where: short stacking energy: -152.971 Base-Backbone interact. energy: 5.055 local terms energy: -196.396796 where: bonds (distance) C4'-P energy: -40.472 bonds (distance) P-C4' energy: -44.910 flat angles C4'-P-C4' energy: -35.868 flat angles P-C4'-P energy: -34.131 tors. eta vs tors. theta energy: -41.016 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 453 Temperature: 0.950000 Total energy: -712.061107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.061107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.861107 (E_RNA) where: Base-Base interactions energy: -395.527 where: short stacking energy: -149.399 Base-Backbone interact. energy: 5.483 local terms energy: -197.817084 where: bonds (distance) C4'-P energy: -40.348 bonds (distance) P-C4' energy: -47.492 flat angles C4'-P-C4' energy: -35.221 flat angles P-C4'-P energy: -31.883 tors. eta vs tors. theta energy: -42.873 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 453 Temperature: 1.000000 Total energy: -701.561783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.561783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.361783 (E_RNA) where: Base-Base interactions energy: -389.458 where: short stacking energy: -139.637 Base-Backbone interact. energy: 5.293 local terms energy: -193.196720 where: bonds (distance) C4'-P energy: -38.527 bonds (distance) P-C4' energy: -47.002 flat angles C4'-P-C4' energy: -36.320 flat angles P-C4'-P energy: -32.281 tors. eta vs tors. theta energy: -39.068 Dist. restrs. and SS energy: -124.200 (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: 1 ===================================== Write number: 453 Temperature: 1.050000 Total energy: -712.315403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.315403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.115403 (E_RNA) where: Base-Base interactions energy: -394.712 where: short stacking energy: -154.717 Base-Backbone interact. energy: 5.463 local terms energy: -198.866470 where: bonds (distance) C4'-P energy: -39.077 bonds (distance) P-C4' energy: -46.875 flat angles C4'-P-C4' energy: -36.773 flat angles P-C4'-P energy: -33.839 tors. eta vs tors. theta energy: -42.302 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 453 Temperature: 1.100000 Total energy: -707.774044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.774044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.574044 (E_RNA) where: Base-Base interactions energy: -393.094 where: short stacking energy: -149.623 Base-Backbone interact. energy: 5.347 local terms energy: -195.826617 where: bonds (distance) C4'-P energy: -39.015 bonds (distance) P-C4' energy: -47.489 flat angles C4'-P-C4' energy: -35.951 flat angles P-C4'-P energy: -31.863 tors. eta vs tors. theta energy: -41.509 Dist. restrs. and SS energy: -124.200 (S_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: 453 Temperature: 1.150000 Total energy: -701.114785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.114785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.914785 (E_RNA) where: Base-Base interactions energy: -389.369 where: short stacking energy: -149.391 Base-Backbone interact. energy: 5.327 local terms energy: -192.873640 where: bonds (distance) C4'-P energy: -37.385 bonds (distance) P-C4' energy: -46.713 flat angles C4'-P-C4' energy: -35.326 flat angles P-C4'-P energy: -33.126 tors. eta vs tors. theta energy: -40.323 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 453 Temperature: 1.200000 Total energy: -713.665863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.665863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.465863 (E_RNA) where: Base-Base interactions energy: -398.726 where: short stacking energy: -146.351 Base-Backbone interact. energy: 5.246 local terms energy: -195.985160 where: bonds (distance) C4'-P energy: -38.212 bonds (distance) P-C4' energy: -45.864 flat angles C4'-P-C4' energy: -35.842 flat angles P-C4'-P energy: -32.912 tors. eta vs tors. theta energy: -43.155 Dist. restrs. and SS energy: -124.200 (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: 4 ===================================== Write number: 453 Temperature: 1.250000 Total energy: -695.329672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.329672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.129672 (E_RNA) where: Base-Base interactions energy: -382.047 where: short stacking energy: -139.770 Base-Backbone interact. energy: 5.299 local terms energy: -194.382018 where: bonds (distance) C4'-P energy: -40.240 bonds (distance) P-C4' energy: -47.710 flat angles C4'-P-C4' energy: -36.307 flat angles P-C4'-P energy: -32.083 tors. eta vs tors. theta energy: -38.042 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 453 Temperature: 1.300000 Total energy: -692.679433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.679433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.479433 (E_RNA) where: Base-Base interactions energy: -380.089 where: short stacking energy: -140.235 Base-Backbone interact. energy: 5.292 local terms energy: -193.682343 where: bonds (distance) C4'-P energy: -37.823 bonds (distance) P-C4' energy: -46.998 flat angles C4'-P-C4' energy: -36.101 flat angles P-C4'-P energy: -34.511 tors. eta vs tors. theta energy: -38.249 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 453 Temperature: 1.350000 Total energy: -710.329338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.329338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.129338 (E_RNA) where: Base-Base interactions energy: -397.242 where: short stacking energy: -151.889 Base-Backbone interact. energy: 5.280 local terms energy: -194.168074 where: bonds (distance) C4'-P energy: -37.500 bonds (distance) P-C4' energy: -46.872 flat angles C4'-P-C4' energy: -35.957 flat angles P-C4'-P energy: -30.323 tors. eta vs tors. theta energy: -43.516 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 454 Temperature: 0.900000 Total energy: -719.830755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.830755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.630755 (E_RNA) where: Base-Base interactions energy: -402.075 where: short stacking energy: -155.429 Base-Backbone interact. energy: 5.523 local terms energy: -199.078962 where: bonds (distance) C4'-P energy: -39.814 bonds (distance) P-C4' energy: -47.002 flat angles C4'-P-C4' energy: -37.161 flat angles P-C4'-P energy: -32.645 tors. eta vs tors. theta energy: -42.457 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 454 Temperature: 0.950000 Total energy: -707.349095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.349095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.149095 (E_RNA) where: Base-Base interactions energy: -392.000 where: short stacking energy: -144.335 Base-Backbone interact. energy: 5.307 local terms energy: -196.456056 where: bonds (distance) C4'-P energy: -40.063 bonds (distance) P-C4' energy: -47.424 flat angles C4'-P-C4' energy: -33.755 flat angles P-C4'-P energy: -33.927 tors. eta vs tors. theta energy: -41.288 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 454 Temperature: 1.000000 Total energy: -717.718875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.718875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.518875 (E_RNA) where: Base-Base interactions energy: -399.637 where: short stacking energy: -147.863 Base-Backbone interact. energy: 5.361 local terms energy: -199.242114 where: bonds (distance) C4'-P energy: -40.348 bonds (distance) P-C4' energy: -47.943 flat angles C4'-P-C4' energy: -35.815 flat angles P-C4'-P energy: -32.798 tors. eta vs tors. theta energy: -42.338 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 454 Temperature: 1.050000 Total energy: -712.330614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.330614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.130614 (E_RNA) where: Base-Base interactions energy: -400.397 where: short stacking energy: -143.932 Base-Backbone interact. energy: 5.472 local terms energy: -193.205390 where: bonds (distance) C4'-P energy: -38.279 bonds (distance) P-C4' energy: -47.231 flat angles C4'-P-C4' energy: -34.603 flat angles P-C4'-P energy: -33.042 tors. eta vs tors. theta energy: -40.050 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 454 Temperature: 1.100000 Total energy: -709.453168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.453168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.253168 (E_RNA) where: Base-Base interactions energy: -390.239 where: short stacking energy: -144.987 Base-Backbone interact. energy: 4.969 local terms energy: -199.983012 where: bonds (distance) C4'-P energy: -40.456 bonds (distance) P-C4' energy: -48.179 flat angles C4'-P-C4' energy: -33.897 flat angles P-C4'-P energy: -33.497 tors. eta vs tors. theta energy: -43.954 Dist. restrs. and SS energy: -124.200 (S_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: -710.082014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.082014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.882014 (E_RNA) where: Base-Base interactions energy: -399.222 where: short stacking energy: -148.945 Base-Backbone interact. energy: 5.436 local terms energy: -192.095950 where: bonds (distance) C4'-P energy: -38.874 bonds (distance) P-C4' energy: -47.710 flat angles C4'-P-C4' energy: -34.931 flat angles P-C4'-P energy: -26.735 tors. eta vs tors. theta energy: -43.845 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 454 Temperature: 1.200000 Total energy: -693.047115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.047115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.847115 (E_RNA) where: Base-Base interactions energy: -388.089 where: short stacking energy: -138.431 Base-Backbone interact. energy: 4.643 local terms energy: -185.401435 where: bonds (distance) C4'-P energy: -39.143 bonds (distance) P-C4' energy: -46.382 flat angles C4'-P-C4' energy: -33.139 flat angles P-C4'-P energy: -31.585 tors. eta vs tors. theta energy: -35.153 Dist. restrs. and SS energy: -124.200 (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: 9 ===================================== Write number: 454 Temperature: 1.250000 Total energy: -713.042500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.042500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.842500 (E_RNA) where: Base-Base interactions energy: -398.844 where: short stacking energy: -148.952 Base-Backbone interact. energy: 4.721 local terms energy: -194.719528 where: bonds (distance) C4'-P energy: -35.128 bonds (distance) P-C4' energy: -47.263 flat angles C4'-P-C4' energy: -36.656 flat angles P-C4'-P energy: -31.903 tors. eta vs tors. theta energy: -43.770 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 454 Temperature: 1.300000 Total energy: -704.654105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.654105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.454105 (E_RNA) where: Base-Base interactions energy: -389.777 where: short stacking energy: -142.951 Base-Backbone interact. energy: 4.762 local terms energy: -195.439123 where: bonds (distance) C4'-P energy: -38.891 bonds (distance) P-C4' energy: -46.459 flat angles C4'-P-C4' energy: -35.938 flat angles P-C4'-P energy: -32.381 tors. eta vs tors. theta energy: -41.770 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 454 Temperature: 1.350000 Total energy: -703.045797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.045797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.845797 (E_RNA) where: Base-Base interactions energy: -391.817 where: short stacking energy: -152.421 Base-Backbone interact. energy: 5.334 local terms energy: -192.362250 where: bonds (distance) C4'-P energy: -38.253 bonds (distance) P-C4' energy: -47.689 flat angles C4'-P-C4' energy: -31.125 flat angles P-C4'-P energy: -33.649 tors. eta vs tors. theta energy: -41.647 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 455 Temperature: 0.900000 Total energy: -718.410367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.410367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.210367 (E_RNA) where: Base-Base interactions energy: -400.830 where: short stacking energy: -155.022 Base-Backbone interact. energy: 6.144 local terms energy: -199.523714 where: bonds (distance) C4'-P energy: -39.637 bonds (distance) P-C4' energy: -47.660 flat angles C4'-P-C4' energy: -36.800 flat angles P-C4'-P energy: -33.597 tors. eta vs tors. theta energy: -41.830 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 455 Temperature: 0.950000 Total energy: -720.727629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.727629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.527629 (E_RNA) where: Base-Base interactions energy: -403.048 where: short stacking energy: -146.268 Base-Backbone interact. energy: 4.736 local terms energy: -198.215438 where: bonds (distance) C4'-P energy: -39.930 bonds (distance) P-C4' energy: -47.452 flat angles C4'-P-C4' energy: -36.459 flat angles P-C4'-P energy: -32.602 tors. eta vs tors. theta energy: -41.771 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 455 Temperature: 1.000000 Total energy: -712.880851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.880851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.680851 (E_RNA) where: Base-Base interactions energy: -396.308 where: short stacking energy: -148.159 Base-Backbone interact. energy: 5.434 local terms energy: -197.806364 where: bonds (distance) C4'-P energy: -40.124 bonds (distance) P-C4' energy: -48.176 flat angles C4'-P-C4' energy: -35.827 flat angles P-C4'-P energy: -31.194 tors. eta vs tors. theta energy: -42.485 Dist. restrs. and SS energy: -124.200 (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: 3 ===================================== Write number: 455 Temperature: 1.050000 Total energy: -710.230704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.230704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.030704 (E_RNA) where: Base-Base interactions energy: -394.757 where: short stacking energy: -152.013 Base-Backbone interact. energy: 5.466 local terms energy: -196.739919 where: bonds (distance) C4'-P energy: -39.839 bonds (distance) P-C4' energy: -47.939 flat angles C4'-P-C4' energy: -35.970 flat angles P-C4'-P energy: -30.859 tors. eta vs tors. theta energy: -42.133 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 455 Temperature: 1.100000 Total energy: -706.162078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.162078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.962078 (E_RNA) where: Base-Base interactions energy: -388.765 where: short stacking energy: -148.055 Base-Backbone interact. energy: 5.589 local terms energy: -198.786041 where: bonds (distance) C4'-P energy: -39.992 bonds (distance) P-C4' energy: -47.943 flat angles C4'-P-C4' energy: -36.199 flat angles P-C4'-P energy: -32.241 tors. eta vs tors. theta energy: -42.410 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 455 Temperature: 1.150000 Total energy: -705.953431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.953431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.753431 (E_RNA) where: Base-Base interactions energy: -391.280 where: short stacking energy: -149.007 Base-Backbone interact. energy: 5.383 local terms energy: -195.856164 where: bonds (distance) C4'-P energy: -38.216 bonds (distance) P-C4' energy: -47.400 flat angles C4'-P-C4' energy: -35.664 flat angles P-C4'-P energy: -34.456 tors. eta vs tors. theta energy: -40.120 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 455 Temperature: 1.200000 Total energy: -705.997465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.997465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.797465 (E_RNA) where: Base-Base interactions energy: -392.840 where: short stacking energy: -141.971 Base-Backbone interact. energy: 5.401 local terms energy: -194.357896 where: bonds (distance) C4'-P energy: -38.191 bonds (distance) P-C4' energy: -46.639 flat angles C4'-P-C4' energy: -35.424 flat angles P-C4'-P energy: -31.513 tors. eta vs tors. theta energy: -42.590 Dist. restrs. and SS energy: -124.200 (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: 455 Temperature: 1.250000 Total energy: -709.637021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.637021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.437021 (E_RNA) where: Base-Base interactions energy: -393.310 where: short stacking energy: -150.082 Base-Backbone interact. energy: 5.019 local terms energy: -197.145980 where: bonds (distance) C4'-P energy: -39.583 bonds (distance) P-C4' energy: -47.231 flat angles C4'-P-C4' energy: -34.532 flat angles P-C4'-P energy: -33.604 tors. eta vs tors. theta energy: -42.196 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 455 Temperature: 1.300000 Total energy: -707.970146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.970146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.770146 (E_RNA) where: Base-Base interactions energy: -391.546 where: short stacking energy: -151.740 Base-Backbone interact. energy: 5.379 local terms energy: -197.603554 where: bonds (distance) C4'-P energy: -39.235 bonds (distance) P-C4' energy: -48.186 flat angles C4'-P-C4' energy: -35.225 flat angles P-C4'-P energy: -32.039 tors. eta vs tors. theta energy: -42.918 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 455 Temperature: 1.350000 Total energy: -702.791088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.791088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.591088 (E_RNA) where: Base-Base interactions energy: -390.941 where: short stacking energy: -142.762 Base-Backbone interact. energy: 5.400 local terms energy: -193.050008 where: bonds (distance) C4'-P energy: -35.530 bonds (distance) P-C4' energy: -47.946 flat angles C4'-P-C4' energy: -34.302 flat angles P-C4'-P energy: -33.357 tors. eta vs tors. theta energy: -41.915 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 456 Temperature: 0.900000 Total energy: -722.211901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.211901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.011901 (E_RNA) where: Base-Base interactions energy: -405.121 where: short stacking energy: -149.927 Base-Backbone interact. energy: 5.211 local terms energy: -198.101999 where: bonds (distance) C4'-P energy: -39.387 bonds (distance) P-C4' energy: -48.182 flat angles C4'-P-C4' energy: -36.445 flat angles P-C4'-P energy: -32.087 tors. eta vs tors. theta energy: -42.000 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 456 Temperature: 0.950000 Total energy: -710.592424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.592424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.392424 (E_RNA) where: Base-Base interactions energy: -399.267 where: short stacking energy: -144.728 Base-Backbone interact. energy: 5.432 local terms energy: -192.557984 where: bonds (distance) C4'-P energy: -39.599 bonds (distance) P-C4' energy: -44.532 flat angles C4'-P-C4' energy: -35.034 flat angles P-C4'-P energy: -33.711 tors. eta vs tors. theta energy: -39.681 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 456 Temperature: 1.000000 Total energy: -712.545439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.545439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.345439 (E_RNA) where: Base-Base interactions energy: -395.267 where: short stacking energy: -153.669 Base-Backbone interact. energy: 5.294 local terms energy: -198.372205 where: bonds (distance) C4'-P energy: -40.054 bonds (distance) P-C4' energy: -47.489 flat angles C4'-P-C4' energy: -35.443 flat angles P-C4'-P energy: -32.682 tors. eta vs tors. theta energy: -42.705 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 456 Temperature: 1.050000 Total energy: -716.923044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.923044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.723044 (E_RNA) where: Base-Base interactions energy: -400.977 where: short stacking energy: -155.555 Base-Backbone interact. energy: 5.340 local terms energy: -197.085783 where: bonds (distance) C4'-P energy: -39.487 bonds (distance) P-C4' energy: -48.172 flat angles C4'-P-C4' energy: -34.798 flat angles P-C4'-P energy: -32.318 tors. eta vs tors. theta energy: -42.311 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 456 Temperature: 1.100000 Total energy: -719.740308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.740308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.540308 (E_RNA) where: Base-Base interactions energy: -399.300 where: short stacking energy: -147.017 Base-Backbone interact. energy: 5.191 local terms energy: -201.431183 where: bonds (distance) C4'-P energy: -40.162 bonds (distance) P-C4' energy: -47.925 flat angles C4'-P-C4' energy: -36.224 flat angles P-C4'-P energy: -33.979 tors. eta vs tors. theta energy: -43.141 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 456 Temperature: 1.150000 Total energy: -707.565372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.565372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.365372 (E_RNA) where: Base-Base interactions energy: -391.017 where: short stacking energy: -146.782 Base-Backbone interact. energy: 5.394 local terms energy: -197.742651 where: bonds (distance) C4'-P energy: -37.806 bonds (distance) P-C4' energy: -47.710 flat angles C4'-P-C4' energy: -36.029 flat angles P-C4'-P energy: -34.297 tors. eta vs tors. theta energy: -41.900 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 456 Temperature: 1.200000 Total energy: -715.619080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.619080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.419080 (E_RNA) where: Base-Base interactions energy: -401.629 where: short stacking energy: -148.567 Base-Backbone interact. energy: 5.373 local terms energy: -195.162625 where: bonds (distance) C4'-P energy: -40.373 bonds (distance) P-C4' energy: -45.723 flat angles C4'-P-C4' energy: -35.147 flat angles P-C4'-P energy: -32.172 tors. eta vs tors. theta energy: -41.747 Dist. restrs. and SS energy: -124.200 (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: 5 ===================================== Write number: 456 Temperature: 1.250000 Total energy: -703.260544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.260544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.060544 (E_RNA) where: Base-Base interactions energy: -390.560 where: short stacking energy: -148.150 Base-Backbone interact. energy: 5.842 local terms energy: -194.343171 where: bonds (distance) C4'-P energy: -38.428 bonds (distance) P-C4' energy: -47.002 flat angles C4'-P-C4' energy: -33.223 flat angles P-C4'-P energy: -33.765 tors. eta vs tors. theta energy: -41.925 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 456 Temperature: 1.300000 Total energy: -705.570358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.570358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.370358 (E_RNA) where: Base-Base interactions energy: -393.555 where: short stacking energy: -149.443 Base-Backbone interact. energy: 5.308 local terms energy: -193.123698 where: bonds (distance) C4'-P energy: -37.997 bonds (distance) P-C4' energy: -45.826 flat angles C4'-P-C4' energy: -35.729 flat angles P-C4'-P energy: -33.038 tors. eta vs tors. theta energy: -40.533 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 456 Temperature: 1.350000 Total energy: -700.213643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.213643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.013643 (E_RNA) where: Base-Base interactions energy: -381.241 where: short stacking energy: -143.427 Base-Backbone interact. energy: 4.775 local terms energy: -199.547828 where: bonds (distance) C4'-P energy: -38.987 bonds (distance) P-C4' energy: -46.636 flat angles C4'-P-C4' energy: -36.514 flat angles P-C4'-P energy: -33.150 tors. eta vs tors. theta energy: -44.261 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 457 Temperature: 0.900000 Total energy: -718.955006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.955006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.755006 (E_RNA) where: Base-Base interactions energy: -399.946 where: short stacking energy: -153.949 Base-Backbone interact. energy: 5.313 local terms energy: -200.121877 where: bonds (distance) C4'-P energy: -39.309 bonds (distance) P-C4' energy: -47.685 flat angles C4'-P-C4' energy: -37.142 flat angles P-C4'-P energy: -32.602 tors. eta vs tors. theta energy: -43.383 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 457 Temperature: 0.950000 Total energy: -721.101145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.101145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.901145 (E_RNA) where: Base-Base interactions energy: -402.487 where: short stacking energy: -148.243 Base-Backbone interact. energy: 5.527 local terms energy: -199.941498 where: bonds (distance) C4'-P energy: -40.224 bonds (distance) P-C4' energy: -48.172 flat angles C4'-P-C4' energy: -35.349 flat angles P-C4'-P energy: -34.264 tors. eta vs tors. theta energy: -41.932 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 457 Temperature: 1.000000 Total energy: -712.238382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.238382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.038382 (E_RNA) where: Base-Base interactions energy: -397.434 where: short stacking energy: -148.718 Base-Backbone interact. energy: 5.411 local terms energy: -196.015224 where: bonds (distance) C4'-P energy: -37.140 bonds (distance) P-C4' energy: -46.548 flat angles C4'-P-C4' energy: -36.023 flat angles P-C4'-P energy: -33.150 tors. eta vs tors. theta energy: -43.155 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 457 Temperature: 1.050000 Total energy: -714.128849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.128849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.928849 (E_RNA) where: Base-Base interactions energy: -399.989 where: short stacking energy: -149.933 Base-Backbone interact. energy: 5.244 local terms energy: -195.183925 where: bonds (distance) C4'-P energy: -38.332 bonds (distance) P-C4' energy: -47.657 flat angles C4'-P-C4' energy: -34.493 flat angles P-C4'-P energy: -32.572 tors. eta vs tors. theta energy: -42.130 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 457 Temperature: 1.100000 Total energy: -716.277214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.277214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.077214 (E_RNA) where: Base-Base interactions energy: -394.161 where: short stacking energy: -152.693 Base-Backbone interact. energy: 2.263 local terms energy: -200.179503 where: bonds (distance) C4'-P energy: -39.814 bonds (distance) P-C4' energy: -47.918 flat angles C4'-P-C4' energy: -35.915 flat angles P-C4'-P energy: -33.944 tors. eta vs tors. theta energy: -42.589 Dist. restrs. and SS energy: -124.200 (S_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: 457 Temperature: 1.150000 Total energy: -714.963499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.963499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.763499 (E_RNA) where: Base-Base interactions energy: -397.790 where: short stacking energy: -154.109 Base-Backbone interact. energy: 5.487 local terms energy: -198.460042 where: bonds (distance) C4'-P energy: -40.063 bonds (distance) P-C4' energy: -48.172 flat angles C4'-P-C4' energy: -37.216 flat angles P-C4'-P energy: -30.719 tors. eta vs tors. theta energy: -42.290 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 457 Temperature: 1.200000 Total energy: -706.846618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.846618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.646618 (E_RNA) where: Base-Base interactions energy: -393.230 where: short stacking energy: -149.352 Base-Backbone interact. energy: 5.254 local terms energy: -194.671437 where: bonds (distance) C4'-P energy: -39.015 bonds (distance) P-C4' energy: -47.023 flat angles C4'-P-C4' energy: -35.567 flat angles P-C4'-P energy: -30.353 tors. eta vs tors. theta energy: -42.713 Dist. restrs. and SS energy: -124.200 (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: 457 Temperature: 1.250000 Total energy: -712.183059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.183059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.983059 (E_RNA) where: Base-Base interactions energy: -398.085 where: short stacking energy: -148.286 Base-Backbone interact. energy: 4.915 local terms energy: -194.813469 where: bonds (distance) C4'-P energy: -37.988 bonds (distance) P-C4' energy: -47.660 flat angles C4'-P-C4' energy: -36.189 flat angles P-C4'-P energy: -31.359 tors. eta vs tors. theta energy: -41.616 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 457 Temperature: 1.300000 Total energy: -700.612116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.612116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.412116 (E_RNA) where: Base-Base interactions energy: -386.740 where: short stacking energy: -136.411 Base-Backbone interact. energy: 5.213 local terms energy: -194.884373 where: bonds (distance) C4'-P energy: -39.938 bonds (distance) P-C4' energy: -47.489 flat angles C4'-P-C4' energy: -35.790 flat angles P-C4'-P energy: -33.810 tors. eta vs tors. theta energy: -37.856 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 457 Temperature: 1.350000 Total energy: -703.987502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.987502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.787502 (E_RNA) where: Base-Base interactions energy: -386.834 where: short stacking energy: -141.054 Base-Backbone interact. energy: 5.419 local terms energy: -198.372827 where: bonds (distance) C4'-P energy: -38.643 bonds (distance) P-C4' energy: -47.918 flat angles C4'-P-C4' energy: -35.454 flat angles P-C4'-P energy: -34.157 tors. eta vs tors. theta energy: -42.201 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 458 Temperature: 0.900000 Total energy: -719.893716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.893716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.693716 (E_RNA) where: Base-Base interactions energy: -405.046 where: short stacking energy: -147.097 Base-Backbone interact. energy: 5.294 local terms energy: -195.941375 where: bonds (distance) C4'-P energy: -39.244 bonds (distance) P-C4' energy: -48.172 flat angles C4'-P-C4' energy: -36.437 flat angles P-C4'-P energy: -31.525 tors. eta vs tors. theta energy: -40.563 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 458 Temperature: 0.950000 Total energy: -711.930077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.930077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.730077 (E_RNA) where: Base-Base interactions energy: -396.210 where: short stacking energy: -146.466 Base-Backbone interact. energy: 5.409 local terms energy: -196.928713 where: bonds (distance) C4'-P energy: -37.992 bonds (distance) P-C4' energy: -47.713 flat angles C4'-P-C4' energy: -35.730 flat angles P-C4'-P energy: -33.622 tors. eta vs tors. theta energy: -41.871 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 458 Temperature: 1.000000 Total energy: -714.532486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.532486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.332486 (E_RNA) where: Base-Base interactions energy: -396.108 where: short stacking energy: -152.948 Base-Backbone interact. energy: 5.351 local terms energy: -199.575664 where: bonds (distance) C4'-P energy: -39.752 bonds (distance) P-C4' energy: -47.263 flat angles C4'-P-C4' energy: -35.584 flat angles P-C4'-P energy: -31.747 tors. eta vs tors. theta energy: -45.229 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 458 Temperature: 1.050000 Total energy: -715.221638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.221638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.021638 (E_RNA) where: Base-Base interactions energy: -397.454 where: short stacking energy: -154.170 Base-Backbone interact. energy: 5.312 local terms energy: -198.879432 where: bonds (distance) C4'-P energy: -39.868 bonds (distance) P-C4' energy: -47.915 flat angles C4'-P-C4' energy: -35.495 flat angles P-C4'-P energy: -31.514 tors. eta vs tors. theta energy: -44.087 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 458 Temperature: 1.100000 Total energy: -709.790400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.790400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.590400 (E_RNA) where: Base-Base interactions energy: -396.006 where: short stacking energy: -155.693 Base-Backbone interact. energy: 4.692 local terms energy: -194.276591 where: bonds (distance) C4'-P energy: -37.773 bonds (distance) P-C4' energy: -44.537 flat angles C4'-P-C4' energy: -35.484 flat angles P-C4'-P energy: -33.279 tors. eta vs tors. theta energy: -43.204 Dist. restrs. and SS energy: -124.200 (S_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: 458 Temperature: 1.150000 Total energy: -711.689376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.689376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.489376 (E_RNA) where: Base-Base interactions energy: -393.467 where: short stacking energy: -150.705 Base-Backbone interact. energy: 4.743 local terms energy: -198.765576 where: bonds (distance) C4'-P energy: -39.487 bonds (distance) P-C4' energy: -48.176 flat angles C4'-P-C4' energy: -35.140 flat angles P-C4'-P energy: -33.323 tors. eta vs tors. theta energy: -42.640 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 458 Temperature: 1.200000 Total energy: -705.325013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.325013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.125013 (E_RNA) where: Base-Base interactions energy: -393.088 where: short stacking energy: -149.360 Base-Backbone interact. energy: 5.411 local terms energy: -193.447868 where: bonds (distance) C4'-P energy: -36.884 bonds (distance) P-C4' energy: -47.005 flat angles C4'-P-C4' energy: -34.699 flat angles P-C4'-P energy: -30.666 tors. eta vs tors. theta energy: -44.194 Dist. restrs. and SS energy: -124.200 (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: 4 ===================================== Write number: 458 Temperature: 1.250000 Total energy: -694.188353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.188353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.988353 (E_RNA) where: Base-Base interactions energy: -380.704 where: short stacking energy: -144.331 Base-Backbone interact. energy: 6.049 local terms energy: -195.333840 where: bonds (distance) C4'-P energy: -39.330 bonds (distance) P-C4' energy: -46.096 flat angles C4'-P-C4' energy: -37.008 flat angles P-C4'-P energy: -33.200 tors. eta vs tors. theta energy: -39.701 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 458 Temperature: 1.300000 Total energy: -703.449683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.449683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.249683 (E_RNA) where: Base-Base interactions energy: -385.444 where: short stacking energy: -149.003 Base-Backbone interact. energy: 5.207 local terms energy: -199.012771 where: bonds (distance) C4'-P energy: -39.628 bonds (distance) P-C4' energy: -47.943 flat angles C4'-P-C4' energy: -36.776 flat angles P-C4'-P energy: -34.702 tors. eta vs tors. theta energy: -39.963 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 458 Temperature: 1.350000 Total energy: -711.146513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.146513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.946513 (E_RNA) where: Base-Base interactions energy: -393.876 where: short stacking energy: -151.625 Base-Backbone interact. energy: 3.969 local terms energy: -197.038685 where: bonds (distance) C4'-P energy: -38.341 bonds (distance) P-C4' energy: -47.139 flat angles C4'-P-C4' energy: -33.416 flat angles P-C4'-P energy: -34.607 tors. eta vs tors. theta energy: -43.536 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 459 Temperature: 0.900000 Total energy: -717.950236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.950236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.750236 (E_RNA) where: Base-Base interactions energy: -404.443 where: short stacking energy: -148.752 Base-Backbone interact. energy: 5.303 local terms energy: -194.610462 where: bonds (distance) C4'-P energy: -40.472 bonds (distance) P-C4' energy: -45.896 flat angles C4'-P-C4' energy: -35.224 flat angles P-C4'-P energy: -31.250 tors. eta vs tors. theta energy: -41.768 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 459 Temperature: 0.950000 Total energy: -715.689101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.689101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.489101 (E_RNA) where: Base-Base interactions energy: -403.422 where: short stacking energy: -150.687 Base-Backbone interact. energy: 6.276 local terms energy: -194.342815 where: bonds (distance) C4'-P energy: -36.661 bonds (distance) P-C4' energy: -47.496 flat angles C4'-P-C4' energy: -36.127 flat angles P-C4'-P energy: -29.373 tors. eta vs tors. theta energy: -44.687 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 459 Temperature: 1.000000 Total energy: -712.986870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.986870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.786870 (E_RNA) where: Base-Base interactions energy: -399.063 where: short stacking energy: -144.241 Base-Backbone interact. energy: 4.909 local terms energy: -194.632843 where: bonds (distance) C4'-P energy: -40.054 bonds (distance) P-C4' energy: -47.685 flat angles C4'-P-C4' energy: -36.636 flat angles P-C4'-P energy: -29.173 tors. eta vs tors. theta energy: -41.084 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 459 Temperature: 1.050000 Total energy: -718.435044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.435044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.235044 (E_RNA) where: Base-Base interactions energy: -401.289 where: short stacking energy: -155.496 Base-Backbone interact. energy: 5.450 local terms energy: -198.395849 where: bonds (distance) C4'-P energy: -39.147 bonds (distance) P-C4' energy: -47.918 flat angles C4'-P-C4' energy: -33.566 flat angles P-C4'-P energy: -34.320 tors. eta vs tors. theta energy: -43.444 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 459 Temperature: 1.100000 Total energy: -703.629685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.629685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.429685 (E_RNA) where: Base-Base interactions energy: -388.716 where: short stacking energy: -143.573 Base-Backbone interact. energy: 5.123 local terms energy: -195.837063 where: bonds (distance) C4'-P energy: -38.242 bonds (distance) P-C4' energy: -47.170 flat angles C4'-P-C4' energy: -35.206 flat angles P-C4'-P energy: -33.665 tors. eta vs tors. theta energy: -41.555 Dist. restrs. and SS energy: -124.200 (S_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: 459 Temperature: 1.150000 Total energy: -704.103952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.103952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.903952 (E_RNA) where: Base-Base interactions energy: -389.092 where: short stacking energy: -145.912 Base-Backbone interact. energy: 5.126 local terms energy: -195.938142 where: bonds (distance) C4'-P energy: -40.170 bonds (distance) P-C4' energy: -47.950 flat angles C4'-P-C4' energy: -36.411 flat angles P-C4'-P energy: -32.247 tors. eta vs tors. theta energy: -39.160 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 459 Temperature: 1.200000 Total energy: -710.548792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.548792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.348792 (E_RNA) where: Base-Base interactions energy: -396.251 where: short stacking energy: -149.384 Base-Backbone interact. energy: 5.247 local terms energy: -195.345279 where: bonds (distance) C4'-P energy: -39.495 bonds (distance) P-C4' energy: -47.142 flat angles C4'-P-C4' energy: -33.741 flat angles P-C4'-P energy: -31.472 tors. eta vs tors. theta energy: -43.495 Dist. restrs. and SS energy: -124.200 (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: 9 ===================================== Write number: 459 Temperature: 1.250000 Total energy: -702.209744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.209744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.009744 (E_RNA) where: Base-Base interactions energy: -389.101 where: short stacking energy: -145.006 Base-Backbone interact. energy: 4.971 local terms energy: -193.880183 where: bonds (distance) C4'-P energy: -39.877 bonds (distance) P-C4' energy: -46.480 flat angles C4'-P-C4' energy: -35.056 flat angles P-C4'-P energy: -34.194 tors. eta vs tors. theta energy: -38.273 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 459 Temperature: 1.300000 Total energy: -698.937131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.937131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.737131 (E_RNA) where: Base-Base interactions energy: -388.262 where: short stacking energy: -149.592 Base-Backbone interact. energy: 6.855 local terms energy: -193.329823 where: bonds (distance) C4'-P energy: -38.705 bonds (distance) P-C4' energy: -47.713 flat angles C4'-P-C4' energy: -35.926 flat angles P-C4'-P energy: -30.274 tors. eta vs tors. theta energy: -40.712 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 459 Temperature: 1.350000 Total energy: -707.411595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.411595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.211595 (E_RNA) where: Base-Base interactions energy: -394.144 where: short stacking energy: -149.445 Base-Backbone interact. energy: 5.306 local terms energy: -194.373075 where: bonds (distance) C4'-P energy: -37.781 bonds (distance) P-C4' energy: -46.614 flat angles C4'-P-C4' energy: -34.012 flat angles P-C4'-P energy: -34.140 tors. eta vs tors. theta energy: -41.826 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 460 Temperature: 0.900000 Total energy: -713.784600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.784600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.584600 (E_RNA) where: Base-Base interactions energy: -394.518 where: short stacking energy: -151.914 Base-Backbone interact. energy: 5.318 local terms energy: -200.384181 where: bonds (distance) C4'-P energy: -38.942 bonds (distance) P-C4' energy: -48.182 flat angles C4'-P-C4' energy: -36.799 flat angles P-C4'-P energy: -33.515 tors. eta vs tors. theta energy: -42.946 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 460 Temperature: 0.950000 Total energy: -712.469515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.469515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.269515 (E_RNA) where: Base-Base interactions energy: -393.144 where: short stacking energy: -154.583 Base-Backbone interact. energy: 5.386 local terms energy: -200.511744 where: bonds (distance) C4'-P energy: -40.079 bonds (distance) P-C4' energy: -47.027 flat angles C4'-P-C4' energy: -35.936 flat angles P-C4'-P energy: -34.184 tors. eta vs tors. theta energy: -43.286 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 460 Temperature: 1.000000 Total energy: -718.453880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.453880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.253880 (E_RNA) where: Base-Base interactions energy: -402.572 where: short stacking energy: -148.512 Base-Backbone interact. energy: 4.933 local terms energy: -196.614889 where: bonds (distance) C4'-P energy: -40.249 bonds (distance) P-C4' energy: -47.918 flat angles C4'-P-C4' energy: -35.674 flat angles P-C4'-P energy: -33.152 tors. eta vs tors. theta energy: -39.622 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 460 Temperature: 1.050000 Total energy: -712.384072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.384072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.184072 (E_RNA) where: Base-Base interactions energy: -395.698 where: short stacking energy: -148.662 Base-Backbone interact. energy: 5.401 local terms energy: -197.886492 where: bonds (distance) C4'-P energy: -38.734 bonds (distance) P-C4' energy: -46.382 flat angles C4'-P-C4' energy: -36.351 flat angles P-C4'-P energy: -33.663 tors. eta vs tors. theta energy: -42.757 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 460 Temperature: 1.100000 Total energy: -704.763476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.763476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.563476 (E_RNA) where: Base-Base interactions energy: -390.986 where: short stacking energy: -148.061 Base-Backbone interact. energy: 5.458 local terms energy: -195.034967 where: bonds (distance) C4'-P energy: -39.885 bonds (distance) P-C4' energy: -47.946 flat angles C4'-P-C4' energy: -35.874 flat angles P-C4'-P energy: -32.643 tors. eta vs tors. theta energy: -38.687 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 460 Temperature: 1.150000 Total energy: -706.525144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.525144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.325144 (E_RNA) where: Base-Base interactions energy: -389.185 where: short stacking energy: -142.029 Base-Backbone interact. energy: 4.721 local terms energy: -197.861425 where: bonds (distance) C4'-P energy: -40.162 bonds (distance) P-C4' energy: -46.614 flat angles C4'-P-C4' energy: -35.387 flat angles P-C4'-P energy: -33.675 tors. eta vs tors. theta energy: -42.023 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 460 Temperature: 1.200000 Total energy: -701.443841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.443841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.243841 (E_RNA) where: Base-Base interactions energy: -392.470 where: short stacking energy: -140.018 Base-Backbone interact. energy: 5.223 local terms energy: -189.996921 where: bonds (distance) C4'-P energy: -38.100 bonds (distance) P-C4' energy: -47.943 flat angles C4'-P-C4' energy: -32.050 flat angles P-C4'-P energy: -32.180 tors. eta vs tors. theta energy: -39.724 Dist. restrs. and SS energy: -124.200 (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: 460 Temperature: 1.250000 Total energy: -702.958417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.958417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.758417 (E_RNA) where: Base-Base interactions energy: -388.317 where: short stacking energy: -149.878 Base-Backbone interact. energy: 5.402 local terms energy: -195.843408 where: bonds (distance) C4'-P energy: -37.740 bonds (distance) P-C4' energy: -47.259 flat angles C4'-P-C4' energy: -35.962 flat angles P-C4'-P energy: -34.751 tors. eta vs tors. theta energy: -40.131 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 460 Temperature: 1.300000 Total energy: -699.728909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.728909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.528909 (E_RNA) where: Base-Base interactions energy: -389.980 where: short stacking energy: -142.726 Base-Backbone interact. energy: 5.427 local terms energy: -190.976463 where: bonds (distance) C4'-P energy: -38.012 bonds (distance) P-C4' energy: -47.403 flat angles C4'-P-C4' energy: -31.664 flat angles P-C4'-P energy: -33.447 tors. eta vs tors. theta energy: -40.450 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 460 Temperature: 1.350000 Total energy: -703.044871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.044871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.844871 (E_RNA) where: Base-Base interactions energy: -393.982 where: short stacking energy: -145.997 Base-Backbone interact. energy: 5.393 local terms energy: -190.255807 where: bonds (distance) C4'-P energy: -38.865 bonds (distance) P-C4' energy: -45.638 flat angles C4'-P-C4' energy: -34.208 flat angles P-C4'-P energy: -30.727 tors. eta vs tors. theta energy: -40.817 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 461 Temperature: 0.900000 Total energy: -717.104399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.104399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.904399 (E_RNA) where: Base-Base interactions energy: -397.477 where: short stacking energy: -153.341 Base-Backbone interact. energy: 5.324 local terms energy: -200.750883 where: bonds (distance) C4'-P energy: -39.955 bonds (distance) P-C4' energy: -47.943 flat angles C4'-P-C4' energy: -36.904 flat angles P-C4'-P energy: -33.006 tors. eta vs tors. theta energy: -42.944 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 461 Temperature: 0.950000 Total energy: -715.817695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.817695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.617695 (E_RNA) where: Base-Base interactions energy: -398.853 where: short stacking energy: -153.569 Base-Backbone interact. energy: 5.363 local terms energy: -198.127468 where: bonds (distance) C4'-P energy: -40.464 bonds (distance) P-C4' energy: -46.869 flat angles C4'-P-C4' energy: -35.559 flat angles P-C4'-P energy: -32.615 tors. eta vs tors. theta energy: -42.621 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 461 Temperature: 1.000000 Total energy: -714.582963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.582963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.382963 (E_RNA) where: Base-Base interactions energy: -399.569 where: short stacking energy: -150.406 Base-Backbone interact. energy: 4.969 local terms energy: -195.783638 where: bonds (distance) C4'-P energy: -38.299 bonds (distance) P-C4' energy: -47.452 flat angles C4'-P-C4' energy: -32.505 flat angles P-C4'-P energy: -33.012 tors. eta vs tors. theta energy: -44.516 Dist. restrs. and SS energy: -124.200 (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: 7 ===================================== Write number: 461 Temperature: 1.050000 Total energy: -713.781025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.781025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.581025 (E_RNA) where: Base-Base interactions energy: -395.389 where: short stacking energy: -150.831 Base-Backbone interact. energy: 5.300 local terms energy: -199.491502 where: bonds (distance) C4'-P energy: -39.611 bonds (distance) P-C4' energy: -47.918 flat angles C4'-P-C4' energy: -34.843 flat angles P-C4'-P energy: -34.639 tors. eta vs tors. theta energy: -42.481 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 461 Temperature: 1.100000 Total energy: -713.503583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.503583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.303583 (E_RNA) where: Base-Base interactions energy: -395.356 where: short stacking energy: -151.909 Base-Backbone interact. energy: 5.737 local terms energy: -199.684207 where: bonds (distance) C4'-P energy: -38.436 bonds (distance) P-C4' energy: -47.431 flat angles C4'-P-C4' energy: -36.852 flat angles P-C4'-P energy: -33.964 tors. eta vs tors. theta energy: -43.001 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 461 Temperature: 1.150000 Total energy: -706.819419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.819419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.619419 (E_RNA) where: Base-Base interactions energy: -390.003 where: short stacking energy: -153.886 Base-Backbone interact. energy: 5.248 local terms energy: -197.863953 where: bonds (distance) C4'-P energy: -39.077 bonds (distance) P-C4' energy: -47.918 flat angles C4'-P-C4' energy: -35.252 flat angles P-C4'-P energy: -32.442 tors. eta vs tors. theta energy: -43.175 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 461 Temperature: 1.200000 Total energy: -708.066599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.066599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.866599 (E_RNA) where: Base-Base interactions energy: -394.322 where: short stacking energy: -145.909 Base-Backbone interact. energy: 5.334 local terms energy: -194.879238 where: bonds (distance) C4'-P energy: -38.758 bonds (distance) P-C4' energy: -48.179 flat angles C4'-P-C4' energy: -36.391 flat angles P-C4'-P energy: -29.603 tors. eta vs tors. theta energy: -41.949 Dist. restrs. and SS energy: -124.200 (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: 5 ===================================== Write number: 461 Temperature: 1.250000 Total energy: -702.213439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.213439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.013439 (E_RNA) where: Base-Base interactions energy: -388.136 where: short stacking energy: -149.161 Base-Backbone interact. energy: 5.399 local terms energy: -195.276825 where: bonds (distance) C4'-P energy: -39.583 bonds (distance) P-C4' energy: -47.164 flat angles C4'-P-C4' energy: -35.554 flat angles P-C4'-P energy: -30.586 tors. eta vs tors. theta energy: -42.390 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 461 Temperature: 1.300000 Total energy: -701.037979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.037979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.837979 (E_RNA) where: Base-Base interactions energy: -386.705 where: short stacking energy: -149.673 Base-Backbone interact. energy: 5.467 local terms energy: -195.599883 where: bonds (distance) C4'-P energy: -39.831 bonds (distance) P-C4' energy: -47.263 flat angles C4'-P-C4' energy: -33.057 flat angles P-C4'-P energy: -32.670 tors. eta vs tors. theta energy: -42.780 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 461 Temperature: 1.350000 Total energy: -702.640463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.640463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.440463 (E_RNA) where: Base-Base interactions energy: -389.251 where: short stacking energy: -145.327 Base-Backbone interact. energy: 5.353 local terms energy: -194.542599 where: bonds (distance) C4'-P energy: -35.346 bonds (distance) P-C4' energy: -47.489 flat angles C4'-P-C4' energy: -35.744 flat angles P-C4'-P energy: -34.105 tors. eta vs tors. theta energy: -41.859 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 462 Temperature: 0.900000 Total energy: -712.733878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.733878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.533878 (E_RNA) where: Base-Base interactions energy: -397.172 where: short stacking energy: -149.795 Base-Backbone interact. energy: 5.276 local terms energy: -196.637520 where: bonds (distance) C4'-P energy: -37.533 bonds (distance) P-C4' energy: -46.125 flat angles C4'-P-C4' energy: -34.935 flat angles P-C4'-P energy: -34.843 tors. eta vs tors. theta energy: -43.201 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 462 Temperature: 0.950000 Total energy: -715.770740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.770740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.570740 (E_RNA) where: Base-Base interactions energy: -396.238 where: short stacking energy: -153.133 Base-Backbone interact. energy: 5.020 local terms energy: -200.352069 where: bonds (distance) C4'-P energy: -40.348 bonds (distance) P-C4' energy: -47.235 flat angles C4'-P-C4' energy: -35.324 flat angles P-C4'-P energy: -33.591 tors. eta vs tors. theta energy: -43.854 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 462 Temperature: 1.000000 Total energy: -711.165450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.165450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.965450 (E_RNA) where: Base-Base interactions energy: -394.803 where: short stacking energy: -154.414 Base-Backbone interact. energy: 5.371 local terms energy: -197.533225 where: bonds (distance) C4'-P energy: -39.495 bonds (distance) P-C4' energy: -47.943 flat angles C4'-P-C4' energy: -34.947 flat angles P-C4'-P energy: -32.791 tors. eta vs tors. theta energy: -42.358 Dist. restrs. and SS energy: -124.200 (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: 6 ===================================== Write number: 462 Temperature: 1.050000 Total energy: -705.725077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.725077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.525077 (E_RNA) where: Base-Base interactions energy: -389.335 where: short stacking energy: -152.403 Base-Backbone interact. energy: 5.349 local terms energy: -197.538280 where: bonds (distance) C4'-P energy: -40.071 bonds (distance) P-C4' energy: -47.263 flat angles C4'-P-C4' energy: -33.675 flat angles P-C4'-P energy: -34.651 tors. eta vs tors. theta energy: -41.878 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 462 Temperature: 1.100000 Total energy: -707.990377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.990377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.790377 (E_RNA) where: Base-Base interactions energy: -392.955 where: short stacking energy: -141.588 Base-Backbone interact. energy: 5.378 local terms energy: -196.214090 where: bonds (distance) C4'-P energy: -40.456 bonds (distance) P-C4' energy: -48.179 flat angles C4'-P-C4' energy: -35.263 flat angles P-C4'-P energy: -30.890 tors. eta vs tors. theta energy: -41.426 Dist. restrs. and SS energy: -124.200 (S_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: 462 Temperature: 1.150000 Total energy: -712.125420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.125420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.925420 (E_RNA) where: Base-Base interactions energy: -398.972 where: short stacking energy: -153.202 Base-Backbone interact. energy: 5.287 local terms energy: -194.239995 where: bonds (distance) C4'-P energy: -38.854 bonds (distance) P-C4' energy: -47.263 flat angles C4'-P-C4' energy: -33.705 flat angles P-C4'-P energy: -31.416 tors. eta vs tors. theta energy: -43.003 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 462 Temperature: 1.200000 Total energy: -707.225090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.225090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.025090 (E_RNA) where: Base-Base interactions energy: -389.624 where: short stacking energy: -145.628 Base-Backbone interact. energy: 5.292 local terms energy: -198.693453 where: bonds (distance) C4'-P energy: -39.619 bonds (distance) P-C4' energy: -47.921 flat angles C4'-P-C4' energy: -35.569 flat angles P-C4'-P energy: -33.900 tors. eta vs tors. theta energy: -41.684 Dist. restrs. and SS energy: -124.200 (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: 10 ===================================== Write number: 462 Temperature: 1.250000 Total energy: -703.486080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.486080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.286080 (E_RNA) where: Base-Base interactions energy: -385.683 where: short stacking energy: -145.102 Base-Backbone interact. energy: 4.932 local terms energy: -198.535326 where: bonds (distance) C4'-P energy: -39.487 bonds (distance) P-C4' energy: -47.710 flat angles C4'-P-C4' energy: -35.520 flat angles P-C4'-P energy: -32.910 tors. eta vs tors. theta energy: -42.909 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 462 Temperature: 1.300000 Total energy: -702.695020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.695020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.495020 (E_RNA) where: Base-Base interactions energy: -387.918 where: short stacking energy: -146.230 Base-Backbone interact. energy: 5.300 local terms energy: -195.877107 where: bonds (distance) C4'-P energy: -39.247 bonds (distance) P-C4' energy: -44.888 flat angles C4'-P-C4' energy: -36.461 flat angles P-C4'-P energy: -33.642 tors. eta vs tors. theta energy: -41.640 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 462 Temperature: 1.350000 Total energy: -702.965576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.965576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.765576 (E_RNA) where: Base-Base interactions energy: -392.677 where: short stacking energy: -148.058 Base-Backbone interact. energy: 5.469 local terms energy: -191.557417 where: bonds (distance) C4'-P energy: -38.108 bonds (distance) P-C4' energy: -47.492 flat angles C4'-P-C4' energy: -34.891 flat angles P-C4'-P energy: -28.536 tors. eta vs tors. theta energy: -42.530 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 463 Temperature: 0.900000 Total energy: -721.566669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.566669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.366669 (E_RNA) where: Base-Base interactions energy: -403.830 where: short stacking energy: -152.136 Base-Backbone interact. energy: 5.448 local terms energy: -198.984486 where: bonds (distance) C4'-P energy: -39.181 bonds (distance) P-C4' energy: -47.231 flat angles C4'-P-C4' energy: -36.341 flat angles P-C4'-P energy: -33.625 tors. eta vs tors. theta energy: -42.606 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 463 Temperature: 0.950000 Total energy: -722.355691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.355691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.155691 (E_RNA) where: Base-Base interactions energy: -404.904 where: short stacking energy: -148.734 Base-Backbone interact. energy: 5.301 local terms energy: -198.553371 where: bonds (distance) C4'-P energy: -40.100 bonds (distance) P-C4' energy: -48.176 flat angles C4'-P-C4' energy: -35.067 flat angles P-C4'-P energy: -33.781 tors. eta vs tors. theta energy: -41.430 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 463 Temperature: 1.000000 Total energy: -710.968323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.968323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.768323 (E_RNA) where: Base-Base interactions energy: -397.216 where: short stacking energy: -151.039 Base-Backbone interact. energy: 5.469 local terms energy: -195.021207 where: bonds (distance) C4'-P energy: -39.147 bonds (distance) P-C4' energy: -47.456 flat angles C4'-P-C4' energy: -34.329 flat angles P-C4'-P energy: -32.366 tors. eta vs tors. theta energy: -41.724 Dist. restrs. and SS energy: -124.200 (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: 9 ===================================== Write number: 463 Temperature: 1.050000 Total energy: -717.948066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.948066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.748066 (E_RNA) where: Base-Base interactions energy: -401.311 where: short stacking energy: -145.699 Base-Backbone interact. energy: 4.613 local terms energy: -197.050411 where: bonds (distance) C4'-P energy: -40.356 bonds (distance) P-C4' energy: -47.943 flat angles C4'-P-C4' energy: -33.475 flat angles P-C4'-P energy: -33.319 tors. eta vs tors. theta energy: -41.957 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 463 Temperature: 1.100000 Total energy: -710.103937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.103937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.903937 (E_RNA) where: Base-Base interactions energy: -398.322 where: short stacking energy: -153.249 Base-Backbone interact. energy: 6.678 local terms energy: -194.259766 where: bonds (distance) C4'-P energy: -39.583 bonds (distance) P-C4' energy: -45.663 flat angles C4'-P-C4' energy: -36.407 flat angles P-C4'-P energy: -29.506 tors. eta vs tors. theta energy: -43.101 Dist. restrs. and SS energy: -124.200 (S_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: 463 Temperature: 1.150000 Total energy: -711.452445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.452445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.252445 (E_RNA) where: Base-Base interactions energy: -395.033 where: short stacking energy: -152.995 Base-Backbone interact. energy: 5.340 local terms energy: -197.559131 where: bonds (distance) C4'-P energy: -39.255 bonds (distance) P-C4' energy: -47.682 flat angles C4'-P-C4' energy: -36.565 flat angles P-C4'-P energy: -31.118 tors. eta vs tors. theta energy: -42.939 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 463 Temperature: 1.200000 Total energy: -705.924498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.924498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.724498 (E_RNA) where: Base-Base interactions energy: -387.814 where: short stacking energy: -147.410 Base-Backbone interact. energy: 5.406 local terms energy: -199.316018 where: bonds (distance) C4'-P energy: -40.224 bonds (distance) P-C4' energy: -47.682 flat angles C4'-P-C4' energy: -35.601 flat angles P-C4'-P energy: -34.356 tors. eta vs tors. theta energy: -41.453 Dist. restrs. and SS energy: -124.200 (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: 10 ===================================== Write number: 463 Temperature: 1.250000 Total energy: -699.231196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.231196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.031196 (E_RNA) where: Base-Base interactions energy: -381.902 where: short stacking energy: -145.039 Base-Backbone interact. energy: 5.210 local terms energy: -198.339114 where: bonds (distance) C4'-P energy: -40.356 bonds (distance) P-C4' energy: -47.164 flat angles C4'-P-C4' energy: -36.898 flat angles P-C4'-P energy: -32.005 tors. eta vs tors. theta energy: -41.916 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 463 Temperature: 1.300000 Total energy: -692.791066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.791066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.591066 (E_RNA) where: Base-Base interactions energy: -387.455 where: short stacking energy: -140.671 Base-Backbone interact. energy: 5.392 local terms energy: -186.527627 where: bonds (distance) C4'-P energy: -37.248 bonds (distance) P-C4' energy: -46.903 flat angles C4'-P-C4' energy: -32.695 flat angles P-C4'-P energy: -31.708 tors. eta vs tors. theta energy: -37.974 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 463 Temperature: 1.350000 Total energy: -694.924970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.924970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.724970 (E_RNA) where: Base-Base interactions energy: -386.769 where: short stacking energy: -148.810 Base-Backbone interact. energy: 5.738 local terms energy: -189.693131 where: bonds (distance) C4'-P energy: -38.056 bonds (distance) P-C4' energy: -47.027 flat angles C4'-P-C4' energy: -31.246 flat angles P-C4'-P energy: -33.624 tors. eta vs tors. theta energy: -39.741 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 464 Temperature: 0.900000 Total energy: -725.349423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.349423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.149423 (E_RNA) where: Base-Base interactions energy: -409.251 where: short stacking energy: -148.556 Base-Backbone interact. energy: 4.699 local terms energy: -196.596941 where: bonds (distance) C4'-P energy: -40.100 bonds (distance) P-C4' energy: -47.496 flat angles C4'-P-C4' energy: -35.806 flat angles P-C4'-P energy: -32.777 tors. eta vs tors. theta energy: -40.418 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 464 Temperature: 0.950000 Total energy: -715.222659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.222659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.022659 (E_RNA) where: Base-Base interactions energy: -402.216 where: short stacking energy: -151.305 Base-Backbone interact. energy: 5.412 local terms energy: -194.218661 where: bonds (distance) C4'-P energy: -38.286 bonds (distance) P-C4' energy: -48.176 flat angles C4'-P-C4' energy: -33.850 flat angles P-C4'-P energy: -29.592 tors. eta vs tors. theta energy: -44.314 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 464 Temperature: 1.000000 Total energy: -720.901651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.901651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.701651 (E_RNA) where: Base-Base interactions energy: -404.317 where: short stacking energy: -149.100 Base-Backbone interact. energy: 4.656 local terms energy: -197.040381 where: bonds (distance) C4'-P energy: -40.116 bonds (distance) P-C4' energy: -44.524 flat angles C4'-P-C4' energy: -36.930 flat angles P-C4'-P energy: -33.322 tors. eta vs tors. theta energy: -42.149 Dist. restrs. and SS energy: -124.200 (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: 7 ===================================== Write number: 464 Temperature: 1.050000 Total energy: -710.833528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.833528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.633528 (E_RNA) where: Base-Base interactions energy: -398.339 where: short stacking energy: -153.989 Base-Backbone interact. energy: 5.451 local terms energy: -193.744805 where: bonds (distance) C4'-P energy: -40.046 bonds (distance) P-C4' energy: -44.557 flat angles C4'-P-C4' energy: -35.298 flat angles P-C4'-P energy: -31.715 tors. eta vs tors. theta energy: -42.128 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 464 Temperature: 1.100000 Total energy: -712.267157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.267157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.067157 (E_RNA) where: Base-Base interactions energy: -393.360 where: short stacking energy: -151.063 Base-Backbone interact. energy: 5.323 local terms energy: -200.030078 where: bonds (distance) C4'-P energy: -39.591 bonds (distance) P-C4' energy: -48.176 flat angles C4'-P-C4' energy: -35.580 flat angles P-C4'-P energy: -33.871 tors. eta vs tors. theta energy: -42.813 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 464 Temperature: 1.150000 Total energy: -713.297087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.297087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.097087 (E_RNA) where: Base-Base interactions energy: -398.028 where: short stacking energy: -154.743 Base-Backbone interact. energy: 4.335 local terms energy: -195.403739 where: bonds (distance) C4'-P energy: -39.752 bonds (distance) P-C4' energy: -46.192 flat angles C4'-P-C4' energy: -35.757 flat angles P-C4'-P energy: -32.523 tors. eta vs tors. theta energy: -41.180 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 464 Temperature: 1.200000 Total energy: -710.438944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.438944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.238944 (E_RNA) where: Base-Base interactions energy: -393.027 where: short stacking energy: -152.829 Base-Backbone interact. energy: 5.241 local terms energy: -198.452723 where: bonds (distance) C4'-P energy: -40.348 bonds (distance) P-C4' energy: -48.186 flat angles C4'-P-C4' energy: -35.411 flat angles P-C4'-P energy: -32.430 tors. eta vs tors. theta energy: -42.078 Dist. restrs. and SS energy: -124.200 (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: 2 ===================================== Write number: 464 Temperature: 1.250000 Total energy: -710.082060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.082060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.882060 (E_RNA) where: Base-Base interactions energy: -394.633 where: short stacking energy: -151.642 Base-Backbone interact. energy: 5.609 local terms energy: -196.857700 where: bonds (distance) C4'-P energy: -40.054 bonds (distance) P-C4' energy: -46.576 flat angles C4'-P-C4' energy: -36.622 flat angles P-C4'-P energy: -31.438 tors. eta vs tors. theta energy: -42.167 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 464 Temperature: 1.300000 Total energy: -704.192740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.192740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.992740 (E_RNA) where: Base-Base interactions energy: -391.206 where: short stacking energy: -148.648 Base-Backbone interact. energy: 5.267 local terms energy: -194.053210 where: bonds (distance) C4'-P energy: -37.285 bonds (distance) P-C4' energy: -46.809 flat angles C4'-P-C4' energy: -36.079 flat angles P-C4'-P energy: -33.290 tors. eta vs tors. theta energy: -40.590 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 464 Temperature: 1.350000 Total energy: -700.804526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.804526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.604526 (E_RNA) where: Base-Base interactions energy: -383.362 where: short stacking energy: -147.335 Base-Backbone interact. energy: 5.287 local terms energy: -198.530127 where: bonds (distance) C4'-P energy: -39.511 bonds (distance) P-C4' energy: -46.235 flat angles C4'-P-C4' energy: -36.291 flat angles P-C4'-P energy: -32.302 tors. eta vs tors. theta energy: -44.191 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 465 Temperature: 0.900000 Total energy: -724.309710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.309710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.109710 (E_RNA) where: Base-Base interactions energy: -407.596 where: short stacking energy: -148.977 Base-Backbone interact. energy: 5.233 local terms energy: -197.746602 where: bonds (distance) C4'-P energy: -39.172 bonds (distance) P-C4' energy: -47.238 flat angles C4'-P-C4' energy: -36.531 flat angles P-C4'-P energy: -33.296 tors. eta vs tors. theta energy: -41.510 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 465 Temperature: 0.950000 Total energy: -721.734876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.734876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.534876 (E_RNA) where: Base-Base interactions energy: -406.747 where: short stacking energy: -148.966 Base-Backbone interact. energy: 5.185 local terms energy: -195.972554 where: bonds (distance) C4'-P energy: -38.278 bonds (distance) P-C4' energy: -47.241 flat angles C4'-P-C4' energy: -36.637 flat angles P-C4'-P energy: -32.468 tors. eta vs tors. theta energy: -41.348 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 465 Temperature: 1.000000 Total energy: -716.011428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.011428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.811428 (E_RNA) where: Base-Base interactions energy: -395.793 where: short stacking energy: -153.830 Base-Backbone interact. energy: 3.993 local terms energy: -200.010798 where: bonds (distance) C4'-P energy: -39.645 bonds (distance) P-C4' energy: -47.946 flat angles C4'-P-C4' energy: -36.283 flat angles P-C4'-P energy: -33.353 tors. eta vs tors. theta energy: -42.784 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 465 Temperature: 1.050000 Total energy: -713.076304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.076304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.876304 (E_RNA) where: Base-Base interactions energy: -398.866 where: short stacking energy: -156.184 Base-Backbone interact. energy: 5.412 local terms energy: -195.422743 where: bonds (distance) C4'-P energy: -38.083 bonds (distance) P-C4' energy: -47.685 flat angles C4'-P-C4' energy: -35.007 flat angles P-C4'-P energy: -32.937 tors. eta vs tors. theta energy: -41.711 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 465 Temperature: 1.100000 Total energy: -707.298695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.298695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.098695 (E_RNA) where: Base-Base interactions energy: -390.928 where: short stacking energy: -141.775 Base-Backbone interact. energy: 5.424 local terms energy: -197.594111 where: bonds (distance) C4'-P energy: -40.054 bonds (distance) P-C4' energy: -47.682 flat angles C4'-P-C4' energy: -36.741 flat angles P-C4'-P energy: -33.007 tors. eta vs tors. theta energy: -40.110 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 465 Temperature: 1.150000 Total energy: -713.751410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.751410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.551410 (E_RNA) where: Base-Base interactions energy: -397.503 where: short stacking energy: -147.831 Base-Backbone interact. energy: 5.400 local terms energy: -197.448807 where: bonds (distance) C4'-P energy: -40.365 bonds (distance) P-C4' energy: -48.182 flat angles C4'-P-C4' energy: -33.824 flat angles P-C4'-P energy: -34.578 tors. eta vs tors. theta energy: -40.499 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 465 Temperature: 1.200000 Total energy: -707.554681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.554681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.354681 (E_RNA) where: Base-Base interactions energy: -394.707 where: short stacking energy: -146.904 Base-Backbone interact. energy: 5.410 local terms energy: -194.057555 where: bonds (distance) C4'-P energy: -37.114 bonds (distance) P-C4' energy: -47.685 flat angles C4'-P-C4' energy: -35.501 flat angles P-C4'-P energy: -32.339 tors. eta vs tors. theta energy: -41.417 Dist. restrs. and SS energy: -124.200 (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: 465 Temperature: 1.250000 Total energy: -712.710407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.710407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.510407 (E_RNA) where: Base-Base interactions energy: -396.763 where: short stacking energy: -154.302 Base-Backbone interact. energy: 5.336 local terms energy: -197.083400 where: bonds (distance) C4'-P energy: -39.843 bonds (distance) P-C4' energy: -46.185 flat angles C4'-P-C4' energy: -34.998 flat angles P-C4'-P energy: -34.426 tors. eta vs tors. theta energy: -41.631 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 465 Temperature: 1.300000 Total energy: -710.245968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.245968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.045968 (E_RNA) where: Base-Base interactions energy: -392.436 where: short stacking energy: -152.271 Base-Backbone interact. energy: 5.314 local terms energy: -198.924334 where: bonds (distance) C4'-P energy: -39.645 bonds (distance) P-C4' energy: -47.452 flat angles C4'-P-C4' energy: -36.004 flat angles P-C4'-P energy: -33.505 tors. eta vs tors. theta energy: -42.318 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 465 Temperature: 1.350000 Total energy: -700.090276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.090276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.890276 (E_RNA) where: Base-Base interactions energy: -386.199 where: short stacking energy: -150.732 Base-Backbone interact. energy: 5.309 local terms energy: -194.999350 where: bonds (distance) C4'-P energy: -39.425 bonds (distance) P-C4' energy: -46.744 flat angles C4'-P-C4' energy: -33.817 flat angles P-C4'-P energy: -33.932 tors. eta vs tors. theta energy: -41.082 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 466 Temperature: 0.900000 Total energy: -722.272814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.272814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.072814 (E_RNA) where: Base-Base interactions energy: -408.370 where: short stacking energy: -149.000 Base-Backbone interact. energy: 5.256 local terms energy: -194.959221 where: bonds (distance) C4'-P energy: -39.992 bonds (distance) P-C4' energy: -44.747 flat angles C4'-P-C4' energy: -35.740 flat angles P-C4'-P energy: -33.226 tors. eta vs tors. theta energy: -41.254 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 466 Temperature: 0.950000 Total energy: -723.151726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.151726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.951726 (E_RNA) where: Base-Base interactions energy: -407.156 where: short stacking energy: -149.219 Base-Backbone interact. energy: 5.232 local terms energy: -197.027340 where: bonds (distance) C4'-P energy: -40.356 bonds (distance) P-C4' energy: -47.939 flat angles C4'-P-C4' energy: -34.964 flat angles P-C4'-P energy: -32.545 tors. eta vs tors. theta energy: -41.223 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 466 Temperature: 1.000000 Total energy: -715.721548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.721548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.521548 (E_RNA) where: Base-Base interactions energy: -399.921 where: short stacking energy: -150.010 Base-Backbone interact. energy: 5.379 local terms energy: -196.979518 where: bonds (distance) C4'-P energy: -38.874 bonds (distance) P-C4' energy: -47.943 flat angles C4'-P-C4' energy: -34.961 flat angles P-C4'-P energy: -30.942 tors. eta vs tors. theta energy: -44.260 Dist. restrs. and SS energy: -124.200 (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: 1 ===================================== Write number: 466 Temperature: 1.050000 Total energy: -712.289837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.289837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.089837 (E_RNA) where: Base-Base interactions energy: -396.355 where: short stacking energy: -153.487 Base-Backbone interact. energy: 5.200 local terms energy: -196.934443 where: bonds (distance) C4'-P energy: -39.085 bonds (distance) P-C4' energy: -48.172 flat angles C4'-P-C4' energy: -36.336 flat angles P-C4'-P energy: -31.779 tors. eta vs tors. theta energy: -41.562 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 466 Temperature: 1.100000 Total energy: -698.819066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.819066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.619066 (E_RNA) where: Base-Base interactions energy: -383.381 where: short stacking energy: -150.175 Base-Backbone interact. energy: 5.414 local terms energy: -196.651945 where: bonds (distance) C4'-P energy: -40.071 bonds (distance) P-C4' energy: -48.176 flat angles C4'-P-C4' energy: -33.730 flat angles P-C4'-P energy: -33.888 tors. eta vs tors. theta energy: -40.787 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 466 Temperature: 1.150000 Total energy: -706.063899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.063899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.863899 (E_RNA) where: Base-Base interactions energy: -391.707 where: short stacking energy: -146.458 Base-Backbone interact. energy: 5.063 local terms energy: -195.219985 where: bonds (distance) C4'-P energy: -40.249 bonds (distance) P-C4' energy: -44.544 flat angles C4'-P-C4' energy: -36.272 flat angles P-C4'-P energy: -33.471 tors. eta vs tors. theta energy: -40.684 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 466 Temperature: 1.200000 Total energy: -706.957815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.957815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.757815 (E_RNA) where: Base-Base interactions energy: -394.679 where: short stacking energy: -146.137 Base-Backbone interact. energy: 5.181 local terms energy: -193.259827 where: bonds (distance) C4'-P energy: -39.752 bonds (distance) P-C4' energy: -45.099 flat angles C4'-P-C4' energy: -34.914 flat angles P-C4'-P energy: -32.535 tors. eta vs tors. theta energy: -40.959 Dist. restrs. and SS energy: -124.200 (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: 10 ===================================== Write number: 466 Temperature: 1.250000 Total energy: -704.228084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.228084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.028084 (E_RNA) where: Base-Base interactions energy: -396.505 where: short stacking energy: -150.484 Base-Backbone interact. energy: 5.453 local terms energy: -188.975449 where: bonds (distance) C4'-P energy: -37.682 bonds (distance) P-C4' energy: -43.221 flat angles C4'-P-C4' energy: -35.102 flat angles P-C4'-P energy: -30.663 tors. eta vs tors. theta energy: -42.307 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 466 Temperature: 1.300000 Total energy: -699.029449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.029449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.829449 (E_RNA) where: Base-Base interactions energy: -385.247 where: short stacking energy: -140.871 Base-Backbone interact. energy: 4.646 local terms energy: -194.228727 where: bonds (distance) C4'-P energy: -40.356 bonds (distance) P-C4' energy: -47.256 flat angles C4'-P-C4' energy: -36.797 flat angles P-C4'-P energy: -32.778 tors. eta vs tors. theta energy: -37.042 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 466 Temperature: 1.350000 Total energy: -700.760750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.760750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.560750 (E_RNA) where: Base-Base interactions energy: -384.313 where: short stacking energy: -146.032 Base-Backbone interact. energy: 5.443 local terms energy: -197.691197 where: bonds (distance) C4'-P energy: -39.044 bonds (distance) P-C4' energy: -46.809 flat angles C4'-P-C4' energy: -34.480 flat angles P-C4'-P energy: -35.130 tors. eta vs tors. theta energy: -42.228 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 467 Temperature: 0.900000 Total energy: -723.798663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.798663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.598663 (E_RNA) where: Base-Base interactions energy: -406.454 where: short stacking energy: -149.768 Base-Backbone interact. energy: 5.310 local terms energy: -198.454596 where: bonds (distance) C4'-P energy: -40.464 bonds (distance) P-C4' energy: -47.943 flat angles C4'-P-C4' energy: -35.376 flat angles P-C4'-P energy: -33.255 tors. eta vs tors. theta energy: -41.417 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 467 Temperature: 0.950000 Total energy: -716.616154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.616154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.416154 (E_RNA) where: Base-Base interactions energy: -398.429 where: short stacking energy: -151.782 Base-Backbone interact. energy: 4.962 local terms energy: -198.948521 where: bonds (distance) C4'-P energy: -40.054 bonds (distance) P-C4' energy: -47.918 flat angles C4'-P-C4' energy: -36.153 flat angles P-C4'-P energy: -31.672 tors. eta vs tors. theta energy: -43.151 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 467 Temperature: 1.000000 Total energy: -717.371224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.371224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.171224 (E_RNA) where: Base-Base interactions energy: -404.890 where: short stacking energy: -144.928 Base-Backbone interact. energy: 6.136 local terms energy: -194.417253 where: bonds (distance) C4'-P energy: -38.734 bonds (distance) P-C4' energy: -47.259 flat angles C4'-P-C4' energy: -35.182 flat angles P-C4'-P energy: -33.242 tors. eta vs tors. theta energy: -40.000 Dist. restrs. and SS energy: -124.200 (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: 7 ===================================== Write number: 467 Temperature: 1.050000 Total energy: -708.408919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.408919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.208919 (E_RNA) where: Base-Base interactions energy: -391.315 where: short stacking energy: -149.011 Base-Backbone interact. energy: 5.325 local terms energy: -198.219063 where: bonds (distance) C4'-P energy: -40.108 bonds (distance) P-C4' energy: -47.220 flat angles C4'-P-C4' energy: -35.682 flat angles P-C4'-P energy: -33.406 tors. eta vs tors. theta energy: -41.803 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 467 Temperature: 1.100000 Total energy: -708.934897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.934897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.734897 (E_RNA) where: Base-Base interactions energy: -399.438 where: short stacking energy: -145.987 Base-Backbone interact. energy: 4.924 local terms energy: -190.220876 where: bonds (distance) C4'-P energy: -35.012 bonds (distance) P-C4' energy: -45.784 flat angles C4'-P-C4' energy: -35.913 flat angles P-C4'-P energy: -32.565 tors. eta vs tors. theta energy: -40.946 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 467 Temperature: 1.150000 Total energy: -709.846380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.846380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.646380 (E_RNA) where: Base-Base interactions energy: -396.060 where: short stacking energy: -143.818 Base-Backbone interact. energy: 4.662 local terms energy: -194.248551 where: bonds (distance) C4'-P energy: -38.734 bonds (distance) P-C4' energy: -47.664 flat angles C4'-P-C4' energy: -34.646 flat angles P-C4'-P energy: -33.791 tors. eta vs tors. theta energy: -39.414 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 467 Temperature: 1.200000 Total energy: -710.146588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.146588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.946588 (E_RNA) where: Base-Base interactions energy: -395.631 where: short stacking energy: -149.657 Base-Backbone interact. energy: 5.393 local terms energy: -195.708343 where: bonds (distance) C4'-P energy: -39.963 bonds (distance) P-C4' energy: -47.428 flat angles C4'-P-C4' energy: -36.177 flat angles P-C4'-P energy: -29.599 tors. eta vs tors. theta energy: -42.541 Dist. restrs. and SS energy: -124.200 (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: 4 ===================================== Write number: 467 Temperature: 1.250000 Total energy: -706.916109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.916109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.716109 (E_RNA) where: Base-Base interactions energy: -391.221 where: short stacking energy: -148.602 Base-Backbone interact. energy: 8.041 local terms energy: -199.535875 where: bonds (distance) C4'-P energy: -39.611 bonds (distance) P-C4' energy: -47.030 flat angles C4'-P-C4' energy: -36.542 flat angles P-C4'-P energy: -33.663 tors. eta vs tors. theta energy: -42.690 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 467 Temperature: 1.300000 Total energy: -704.900542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.900542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.700542 (E_RNA) where: Base-Base interactions energy: -390.494 where: short stacking energy: -150.628 Base-Backbone interact. energy: 5.757 local terms energy: -195.963260 where: bonds (distance) C4'-P energy: -39.371 bonds (distance) P-C4' energy: -43.959 flat angles C4'-P-C4' energy: -36.296 flat angles P-C4'-P energy: -33.647 tors. eta vs tors. theta energy: -42.690 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 467 Temperature: 1.350000 Total energy: -702.436783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.436783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.236783 (E_RNA) where: Base-Base interactions energy: -393.771 where: short stacking energy: -147.957 Base-Backbone interact. energy: 5.384 local terms energy: -189.849894 where: bonds (distance) C4'-P energy: -38.394 bonds (distance) P-C4' energy: -43.468 flat angles C4'-P-C4' energy: -34.164 flat angles P-C4'-P energy: -31.478 tors. eta vs tors. theta energy: -42.345 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 468 Temperature: 0.900000 Total energy: -717.177343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.177343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.977343 (E_RNA) where: Base-Base interactions energy: -398.905 where: short stacking energy: -154.135 Base-Backbone interact. energy: 5.314 local terms energy: -199.386708 where: bonds (distance) C4'-P energy: -40.116 bonds (distance) P-C4' energy: -48.179 flat angles C4'-P-C4' energy: -34.701 flat angles P-C4'-P energy: -33.608 tors. eta vs tors. theta energy: -42.782 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 468 Temperature: 0.950000 Total energy: -720.457189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.457189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.257189 (E_RNA) where: Base-Base interactions energy: -405.779 where: short stacking energy: -147.807 Base-Backbone interact. energy: 4.482 local terms energy: -194.959773 where: bonds (distance) C4'-P energy: -38.249 bonds (distance) P-C4' energy: -47.164 flat angles C4'-P-C4' energy: -35.200 flat angles P-C4'-P energy: -32.477 tors. eta vs tors. theta energy: -41.869 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 468 Temperature: 1.000000 Total energy: -714.087366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.087366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.887366 (E_RNA) where: Base-Base interactions energy: -397.374 where: short stacking energy: -144.746 Base-Backbone interact. energy: 3.666 local terms energy: -196.179311 where: bonds (distance) C4'-P energy: -39.868 bonds (distance) P-C4' energy: -48.176 flat angles C4'-P-C4' energy: -36.037 flat angles P-C4'-P energy: -33.103 tors. eta vs tors. theta energy: -38.996 Dist. restrs. and SS energy: -124.200 (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: 3 ===================================== Write number: 468 Temperature: 1.050000 Total energy: -711.348426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.348426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.148426 (E_RNA) where: Base-Base interactions energy: -396.493 where: short stacking energy: -145.409 Base-Backbone interact. energy: 4.789 local terms energy: -195.444909 where: bonds (distance) C4'-P energy: -37.602 bonds (distance) P-C4' energy: -47.452 flat angles C4'-P-C4' energy: -35.976 flat angles P-C4'-P energy: -33.466 tors. eta vs tors. theta energy: -40.948 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 468 Temperature: 1.100000 Total energy: -704.007765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.007765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.807765 (E_RNA) where: Base-Base interactions energy: -387.933 where: short stacking energy: -151.162 Base-Backbone interact. energy: 5.076 local terms energy: -196.950678 where: bonds (distance) C4'-P energy: -38.920 bonds (distance) P-C4' energy: -47.452 flat angles C4'-P-C4' energy: -36.553 flat angles P-C4'-P energy: -31.800 tors. eta vs tors. theta energy: -42.225 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 468 Temperature: 1.150000 Total energy: -710.314632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.314632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.114632 (E_RNA) where: Base-Base interactions energy: -392.479 where: short stacking energy: -152.830 Base-Backbone interact. energy: 5.390 local terms energy: -199.026061 where: bonds (distance) C4'-P energy: -38.775 bonds (distance) P-C4' energy: -47.918 flat angles C4'-P-C4' energy: -36.568 flat angles P-C4'-P energy: -32.968 tors. eta vs tors. theta energy: -42.797 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 468 Temperature: 1.200000 Total energy: -712.984988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.984988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.784988 (E_RNA) where: Base-Base interactions energy: -398.157 where: short stacking energy: -148.504 Base-Backbone interact. energy: 4.201 local terms energy: -194.829698 where: bonds (distance) C4'-P energy: -35.806 bonds (distance) P-C4' energy: -47.452 flat angles C4'-P-C4' energy: -36.217 flat angles P-C4'-P energy: -33.726 tors. eta vs tors. theta energy: -41.629 Dist. restrs. and SS energy: -124.200 (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: 468 Temperature: 1.250000 Total energy: -717.525500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.525500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.325500 (E_RNA) where: Base-Base interactions energy: -405.093 where: short stacking energy: -147.635 Base-Backbone interact. energy: 5.089 local terms energy: -193.321303 where: bonds (distance) C4'-P energy: -39.289 bonds (distance) P-C4' energy: -46.382 flat angles C4'-P-C4' energy: -36.516 flat angles P-C4'-P energy: -29.187 tors. eta vs tors. theta energy: -41.948 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 468 Temperature: 1.300000 Total energy: -703.124984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.124984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.924984 (E_RNA) where: Base-Base interactions energy: -392.603 where: short stacking energy: -144.126 Base-Backbone interact. energy: 4.801 local terms energy: -191.122190 where: bonds (distance) C4'-P energy: -38.356 bonds (distance) P-C4' energy: -43.391 flat angles C4'-P-C4' energy: -35.454 flat angles P-C4'-P energy: -30.598 tors. eta vs tors. theta energy: -43.323 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 468 Temperature: 1.350000 Total energy: -706.278920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.278920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.078920 (E_RNA) where: Base-Base interactions energy: -388.261 where: short stacking energy: -147.245 Base-Backbone interact. energy: 5.298 local terms energy: -199.115840 where: bonds (distance) C4'-P energy: -38.618 bonds (distance) P-C4' energy: -47.492 flat angles C4'-P-C4' energy: -36.270 flat angles P-C4'-P energy: -34.180 tors. eta vs tors. theta energy: -42.556 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 469 Temperature: 0.900000 Total energy: -715.463125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.463125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.263125 (E_RNA) where: Base-Base interactions energy: -401.877 where: short stacking energy: -153.008 Base-Backbone interact. energy: 5.258 local terms energy: -194.644231 where: bonds (distance) C4'-P energy: -38.370 bonds (distance) P-C4' energy: -47.492 flat angles C4'-P-C4' energy: -35.607 flat angles P-C4'-P energy: -32.212 tors. eta vs tors. theta energy: -40.963 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 469 Temperature: 0.950000 Total energy: -714.203932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.203932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.003932 (E_RNA) where: Base-Base interactions energy: -396.459 where: short stacking energy: -155.524 Base-Backbone interact. energy: 5.442 local terms energy: -198.987357 where: bonds (distance) C4'-P energy: -40.108 bonds (distance) P-C4' energy: -47.713 flat angles C4'-P-C4' energy: -35.607 flat angles P-C4'-P energy: -33.712 tors. eta vs tors. theta energy: -41.847 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 469 Temperature: 1.000000 Total energy: -713.787664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.787664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.587664 (E_RNA) where: Base-Base interactions energy: -401.152 where: short stacking energy: -154.154 Base-Backbone interact. energy: 5.428 local terms energy: -193.864124 where: bonds (distance) C4'-P energy: -38.514 bonds (distance) P-C4' energy: -47.002 flat angles C4'-P-C4' energy: -34.295 flat angles P-C4'-P energy: -30.630 tors. eta vs tors. theta energy: -43.424 Dist. restrs. and SS energy: -124.200 (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: 6 ===================================== Write number: 469 Temperature: 1.050000 Total energy: -699.939027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.939027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.739027 (E_RNA) where: Base-Base interactions energy: -383.308 where: short stacking energy: -143.519 Base-Backbone interact. energy: 5.405 local terms energy: -197.835887 where: bonds (distance) C4'-P energy: -38.361 bonds (distance) P-C4' energy: -47.710 flat angles C4'-P-C4' energy: -36.684 flat angles P-C4'-P energy: -34.158 tors. eta vs tors. theta energy: -40.923 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 469 Temperature: 1.100000 Total energy: -708.899026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.899026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.699026 (E_RNA) where: Base-Base interactions energy: -395.259 where: short stacking energy: -149.161 Base-Backbone interact. energy: 5.298 local terms energy: -194.738841 where: bonds (distance) C4'-P energy: -39.227 bonds (distance) P-C4' energy: -47.220 flat angles C4'-P-C4' energy: -34.572 flat angles P-C4'-P energy: -33.718 tors. eta vs tors. theta energy: -40.002 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 469 Temperature: 1.150000 Total energy: -711.367568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.367568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.167568 (E_RNA) where: Base-Base interactions energy: -396.568 where: short stacking energy: -147.179 Base-Backbone interact. energy: 4.912 local terms energy: -195.511158 where: bonds (distance) C4'-P energy: -39.309 bonds (distance) P-C4' energy: -47.950 flat angles C4'-P-C4' energy: -36.058 flat angles P-C4'-P energy: -33.007 tors. eta vs tors. theta energy: -39.187 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 469 Temperature: 1.200000 Total energy: -703.542560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.542560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.342560 (E_RNA) where: Base-Base interactions energy: -390.241 where: short stacking energy: -151.139 Base-Backbone interact. energy: 5.249 local terms energy: -194.350583 where: bonds (distance) C4'-P energy: -38.261 bonds (distance) P-C4' energy: -47.139 flat angles C4'-P-C4' energy: -35.759 flat angles P-C4'-P energy: -33.391 tors. eta vs tors. theta energy: -39.800 Dist. restrs. and SS energy: -124.200 (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: 2 ===================================== Write number: 469 Temperature: 1.250000 Total energy: -702.560540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.560540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.360540 (E_RNA) where: Base-Base interactions energy: -388.474 where: short stacking energy: -151.163 Base-Backbone interact. energy: 5.394 local terms energy: -195.280805 where: bonds (distance) C4'-P energy: -38.766 bonds (distance) P-C4' energy: -47.235 flat angles C4'-P-C4' energy: -35.393 flat angles P-C4'-P energy: -32.912 tors. eta vs tors. theta energy: -40.976 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 469 Temperature: 1.300000 Total energy: -705.452522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.452522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.252522 (E_RNA) where: Base-Base interactions energy: -388.543 where: short stacking energy: -146.525 Base-Backbone interact. energy: 5.861 local terms energy: -198.570317 where: bonds (distance) C4'-P energy: -38.287 bonds (distance) P-C4' energy: -47.397 flat angles C4'-P-C4' energy: -35.827 flat angles P-C4'-P energy: -34.212 tors. eta vs tors. theta energy: -42.847 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 469 Temperature: 1.350000 Total energy: -698.951048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.951048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.751048 (E_RNA) where: Base-Base interactions energy: -388.218 where: short stacking energy: -143.114 Base-Backbone interact. energy: 5.310 local terms energy: -191.843314 where: bonds (distance) C4'-P energy: -39.637 bonds (distance) P-C4' energy: -48.179 flat angles C4'-P-C4' energy: -35.491 flat angles P-C4'-P energy: -29.765 tors. eta vs tors. theta energy: -38.772 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 470 Temperature: 0.900000 Total energy: -716.766857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.766857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.566857 (E_RNA) where: Base-Base interactions energy: -399.923 where: short stacking energy: -153.646 Base-Backbone interact. energy: 5.306 local terms energy: -197.949781 where: bonds (distance) C4'-P energy: -39.201 bonds (distance) P-C4' energy: -47.943 flat angles C4'-P-C4' energy: -34.990 flat angles P-C4'-P energy: -32.406 tors. eta vs tors. theta energy: -43.410 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 470 Temperature: 0.950000 Total energy: -714.943298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.943298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.743298 (E_RNA) where: Base-Base interactions energy: -398.732 where: short stacking energy: -149.967 Base-Backbone interact. energy: 5.443 local terms energy: -197.453789 where: bonds (distance) C4'-P energy: -39.467 bonds (distance) P-C4' energy: -48.179 flat angles C4'-P-C4' energy: -34.716 flat angles P-C4'-P energy: -29.969 tors. eta vs tors. theta energy: -45.123 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 470 Temperature: 1.000000 Total energy: -717.127798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.127798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.927798 (E_RNA) where: Base-Base interactions energy: -403.968 where: short stacking energy: -157.490 Base-Backbone interact. energy: 5.425 local terms energy: -194.385316 where: bonds (distance) C4'-P energy: -39.611 bonds (distance) P-C4' energy: -47.139 flat angles C4'-P-C4' energy: -33.614 flat angles P-C4'-P energy: -31.688 tors. eta vs tors. theta energy: -42.333 Dist. restrs. and SS energy: -124.200 (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: 6 ===================================== Write number: 470 Temperature: 1.050000 Total energy: -712.084118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.084118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.884118 (E_RNA) where: Base-Base interactions energy: -395.287 where: short stacking energy: -153.350 Base-Backbone interact. energy: 5.398 local terms energy: -197.995585 where: bonds (distance) C4'-P energy: -39.645 bonds (distance) P-C4' energy: -47.161 flat angles C4'-P-C4' energy: -35.835 flat angles P-C4'-P energy: -32.454 tors. eta vs tors. theta energy: -42.901 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 470 Temperature: 1.100000 Total energy: -707.802851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.802851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.602851 (E_RNA) where: Base-Base interactions energy: -393.897 where: short stacking energy: -144.985 Base-Backbone interact. energy: 5.248 local terms energy: -194.953190 where: bonds (distance) C4'-P energy: -39.094 bonds (distance) P-C4' energy: -48.182 flat angles C4'-P-C4' energy: -33.471 flat angles P-C4'-P energy: -32.452 tors. eta vs tors. theta energy: -41.754 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 470 Temperature: 1.150000 Total energy: -706.053551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.053551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.853551 (E_RNA) where: Base-Base interactions energy: -392.770 where: short stacking energy: -147.275 Base-Backbone interact. energy: 5.485 local terms energy: -194.569219 where: bonds (distance) C4'-P energy: -36.588 bonds (distance) P-C4' energy: -47.710 flat angles C4'-P-C4' energy: -34.745 flat angles P-C4'-P energy: -34.065 tors. eta vs tors. theta energy: -41.460 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 470 Temperature: 1.200000 Total energy: -701.115738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.115738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.915738 (E_RNA) where: Base-Base interactions energy: -388.850 where: short stacking energy: -148.532 Base-Backbone interact. energy: 5.202 local terms energy: -193.268459 where: bonds (distance) C4'-P energy: -37.317 bonds (distance) P-C4' energy: -43.550 flat angles C4'-P-C4' energy: -36.606 flat angles P-C4'-P energy: -32.991 tors. eta vs tors. theta energy: -42.804 Dist. restrs. and SS energy: -124.200 (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: 1 ===================================== Write number: 470 Temperature: 1.250000 Total energy: -704.406759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.406759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.206759 (E_RNA) where: Base-Base interactions energy: -390.976 where: short stacking energy: -144.591 Base-Backbone interact. energy: 4.973 local terms energy: -194.204271 where: bonds (distance) C4'-P energy: -39.761 bonds (distance) P-C4' energy: -46.713 flat angles C4'-P-C4' energy: -34.649 flat angles P-C4'-P energy: -32.736 tors. eta vs tors. theta energy: -40.345 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 470 Temperature: 1.300000 Total energy: -703.996531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.996531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.796531 (E_RNA) where: Base-Base interactions energy: -390.368 where: short stacking energy: -150.859 Base-Backbone interact. energy: 4.785 local terms energy: -194.212832 where: bonds (distance) C4'-P energy: -39.769 bonds (distance) P-C4' energy: -45.889 flat angles C4'-P-C4' energy: -33.099 flat angles P-C4'-P energy: -34.462 tors. eta vs tors. theta energy: -40.994 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 470 Temperature: 1.350000 Total energy: -696.657360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.657360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.457360 (E_RNA) where: Base-Base interactions energy: -388.640 where: short stacking energy: -146.318 Base-Backbone interact. energy: 5.340 local terms energy: -189.157327 where: bonds (distance) C4'-P energy: -38.286 bonds (distance) P-C4' energy: -47.918 flat angles C4'-P-C4' energy: -31.547 flat angles P-C4'-P energy: -32.754 tors. eta vs tors. theta energy: -38.652 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 471 Temperature: 0.900000 Total energy: -716.484549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.484549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.284549 (E_RNA) where: Base-Base interactions energy: -397.783 where: short stacking energy: -155.628 Base-Backbone interact. energy: 4.944 local terms energy: -199.446204 where: bonds (distance) C4'-P energy: -39.699 bonds (distance) P-C4' energy: -46.096 flat angles C4'-P-C4' energy: -36.194 flat angles P-C4'-P energy: -34.612 tors. eta vs tors. theta energy: -42.846 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 471 Temperature: 0.950000 Total energy: -712.417799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.417799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.217799 (E_RNA) where: Base-Base interactions energy: -394.809 where: short stacking energy: -151.382 Base-Backbone interact. energy: 5.312 local terms energy: -198.720962 where: bonds (distance) C4'-P energy: -40.063 bonds (distance) P-C4' energy: -47.685 flat angles C4'-P-C4' energy: -34.782 flat angles P-C4'-P energy: -33.491 tors. eta vs tors. theta energy: -42.700 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 471 Temperature: 1.000000 Total energy: -713.586714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.586714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.386714 (E_RNA) where: Base-Base interactions energy: -399.691 where: short stacking energy: -153.552 Base-Backbone interact. energy: 5.365 local terms energy: -195.061521 where: bonds (distance) C4'-P energy: -39.718 bonds (distance) P-C4' energy: -46.934 flat angles C4'-P-C4' energy: -34.609 flat angles P-C4'-P energy: -33.094 tors. eta vs tors. theta energy: -40.706 Dist. restrs. and SS energy: -124.200 (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: 4 ===================================== Write number: 471 Temperature: 1.050000 Total energy: -719.746710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.746710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.546710 (E_RNA) where: Base-Base interactions energy: -402.334 where: short stacking energy: -147.405 Base-Backbone interact. energy: 4.861 local terms energy: -198.073228 where: bonds (distance) C4'-P energy: -40.356 bonds (distance) P-C4' energy: -47.918 flat angles C4'-P-C4' energy: -35.896 flat angles P-C4'-P energy: -32.262 tors. eta vs tors. theta energy: -41.641 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 471 Temperature: 1.100000 Total energy: -713.368928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.368928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.168928 (E_RNA) where: Base-Base interactions energy: -398.258 where: short stacking energy: -150.807 Base-Backbone interact. energy: 6.601 local terms energy: -197.512704 where: bonds (distance) C4'-P energy: -38.457 bonds (distance) P-C4' energy: -47.161 flat angles C4'-P-C4' energy: -34.922 flat angles P-C4'-P energy: -31.742 tors. eta vs tors. theta energy: -45.231 Dist. restrs. and SS energy: -124.200 (S_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: 471 Temperature: 1.150000 Total energy: -717.136450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.136450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.936450 (E_RNA) where: Base-Base interactions energy: -401.015 where: short stacking energy: -154.395 Base-Backbone interact. energy: 5.414 local terms energy: -197.335405 where: bonds (distance) C4'-P energy: -39.938 bonds (distance) P-C4' energy: -47.918 flat angles C4'-P-C4' energy: -33.454 flat angles P-C4'-P energy: -31.145 tors. eta vs tors. theta energy: -44.880 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 471 Temperature: 1.200000 Total energy: -705.855198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.855198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.655198 (E_RNA) where: Base-Base interactions energy: -390.230 where: short stacking energy: -144.216 Base-Backbone interact. energy: 5.269 local terms energy: -196.694478 where: bonds (distance) C4'-P energy: -39.699 bonds (distance) P-C4' energy: -47.946 flat angles C4'-P-C4' energy: -36.373 flat angles P-C4'-P energy: -30.303 tors. eta vs tors. theta energy: -42.374 Dist. restrs. and SS energy: -124.200 (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: 10 ===================================== Write number: 471 Temperature: 1.250000 Total energy: -695.787386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.787386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.587386 (E_RNA) where: Base-Base interactions energy: -381.475 where: short stacking energy: -146.539 Base-Backbone interact. energy: 5.524 local terms energy: -195.635816 where: bonds (distance) C4'-P energy: -39.529 bonds (distance) P-C4' energy: -47.685 flat angles C4'-P-C4' energy: -37.043 flat angles P-C4'-P energy: -34.305 tors. eta vs tors. theta energy: -37.074 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 471 Temperature: 1.300000 Total energy: -702.436276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.436276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.236276 (E_RNA) where: Base-Base interactions energy: -389.987 where: short stacking energy: -144.918 Base-Backbone interact. energy: 5.257 local terms energy: -193.505878 where: bonds (distance) C4'-P energy: -39.653 bonds (distance) P-C4' energy: -47.921 flat angles C4'-P-C4' energy: -35.082 flat angles P-C4'-P energy: -31.851 tors. eta vs tors. theta energy: -38.999 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 471 Temperature: 1.350000 Total energy: -707.063429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.063429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.863429 (E_RNA) where: Base-Base interactions energy: -391.175 where: short stacking energy: -143.002 Base-Backbone interact. energy: 4.681 local terms energy: -196.369685 where: bonds (distance) C4'-P energy: -40.046 bonds (distance) P-C4' energy: -46.765 flat angles C4'-P-C4' energy: -34.713 flat angles P-C4'-P energy: -31.313 tors. eta vs tors. theta energy: -43.532 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 472 Temperature: 0.900000 Total energy: -715.707044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.707044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.507044 (E_RNA) where: Base-Base interactions energy: -403.400 where: short stacking energy: -150.306 Base-Backbone interact. energy: 5.351 local terms energy: -193.457520 where: bonds (distance) C4'-P energy: -37.926 bonds (distance) P-C4' energy: -46.611 flat angles C4'-P-C4' energy: -33.346 flat angles P-C4'-P energy: -32.067 tors. eta vs tors. theta energy: -43.508 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 472 Temperature: 0.950000 Total energy: -712.591098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.591098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.391098 (E_RNA) where: Base-Base interactions energy: -396.431 where: short stacking energy: -141.064 Base-Backbone interact. energy: 5.516 local terms energy: -197.475529 where: bonds (distance) C4'-P energy: -40.472 bonds (distance) P-C4' energy: -48.176 flat angles C4'-P-C4' energy: -36.046 flat angles P-C4'-P energy: -32.209 tors. eta vs tors. theta energy: -40.573 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 472 Temperature: 1.000000 Total energy: -714.212457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.212457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.012457 (E_RNA) where: Base-Base interactions energy: -398.931 where: short stacking energy: -146.471 Base-Backbone interact. energy: 4.427 local terms energy: -195.508577 where: bonds (distance) C4'-P energy: -39.114 bonds (distance) P-C4' energy: -47.259 flat angles C4'-P-C4' energy: -35.258 flat angles P-C4'-P energy: -33.756 tors. eta vs tors. theta energy: -40.121 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 472 Temperature: 1.050000 Total energy: -706.391122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.391122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.191122 (E_RNA) where: Base-Base interactions energy: -391.226 where: short stacking energy: -152.825 Base-Backbone interact. energy: 5.224 local terms energy: -196.188487 where: bonds (distance) C4'-P energy: -39.413 bonds (distance) P-C4' energy: -47.710 flat angles C4'-P-C4' energy: -34.572 flat angles P-C4'-P energy: -34.672 tors. eta vs tors. theta energy: -39.822 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 472 Temperature: 1.100000 Total energy: -715.233181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.233181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.033181 (E_RNA) where: Base-Base interactions energy: -397.253 where: short stacking energy: -154.189 Base-Backbone interact. energy: 5.310 local terms energy: -199.090039 where: bonds (distance) C4'-P energy: -39.143 bonds (distance) P-C4' energy: -47.685 flat angles C4'-P-C4' energy: -36.814 flat angles P-C4'-P energy: -32.806 tors. eta vs tors. theta energy: -42.641 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 472 Temperature: 1.150000 Total energy: -699.189762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.189762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.989762 (E_RNA) where: Base-Base interactions energy: -382.029 where: short stacking energy: -145.156 Base-Backbone interact. energy: 4.989 local terms energy: -197.949342 where: bonds (distance) C4'-P energy: -40.348 bonds (distance) P-C4' energy: -47.946 flat angles C4'-P-C4' energy: -34.660 flat angles P-C4'-P energy: -34.661 tors. eta vs tors. theta energy: -40.334 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 472 Temperature: 1.200000 Total energy: -706.138029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.138029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.938029 (E_RNA) where: Base-Base interactions energy: -388.827 where: short stacking energy: -152.130 Base-Backbone interact. energy: 5.313 local terms energy: -198.423557 where: bonds (distance) C4'-P energy: -39.876 bonds (distance) P-C4' energy: -47.939 flat angles C4'-P-C4' energy: -34.707 flat angles P-C4'-P energy: -33.054 tors. eta vs tors. theta energy: -42.846 Dist. restrs. and SS energy: -124.200 (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: 3 ===================================== Write number: 472 Temperature: 1.250000 Total energy: -703.880192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.880192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.680192 (E_RNA) where: Base-Base interactions energy: -393.544 where: short stacking energy: -151.703 Base-Backbone interact. energy: 5.325 local terms energy: -191.461103 where: bonds (distance) C4'-P energy: -38.395 bonds (distance) P-C4' energy: -48.186 flat angles C4'-P-C4' energy: -36.012 flat angles P-C4'-P energy: -28.502 tors. eta vs tors. theta energy: -40.366 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 472 Temperature: 1.300000 Total energy: -698.501713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.501713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.301713 (E_RNA) where: Base-Base interactions energy: -383.252 where: short stacking energy: -145.808 Base-Backbone interact. energy: 6.211 local terms energy: -197.260924 where: bonds (distance) C4'-P energy: -37.727 bonds (distance) P-C4' energy: -47.023 flat angles C4'-P-C4' energy: -37.081 flat angles P-C4'-P energy: -33.465 tors. eta vs tors. theta energy: -41.964 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 472 Temperature: 1.350000 Total energy: -705.387320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.387320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.187320 (E_RNA) where: Base-Base interactions energy: -391.724 where: short stacking energy: -139.585 Base-Backbone interact. energy: 5.319 local terms energy: -194.781816 where: bonds (distance) C4'-P energy: -39.930 bonds (distance) P-C4' energy: -47.657 flat angles C4'-P-C4' energy: -33.923 flat angles P-C4'-P energy: -32.346 tors. eta vs tors. theta energy: -40.926 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 473 Temperature: 0.900000 Total energy: -717.229876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.229876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.029876 (E_RNA) where: Base-Base interactions energy: -400.916 where: short stacking energy: -156.033 Base-Backbone interact. energy: 5.298 local terms energy: -197.411979 where: bonds (distance) C4'-P energy: -40.009 bonds (distance) P-C4' energy: -47.939 flat angles C4'-P-C4' energy: -36.464 flat angles P-C4'-P energy: -30.937 tors. eta vs tors. theta energy: -42.062 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 473 Temperature: 0.950000 Total energy: -716.671161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.671161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.471161 (E_RNA) where: Base-Base interactions energy: -397.592 where: short stacking energy: -152.035 Base-Backbone interact. energy: 5.451 local terms energy: -200.330321 where: bonds (distance) C4'-P energy: -40.108 bonds (distance) P-C4' energy: -46.772 flat angles C4'-P-C4' energy: -36.017 flat angles P-C4'-P energy: -33.128 tors. eta vs tors. theta energy: -44.305 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 473 Temperature: 1.000000 Total energy: -710.567418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.567418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.367418 (E_RNA) where: Base-Base interactions energy: -393.528 where: short stacking energy: -152.285 Base-Backbone interact. energy: 4.819 local terms energy: -197.658547 where: bonds (distance) C4'-P energy: -38.253 bonds (distance) P-C4' energy: -48.179 flat angles C4'-P-C4' energy: -36.499 flat angles P-C4'-P energy: -32.671 tors. eta vs tors. theta energy: -42.056 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 473 Temperature: 1.050000 Total energy: -713.651407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.651407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.451407 (E_RNA) where: Base-Base interactions energy: -396.787 where: short stacking energy: -154.300 Base-Backbone interact. energy: 5.348 local terms energy: -198.012380 where: bonds (distance) C4'-P energy: -40.356 bonds (distance) P-C4' energy: -46.744 flat angles C4'-P-C4' energy: -35.575 flat angles P-C4'-P energy: -31.848 tors. eta vs tors. theta energy: -43.490 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 473 Temperature: 1.100000 Total energy: -715.224625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.224625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.024625 (E_RNA) where: Base-Base interactions energy: -402.315 where: short stacking energy: -144.482 Base-Backbone interact. energy: 5.264 local terms energy: -193.972956 where: bonds (distance) C4'-P energy: -39.885 bonds (distance) P-C4' energy: -48.182 flat angles C4'-P-C4' energy: -32.552 flat angles P-C4'-P energy: -32.997 tors. eta vs tors. theta energy: -40.357 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. 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: -713.946601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.946601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.746601 (E_RNA) where: Base-Base interactions energy: -394.344 where: short stacking energy: -154.299 Base-Backbone interact. energy: 4.279 local terms energy: -199.682339 where: bonds (distance) C4'-P energy: -39.425 bonds (distance) P-C4' energy: -47.918 flat angles C4'-P-C4' energy: -35.986 flat angles P-C4'-P energy: -33.449 tors. eta vs tors. theta energy: -42.904 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 473 Temperature: 1.200000 Total energy: -708.368922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.368922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.168922 (E_RNA) where: Base-Base interactions energy: -394.591 where: short stacking energy: -155.883 Base-Backbone interact. energy: 4.993 local terms energy: -194.570604 where: bonds (distance) C4'-P energy: -39.495 bonds (distance) P-C4' energy: -44.787 flat angles C4'-P-C4' energy: -35.126 flat angles P-C4'-P energy: -32.090 tors. eta vs tors. theta energy: -43.074 Dist. restrs. and SS energy: -124.200 (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: 3 ===================================== Write number: 473 Temperature: 1.250000 Total energy: -706.592901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.592901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.392901 (E_RNA) where: Base-Base interactions energy: -391.963 where: short stacking energy: -144.526 Base-Backbone interact. energy: 5.210 local terms energy: -195.640063 where: bonds (distance) C4'-P energy: -40.170 bonds (distance) P-C4' energy: -46.548 flat angles C4'-P-C4' energy: -33.608 flat angles P-C4'-P energy: -34.380 tors. eta vs tors. theta energy: -40.934 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 473 Temperature: 1.300000 Total energy: -696.372507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.372507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.172507 (E_RNA) where: Base-Base interactions energy: -383.991 where: short stacking energy: -145.015 Base-Backbone interact. energy: 5.079 local terms energy: -193.261450 where: bonds (distance) C4'-P energy: -39.823 bonds (distance) P-C4' energy: -45.101 flat angles C4'-P-C4' energy: -35.619 flat angles P-C4'-P energy: -33.097 tors. eta vs tors. theta energy: -39.622 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 473 Temperature: 1.350000 Total energy: -701.880547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.880547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.680547 (E_RNA) where: Base-Base interactions energy: -386.094 where: short stacking energy: -150.741 Base-Backbone interact. energy: 5.448 local terms energy: -197.034878 where: bonds (distance) C4'-P energy: -39.938 bonds (distance) P-C4' energy: -47.263 flat angles C4'-P-C4' energy: -35.215 flat angles P-C4'-P energy: -32.531 tors. eta vs tors. theta energy: -42.088 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 474 Temperature: 0.900000 Total energy: -717.599862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.599862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.399862 (E_RNA) where: Base-Base interactions energy: -396.973 where: short stacking energy: -154.513 Base-Backbone interact. energy: 4.455 local terms energy: -200.882280 where: bonds (distance) C4'-P energy: -40.054 bonds (distance) P-C4' energy: -48.179 flat angles C4'-P-C4' energy: -36.237 flat angles P-C4'-P energy: -32.966 tors. eta vs tors. theta energy: -43.446 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 474 Temperature: 0.950000 Total energy: -712.960222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.960222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.760222 (E_RNA) where: Base-Base interactions energy: -397.768 where: short stacking energy: -149.992 Base-Backbone interact. energy: 4.926 local terms energy: -195.918638 where: bonds (distance) C4'-P energy: -36.792 bonds (distance) P-C4' energy: -48.179 flat angles C4'-P-C4' energy: -34.981 flat angles P-C4'-P energy: -31.441 tors. eta vs tors. theta energy: -44.526 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 474 Temperature: 1.000000 Total energy: -716.043912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.043912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.843912 (E_RNA) where: Base-Base interactions energy: -397.996 where: short stacking energy: -153.188 Base-Backbone interact. energy: 4.751 local terms energy: -198.599206 where: bonds (distance) C4'-P energy: -38.817 bonds (distance) P-C4' energy: -47.259 flat angles C4'-P-C4' energy: -36.216 flat angles P-C4'-P energy: -34.198 tors. eta vs tors. theta energy: -42.108 Dist. restrs. and SS energy: -124.200 (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: 7 ===================================== Write number: 474 Temperature: 1.050000 Total energy: -713.532548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.532548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.332548 (E_RNA) where: Base-Base interactions energy: -395.562 where: short stacking energy: -153.965 Base-Backbone interact. energy: 3.876 local terms energy: -197.646002 where: bonds (distance) C4'-P energy: -40.054 bonds (distance) P-C4' energy: -44.946 flat angles C4'-P-C4' energy: -35.728 flat angles P-C4'-P energy: -34.072 tors. eta vs tors. theta energy: -42.846 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 474 Temperature: 1.100000 Total energy: -714.630900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.630900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.430900 (E_RNA) where: Base-Base interactions energy: -395.303 where: short stacking energy: -153.747 Base-Backbone interact. energy: 5.299 local terms energy: -200.426185 where: bonds (distance) C4'-P energy: -39.247 bonds (distance) P-C4' energy: -47.717 flat angles C4'-P-C4' energy: -36.694 flat angles P-C4'-P energy: -33.049 tors. eta vs tors. theta energy: -43.719 Dist. restrs. and SS energy: -124.200 (S_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: 474 Temperature: 1.150000 Total energy: -715.760201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.760201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.560201 (E_RNA) where: Base-Base interactions energy: -404.127 where: short stacking energy: -147.551 Base-Backbone interact. energy: 5.284 local terms energy: -192.717633 where: bonds (distance) C4'-P energy: -40.472 bonds (distance) P-C4' energy: -46.805 flat angles C4'-P-C4' energy: -34.343 flat angles P-C4'-P energy: -30.666 tors. eta vs tors. theta energy: -40.431 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 474 Temperature: 1.200000 Total energy: -712.608458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.608458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.408458 (E_RNA) where: Base-Base interactions energy: -397.374 where: short stacking energy: -154.450 Base-Backbone interact. energy: 5.341 local terms energy: -196.375389 where: bonds (distance) C4'-P energy: -39.085 bonds (distance) P-C4' energy: -47.685 flat angles C4'-P-C4' energy: -36.890 flat angles P-C4'-P energy: -30.270 tors. eta vs tors. theta energy: -42.445 Dist. restrs. and SS energy: -124.200 (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: 6 ===================================== Write number: 474 Temperature: 1.250000 Total energy: -698.669522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.669522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.469522 (E_RNA) where: Base-Base interactions energy: -386.861 where: short stacking energy: -145.952 Base-Backbone interact. energy: 5.359 local terms energy: -192.967095 where: bonds (distance) C4'-P energy: -38.361 bonds (distance) P-C4' energy: -44.615 flat angles C4'-P-C4' energy: -36.463 flat angles P-C4'-P energy: -32.183 tors. eta vs tors. theta energy: -41.346 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 474 Temperature: 1.300000 Total energy: -707.397926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.397926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.197926 (E_RNA) where: Base-Base interactions energy: -391.205 where: short stacking energy: -145.090 Base-Backbone interact. energy: 4.561 local terms energy: -196.553619 where: bonds (distance) C4'-P energy: -40.133 bonds (distance) P-C4' energy: -47.259 flat angles C4'-P-C4' energy: -36.645 flat angles P-C4'-P energy: -30.809 tors. eta vs tors. theta energy: -41.707 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 474 Temperature: 1.350000 Total energy: -696.180063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.180063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.980063 (E_RNA) where: Base-Base interactions energy: -384.077 where: short stacking energy: -141.770 Base-Backbone interact. energy: 5.294 local terms energy: -193.196732 where: bonds (distance) C4'-P energy: -38.117 bonds (distance) P-C4' energy: -47.492 flat angles C4'-P-C4' energy: -34.610 flat angles P-C4'-P energy: -32.100 tors. eta vs tors. theta energy: -40.877 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 475 Temperature: 0.900000 Total energy: -716.605130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.605130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.405130 (E_RNA) where: Base-Base interactions energy: -397.660 where: short stacking energy: -149.516 Base-Backbone interact. energy: 5.391 local terms energy: -200.136454 where: bonds (distance) C4'-P energy: -39.831 bonds (distance) P-C4' energy: -47.452 flat angles C4'-P-C4' energy: -35.424 flat angles P-C4'-P energy: -34.590 tors. eta vs tors. theta energy: -42.839 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 475 Temperature: 0.950000 Total energy: -716.247311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.247311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.047311 (E_RNA) where: Base-Base interactions energy: -399.347 where: short stacking energy: -155.835 Base-Backbone interact. energy: 5.324 local terms energy: -198.024294 where: bonds (distance) C4'-P energy: -40.340 bonds (distance) P-C4' energy: -47.231 flat angles C4'-P-C4' energy: -36.412 flat angles P-C4'-P energy: -31.827 tors. eta vs tors. theta energy: -42.214 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 475 Temperature: 1.000000 Total energy: -713.283495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.283495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.083495 (E_RNA) where: Base-Base interactions energy: -397.479 where: short stacking energy: -150.349 Base-Backbone interact. energy: 5.388 local terms energy: -196.992178 where: bonds (distance) C4'-P energy: -35.748 bonds (distance) P-C4' energy: -47.033 flat angles C4'-P-C4' energy: -35.335 flat angles P-C4'-P energy: -33.446 tors. eta vs tors. theta energy: -45.430 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 475 Temperature: 1.050000 Total energy: -716.160965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.160965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.960965 (E_RNA) where: Base-Base interactions energy: -398.582 where: short stacking energy: -152.545 Base-Backbone interact. energy: 5.314 local terms energy: -198.693068 where: bonds (distance) C4'-P energy: -38.145 bonds (distance) P-C4' energy: -47.660 flat angles C4'-P-C4' energy: -36.849 flat angles P-C4'-P energy: -32.380 tors. eta vs tors. theta energy: -43.658 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 475 Temperature: 1.100000 Total energy: -708.466119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.466119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.266119 (E_RNA) where: Base-Base interactions energy: -393.802 where: short stacking energy: -145.636 Base-Backbone interact. energy: 5.179 local terms energy: -195.642666 where: bonds (distance) C4'-P energy: -40.240 bonds (distance) P-C4' energy: -47.943 flat angles C4'-P-C4' energy: -34.736 flat angles P-C4'-P energy: -30.612 tors. eta vs tors. theta energy: -42.111 Dist. restrs. and SS energy: -124.200 (S_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: -709.526063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.526063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.326063 (E_RNA) where: Base-Base interactions energy: -392.933 where: short stacking energy: -149.338 Base-Backbone interact. energy: 5.398 local terms energy: -197.791001 where: bonds (distance) C4'-P energy: -39.521 bonds (distance) P-C4' energy: -47.943 flat angles C4'-P-C4' energy: -35.112 flat angles P-C4'-P energy: -33.805 tors. eta vs tors. theta energy: -41.411 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 475 Temperature: 1.200000 Total energy: -713.022813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.022813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.822813 (E_RNA) where: Base-Base interactions energy: -400.080 where: short stacking energy: -152.325 Base-Backbone interact. energy: 5.306 local terms energy: -194.048635 where: bonds (distance) C4'-P energy: -39.611 bonds (distance) P-C4' energy: -47.685 flat angles C4'-P-C4' energy: -32.378 flat angles P-C4'-P energy: -32.071 tors. eta vs tors. theta energy: -42.304 Dist. restrs. and SS energy: -124.200 (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: 1 ===================================== Write number: 475 Temperature: 1.250000 Total energy: -707.502441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.502441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.302441 (E_RNA) where: Base-Base interactions energy: -389.801 where: short stacking energy: -152.840 Base-Backbone interact. energy: 4.968 local terms energy: -198.469382 where: bonds (distance) C4'-P energy: -36.449 bonds (distance) P-C4' energy: -47.713 flat angles C4'-P-C4' energy: -35.670 flat angles P-C4'-P energy: -34.443 tors. eta vs tors. theta energy: -44.194 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 475 Temperature: 1.300000 Total energy: -702.970508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.970508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.770508 (E_RNA) where: Base-Base interactions energy: -388.129 where: short stacking energy: -145.324 Base-Backbone interact. energy: 4.963 local terms energy: -195.604452 where: bonds (distance) C4'-P energy: -39.529 bonds (distance) P-C4' energy: -46.385 flat angles C4'-P-C4' energy: -34.492 flat angles P-C4'-P energy: -32.026 tors. eta vs tors. theta energy: -43.173 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 475 Temperature: 1.350000 Total energy: -703.762236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.762236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.562236 (E_RNA) where: Base-Base interactions energy: -388.963 where: short stacking energy: -147.407 Base-Backbone interact. energy: 5.189 local terms energy: -195.787948 where: bonds (distance) C4'-P energy: -39.599 bonds (distance) P-C4' energy: -46.815 flat angles C4'-P-C4' energy: -35.372 flat angles P-C4'-P energy: -31.313 tors. eta vs tors. theta energy: -42.689 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 476 Temperature: 0.900000 Total energy: -716.754369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.754369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.554369 (E_RNA) where: Base-Base interactions energy: -396.516 where: short stacking energy: -153.826 Base-Backbone interact. energy: 5.432 local terms energy: -201.470978 where: bonds (distance) C4'-P energy: -40.456 bonds (distance) P-C4' energy: -47.256 flat angles C4'-P-C4' energy: -36.550 flat angles P-C4'-P energy: -34.565 tors. eta vs tors. theta energy: -42.645 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 476 Temperature: 0.950000 Total energy: -708.772222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.772222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.572222 (E_RNA) where: Base-Base interactions energy: -392.356 where: short stacking energy: -147.035 Base-Backbone interact. energy: 5.441 local terms energy: -197.657515 where: bonds (distance) C4'-P energy: -39.839 bonds (distance) P-C4' energy: -47.939 flat angles C4'-P-C4' energy: -36.644 flat angles P-C4'-P energy: -32.869 tors. eta vs tors. theta energy: -40.366 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 476 Temperature: 1.000000 Total energy: -710.063452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.063452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.863452 (E_RNA) where: Base-Base interactions energy: -391.546 where: short stacking energy: -148.448 Base-Backbone interact. energy: 5.911 local terms energy: -200.228840 where: bonds (distance) C4'-P energy: -40.464 bonds (distance) P-C4' energy: -47.915 flat angles C4'-P-C4' energy: -34.592 flat angles P-C4'-P energy: -33.124 tors. eta vs tors. theta energy: -44.134 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 476 Temperature: 1.050000 Total energy: -717.666323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.666323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.466323 (E_RNA) where: Base-Base interactions energy: -398.391 where: short stacking energy: -154.749 Base-Backbone interact. energy: 5.324 local terms energy: -200.399579 where: bonds (distance) C4'-P energy: -40.063 bonds (distance) P-C4' energy: -47.710 flat angles C4'-P-C4' energy: -36.544 flat angles P-C4'-P energy: -33.248 tors. eta vs tors. theta energy: -42.835 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 476 Temperature: 1.100000 Total energy: -712.175814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.175814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.975814 (E_RNA) where: Base-Base interactions energy: -394.082 where: short stacking energy: -152.967 Base-Backbone interact. energy: 5.366 local terms energy: -199.259645 where: bonds (distance) C4'-P energy: -40.240 bonds (distance) P-C4' energy: -47.685 flat angles C4'-P-C4' energy: -34.238 flat angles P-C4'-P energy: -33.784 tors. eta vs tors. theta energy: -43.312 Dist. restrs. and SS energy: -124.200 (S_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: 476 Temperature: 1.150000 Total energy: -713.960845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.960845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.760845 (E_RNA) where: Base-Base interactions energy: -395.968 where: short stacking energy: -153.997 Base-Backbone interact. energy: 5.200 local terms energy: -198.992375 where: bonds (distance) C4'-P energy: -40.046 bonds (distance) P-C4' energy: -46.207 flat angles C4'-P-C4' energy: -36.284 flat angles P-C4'-P energy: -33.397 tors. eta vs tors. theta energy: -43.059 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 476 Temperature: 1.200000 Total energy: -708.887174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.887174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.687174 (E_RNA) where: Base-Base interactions energy: -389.402 where: short stacking energy: -147.122 Base-Backbone interact. energy: 4.301 local terms energy: -199.585633 where: bonds (distance) C4'-P energy: -38.865 bonds (distance) P-C4' energy: -47.496 flat angles C4'-P-C4' energy: -36.931 flat angles P-C4'-P energy: -33.992 tors. eta vs tors. theta energy: -42.302 Dist. restrs. and SS energy: -124.200 (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: 5 ===================================== Write number: 476 Temperature: 1.250000 Total energy: -697.889950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.889950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.689950 (E_RNA) where: Base-Base interactions energy: -381.758 where: short stacking energy: -146.487 Base-Backbone interact. energy: 5.674 local terms energy: -197.605668 where: bonds (distance) C4'-P energy: -39.823 bonds (distance) P-C4' energy: -47.689 flat angles C4'-P-C4' energy: -34.982 flat angles P-C4'-P energy: -34.181 tors. eta vs tors. theta energy: -40.931 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 476 Temperature: 1.300000 Total energy: -703.387194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.387194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.187194 (E_RNA) where: Base-Base interactions energy: -392.721 where: short stacking energy: -149.765 Base-Backbone interact. energy: 5.104 local terms energy: -191.569467 where: bonds (distance) C4'-P energy: -37.495 bonds (distance) P-C4' energy: -43.208 flat angles C4'-P-C4' energy: -36.359 flat angles P-C4'-P energy: -33.286 tors. eta vs tors. theta energy: -41.221 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 476 Temperature: 1.350000 Total energy: -701.661357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.661357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.461357 (E_RNA) where: Base-Base interactions energy: -392.769 where: short stacking energy: -138.822 Base-Backbone interact. energy: 5.669 local terms energy: -190.361213 where: bonds (distance) C4'-P energy: -38.758 bonds (distance) P-C4' energy: -45.698 flat angles C4'-P-C4' energy: -32.037 flat angles P-C4'-P energy: -33.209 tors. eta vs tors. theta energy: -40.659 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 477 Temperature: 0.900000 Total energy: -716.636722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.636722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.436722 (E_RNA) where: Base-Base interactions energy: -398.179 where: short stacking energy: -155.165 Base-Backbone interact. energy: 5.320 local terms energy: -199.577486 where: bonds (distance) C4'-P energy: -38.969 bonds (distance) P-C4' energy: -48.179 flat angles C4'-P-C4' energy: -37.096 flat angles P-C4'-P energy: -32.134 tors. eta vs tors. theta energy: -43.199 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 477 Temperature: 0.950000 Total energy: -715.449505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.449505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.249505 (E_RNA) where: Base-Base interactions energy: -398.033 where: short stacking energy: -150.888 Base-Backbone interact. energy: 5.315 local terms energy: -198.531432 where: bonds (distance) C4'-P energy: -39.503 bonds (distance) P-C4' energy: -47.918 flat angles C4'-P-C4' energy: -34.668 flat angles P-C4'-P energy: -33.861 tors. eta vs tors. theta energy: -42.582 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 477 Temperature: 1.000000 Total energy: -715.769239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.769239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.569239 (E_RNA) where: Base-Base interactions energy: -394.522 where: short stacking energy: -152.374 Base-Backbone interact. energy: 3.309 local terms energy: -200.356212 where: bonds (distance) C4'-P energy: -39.955 bonds (distance) P-C4' energy: -46.382 flat angles C4'-P-C4' energy: -35.893 flat angles P-C4'-P energy: -34.511 tors. eta vs tors. theta energy: -43.616 Dist. restrs. and SS energy: -124.200 (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: 3 ===================================== Write number: 477 Temperature: 1.050000 Total energy: -710.101431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.101431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.901431 (E_RNA) where: Base-Base interactions energy: -393.520 where: short stacking energy: -151.107 Base-Backbone interact. energy: 5.925 local terms energy: -198.306636 where: bonds (distance) C4'-P energy: -39.661 bonds (distance) P-C4' energy: -47.943 flat angles C4'-P-C4' energy: -35.500 flat angles P-C4'-P energy: -34.346 tors. eta vs tors. theta energy: -40.856 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 477 Temperature: 1.100000 Total energy: -707.232094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.232094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.032094 (E_RNA) where: Base-Base interactions energy: -389.921 where: short stacking energy: -152.068 Base-Backbone interact. energy: 6.385 local terms energy: -199.495907 where: bonds (distance) C4'-P energy: -38.758 bonds (distance) P-C4' energy: -46.551 flat angles C4'-P-C4' energy: -36.864 flat angles P-C4'-P energy: -34.646 tors. eta vs tors. theta energy: -42.677 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 477 Temperature: 1.150000 Total energy: -700.902176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.902176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.702176 (E_RNA) where: Base-Base interactions energy: -384.349 where: short stacking energy: -145.087 Base-Backbone interact. energy: 5.366 local terms energy: -197.718732 where: bonds (distance) C4'-P energy: -38.961 bonds (distance) P-C4' energy: -47.496 flat angles C4'-P-C4' energy: -36.161 flat angles P-C4'-P energy: -32.330 tors. eta vs tors. theta energy: -42.771 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 477 Temperature: 1.200000 Total energy: -711.438410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.438410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.238410 (E_RNA) where: Base-Base interactions energy: -399.222 where: short stacking energy: -149.353 Base-Backbone interact. energy: 5.272 local terms energy: -193.288252 where: bonds (distance) C4'-P energy: -39.645 bonds (distance) P-C4' energy: -46.614 flat angles C4'-P-C4' energy: -34.951 flat angles P-C4'-P energy: -30.244 tors. eta vs tors. theta energy: -41.834 Dist. restrs. and SS energy: -124.200 (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: 477 Temperature: 1.250000 Total energy: -707.690579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.690579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.490579 (E_RNA) where: Base-Base interactions energy: -391.221 where: short stacking energy: -150.880 Base-Backbone interact. energy: 5.402 local terms energy: -197.671614 where: bonds (distance) C4'-P energy: -39.289 bonds (distance) P-C4' energy: -48.182 flat angles C4'-P-C4' energy: -35.552 flat angles P-C4'-P energy: -30.982 tors. eta vs tors. theta energy: -43.666 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 477 Temperature: 1.300000 Total energy: -704.214568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.214568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.014568 (E_RNA) where: Base-Base interactions energy: -388.388 where: short stacking energy: -148.162 Base-Backbone interact. energy: 5.326 local terms energy: -196.952905 where: bonds (distance) C4'-P energy: -38.800 bonds (distance) P-C4' energy: -46.973 flat angles C4'-P-C4' energy: -36.102 flat angles P-C4'-P energy: -33.684 tors. eta vs tors. theta energy: -41.394 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 477 Temperature: 1.350000 Total energy: -700.709261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.709261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.509261 (E_RNA) where: Base-Base interactions energy: -388.950 where: short stacking energy: -147.499 Base-Backbone interact. energy: 5.356 local terms energy: -192.914908 where: bonds (distance) C4'-P energy: -38.286 bonds (distance) P-C4' energy: -46.872 flat angles C4'-P-C4' energy: -32.982 flat angles P-C4'-P energy: -30.611 tors. eta vs tors. theta energy: -44.164 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 478 Temperature: 0.900000 Total energy: -717.357881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.357881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.157881 (E_RNA) where: Base-Base interactions energy: -396.946 where: short stacking energy: -155.357 Base-Backbone interact. energy: 4.943 local terms energy: -201.154889 where: bonds (distance) C4'-P energy: -40.472 bonds (distance) P-C4' energy: -47.146 flat angles C4'-P-C4' energy: -35.821 flat angles P-C4'-P energy: -34.483 tors. eta vs tors. theta energy: -43.233 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 478 Temperature: 0.950000 Total energy: -713.352362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.352362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.152362 (E_RNA) where: Base-Base interactions energy: -398.740 where: short stacking energy: -149.860 Base-Backbone interact. energy: 6.412 local terms energy: -196.824456 where: bonds (distance) C4'-P energy: -37.843 bonds (distance) P-C4' energy: -47.496 flat angles C4'-P-C4' energy: -35.823 flat angles P-C4'-P energy: -32.575 tors. eta vs tors. theta energy: -43.088 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 478 Temperature: 1.000000 Total energy: -718.782805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.782805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.582805 (E_RNA) where: Base-Base interactions energy: -403.341 where: short stacking energy: -145.329 Base-Backbone interact. energy: 4.920 local terms energy: -196.161232 where: bonds (distance) C4'-P energy: -39.425 bonds (distance) P-C4' energy: -47.713 flat angles C4'-P-C4' energy: -34.238 flat angles P-C4'-P energy: -32.877 tors. eta vs tors. theta energy: -41.908 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 478 Temperature: 1.050000 Total energy: -715.796247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.796247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.596247 (E_RNA) where: Base-Base interactions energy: -398.931 where: short stacking energy: -152.218 Base-Backbone interact. energy: 5.299 local terms energy: -197.964336 where: bonds (distance) C4'-P energy: -39.947 bonds (distance) P-C4' energy: -46.670 flat angles C4'-P-C4' energy: -35.840 flat angles P-C4'-P energy: -32.583 tors. eta vs tors. theta energy: -42.924 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 478 Temperature: 1.100000 Total energy: -707.015311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.015311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.815311 (E_RNA) where: Base-Base interactions energy: -388.901 where: short stacking energy: -148.270 Base-Backbone interact. energy: 5.371 local terms energy: -199.285289 where: bonds (distance) C4'-P energy: -40.063 bonds (distance) P-C4' energy: -46.480 flat angles C4'-P-C4' energy: -34.815 flat angles P-C4'-P energy: -35.166 tors. eta vs tors. theta energy: -42.761 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 478 Temperature: 1.150000 Total energy: -711.948300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.948300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.748300 (E_RNA) where: Base-Base interactions energy: -393.753 where: short stacking energy: -151.483 Base-Backbone interact. energy: 5.357 local terms energy: -199.352984 where: bonds (distance) C4'-P energy: -39.930 bonds (distance) P-C4' energy: -47.921 flat angles C4'-P-C4' energy: -35.313 flat angles P-C4'-P energy: -33.031 tors. eta vs tors. theta energy: -43.158 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 478 Temperature: 1.200000 Total energy: -706.026844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.026844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.826844 (E_RNA) where: Base-Base interactions energy: -389.340 where: short stacking energy: -150.412 Base-Backbone interact. energy: 5.352 local terms energy: -197.839221 where: bonds (distance) C4'-P energy: -39.351 bonds (distance) P-C4' energy: -46.382 flat angles C4'-P-C4' energy: -36.510 flat angles P-C4'-P energy: -34.112 tors. eta vs tors. theta energy: -41.485 Dist. restrs. and SS energy: -124.200 (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: 478 Temperature: 1.250000 Total energy: -707.463147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.463147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.263147 (E_RNA) where: Base-Base interactions energy: -394.555 where: short stacking energy: -149.006 Base-Backbone interact. energy: 4.817 local terms energy: -193.524964 where: bonds (distance) C4'-P energy: -36.128 bonds (distance) P-C4' energy: -47.449 flat angles C4'-P-C4' energy: -35.957 flat angles P-C4'-P energy: -31.771 tors. eta vs tors. theta energy: -42.220 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 478 Temperature: 1.300000 Total energy: -709.770933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.770933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.570933 (E_RNA) where: Base-Base interactions energy: -395.090 where: short stacking energy: -147.327 Base-Backbone interact. energy: 5.441 local terms energy: -195.922584 where: bonds (distance) C4'-P energy: -39.876 bonds (distance) P-C4' energy: -45.924 flat angles C4'-P-C4' energy: -32.973 flat angles P-C4'-P energy: -34.454 tors. eta vs tors. theta energy: -42.695 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 478 Temperature: 1.350000 Total energy: -704.350748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.350748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.150748 (E_RNA) where: Base-Base interactions energy: -390.467 where: short stacking energy: -145.707 Base-Backbone interact. energy: 5.402 local terms energy: -195.085373 where: bonds (distance) C4'-P energy: -38.572 bonds (distance) P-C4' energy: -45.888 flat angles C4'-P-C4' energy: -34.152 flat angles P-C4'-P energy: -33.704 tors. eta vs tors. theta energy: -42.769 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 479 Temperature: 0.900000 Total energy: -715.619707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.619707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.419707 (E_RNA) where: Base-Base interactions energy: -398.218 where: short stacking energy: -154.442 Base-Backbone interact. energy: 5.320 local terms energy: -198.521610 where: bonds (distance) C4'-P energy: -40.456 bonds (distance) P-C4' energy: -47.452 flat angles C4'-P-C4' energy: -35.120 flat angles P-C4'-P energy: -32.697 tors. eta vs tors. theta energy: -42.797 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 479 Temperature: 0.950000 Total energy: -717.671830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.671830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.471830 (E_RNA) where: Base-Base interactions energy: -402.896 where: short stacking energy: -150.232 Base-Backbone interact. energy: 5.117 local terms energy: -195.692420 where: bonds (distance) C4'-P energy: -38.117 bonds (distance) P-C4' energy: -47.030 flat angles C4'-P-C4' energy: -34.975 flat angles P-C4'-P energy: -34.085 tors. eta vs tors. theta energy: -41.486 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 479 Temperature: 1.000000 Total energy: -715.580222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.580222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.380222 (E_RNA) where: Base-Base interactions energy: -398.555 where: short stacking energy: -153.504 Base-Backbone interact. energy: 5.243 local terms energy: -198.067505 where: bonds (distance) C4'-P energy: -40.464 bonds (distance) P-C4' energy: -47.939 flat angles C4'-P-C4' energy: -36.021 flat angles P-C4'-P energy: -30.583 tors. eta vs tors. theta energy: -43.060 Dist. restrs. and SS energy: -124.200 (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: 1 ===================================== Write number: 479 Temperature: 1.050000 Total energy: -709.407537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.407537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.207537 (E_RNA) where: Base-Base interactions energy: -396.825 where: short stacking energy: -150.814 Base-Backbone interact. energy: 5.621 local terms energy: -194.003980 where: bonds (distance) C4'-P energy: -40.249 bonds (distance) P-C4' energy: -44.279 flat angles C4'-P-C4' energy: -34.241 flat angles P-C4'-P energy: -33.588 tors. eta vs tors. theta energy: -41.647 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 479 Temperature: 1.100000 Total energy: -712.651143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.651143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.451143 (E_RNA) where: Base-Base interactions energy: -395.112 where: short stacking energy: -146.992 Base-Backbone interact. energy: 5.134 local terms energy: -198.473001 where: bonds (distance) C4'-P energy: -39.343 bonds (distance) P-C4' energy: -47.231 flat angles C4'-P-C4' energy: -35.450 flat angles P-C4'-P energy: -33.377 tors. eta vs tors. theta energy: -43.072 Dist. restrs. and SS energy: -124.200 (S_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: 479 Temperature: 1.150000 Total energy: -719.943764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.943764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.743764 (E_RNA) where: Base-Base interactions energy: -404.435 where: short stacking energy: -146.865 Base-Backbone interact. energy: 5.281 local terms energy: -196.589462 where: bonds (distance) C4'-P energy: -38.863 bonds (distance) P-C4' energy: -48.179 flat angles C4'-P-C4' energy: -35.435 flat angles P-C4'-P energy: -32.784 tors. eta vs tors. theta energy: -41.328 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 479 Temperature: 1.200000 Total energy: -718.907469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.907469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.707469 (E_RNA) where: Base-Base interactions energy: -402.584 where: short stacking energy: -150.192 Base-Backbone interact. energy: 4.492 local terms energy: -196.615074 where: bonds (distance) C4'-P energy: -39.131 bonds (distance) P-C4' energy: -47.259 flat angles C4'-P-C4' energy: -34.941 flat angles P-C4'-P energy: -33.921 tors. eta vs tors. theta energy: -41.363 Dist. restrs. and SS energy: -124.200 (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: 6 ===================================== Write number: 479 Temperature: 1.250000 Total energy: -707.420567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.420567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.220567 (E_RNA) where: Base-Base interactions energy: -394.694 where: short stacking energy: -147.533 Base-Backbone interact. energy: 4.762 local terms energy: -193.288404 where: bonds (distance) C4'-P energy: -37.095 bonds (distance) P-C4' energy: -46.869 flat angles C4'-P-C4' energy: -35.937 flat angles P-C4'-P energy: -28.707 tors. eta vs tors. theta energy: -44.681 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 479 Temperature: 1.300000 Total energy: -705.032962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.032962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.832962 (E_RNA) where: Base-Base interactions energy: -391.303 where: short stacking energy: -138.390 Base-Backbone interact. energy: 4.974 local terms energy: -194.503954 where: bonds (distance) C4'-P energy: -39.645 bonds (distance) P-C4' energy: -48.182 flat angles C4'-P-C4' energy: -33.871 flat angles P-C4'-P energy: -33.079 tors. eta vs tors. theta energy: -39.727 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 479 Temperature: 1.350000 Total energy: -709.017433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.017433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.817433 (E_RNA) where: Base-Base interactions energy: -393.685 where: short stacking energy: -152.085 Base-Backbone interact. energy: 5.177 local terms energy: -196.308894 where: bonds (distance) C4'-P energy: -38.299 bonds (distance) P-C4' energy: -47.943 flat angles C4'-P-C4' energy: -35.313 flat angles P-C4'-P energy: -32.807 tors. eta vs tors. theta energy: -41.947 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 480 Temperature: 0.900000 Total energy: -715.916252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.916252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.716252 (E_RNA) where: Base-Base interactions energy: -397.320 where: short stacking energy: -153.276 Base-Backbone interact. energy: 5.066 local terms energy: -199.462192 where: bonds (distance) C4'-P energy: -39.938 bonds (distance) P-C4' energy: -47.925 flat angles C4'-P-C4' energy: -35.601 flat angles P-C4'-P energy: -33.883 tors. eta vs tors. theta energy: -42.116 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 480 Temperature: 0.950000 Total energy: -718.347715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.347715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.147715 (E_RNA) where: Base-Base interactions energy: -403.426 where: short stacking energy: -147.879 Base-Backbone interact. energy: 5.278 local terms energy: -195.999230 where: bonds (distance) C4'-P energy: -40.356 bonds (distance) P-C4' energy: -47.256 flat angles C4'-P-C4' energy: -36.270 flat angles P-C4'-P energy: -32.194 tors. eta vs tors. theta energy: -39.924 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 480 Temperature: 1.000000 Total energy: -722.341709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.341709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.141709 (E_RNA) where: Base-Base interactions energy: -404.412 where: short stacking energy: -149.494 Base-Backbone interact. energy: 5.269 local terms energy: -198.999188 where: bonds (distance) C4'-P energy: -40.179 bonds (distance) P-C4' energy: -47.492 flat angles C4'-P-C4' energy: -36.334 flat angles P-C4'-P energy: -33.727 tors. eta vs tors. theta energy: -41.267 Dist. restrs. and SS energy: -124.200 (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: 1 ===================================== Write number: 480 Temperature: 1.050000 Total energy: -711.597248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.597248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.397248 (E_RNA) where: Base-Base interactions energy: -394.743 where: short stacking energy: -152.345 Base-Backbone interact. energy: 5.356 local terms energy: -198.009789 where: bonds (distance) C4'-P energy: -39.495 bonds (distance) P-C4' energy: -47.238 flat angles C4'-P-C4' energy: -36.477 flat angles P-C4'-P energy: -32.105 tors. eta vs tors. theta energy: -42.695 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 480 Temperature: 1.100000 Total energy: -714.826514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.826514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.626514 (E_RNA) where: Base-Base interactions energy: -399.372 where: short stacking energy: -149.127 Base-Backbone interact. energy: 5.243 local terms energy: -196.497928 where: bonds (distance) C4'-P energy: -40.348 bonds (distance) P-C4' energy: -46.882 flat angles C4'-P-C4' energy: -34.018 flat angles P-C4'-P energy: -33.596 tors. eta vs tors. theta energy: -41.654 Dist. restrs. and SS energy: -124.200 (S_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: 480 Temperature: 1.150000 Total energy: -709.123934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.123934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.923934 (E_RNA) where: Base-Base interactions energy: -394.021 where: short stacking energy: -142.371 Base-Backbone interact. energy: 5.448 local terms energy: -196.350810 where: bonds (distance) C4'-P energy: -39.760 bonds (distance) P-C4' energy: -47.943 flat angles C4'-P-C4' energy: -35.375 flat angles P-C4'-P energy: -33.022 tors. eta vs tors. theta energy: -40.250 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 480 Temperature: 1.200000 Total energy: -707.807834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.807834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.607834 (E_RNA) where: Base-Base interactions energy: -397.256 where: short stacking energy: -142.336 Base-Backbone interact. energy: 5.078 local terms energy: -191.429654 where: bonds (distance) C4'-P energy: -37.020 bonds (distance) P-C4' energy: -46.152 flat angles C4'-P-C4' energy: -35.050 flat angles P-C4'-P energy: -31.023 tors. eta vs tors. theta energy: -42.185 Dist. restrs. and SS energy: -124.200 (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: 10 ===================================== Write number: 480 Temperature: 1.250000 Total energy: -711.541535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.541535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.341535 (E_RNA) where: Base-Base interactions energy: -396.214 where: short stacking energy: -152.129 Base-Backbone interact. energy: 5.461 local terms energy: -196.588634 where: bonds (distance) C4'-P energy: -38.266 bonds (distance) P-C4' energy: -47.424 flat angles C4'-P-C4' energy: -35.899 flat angles P-C4'-P energy: -32.232 tors. eta vs tors. theta energy: -42.768 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 480 Temperature: 1.300000 Total energy: -710.278625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.278625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.078625 (E_RNA) where: Base-Base interactions energy: -395.901 where: short stacking energy: -147.776 Base-Backbone interact. energy: 4.966 local terms energy: -195.142931 where: bonds (distance) C4'-P energy: -37.620 bonds (distance) P-C4' energy: -47.707 flat angles C4'-P-C4' energy: -34.434 flat angles P-C4'-P energy: -33.800 tors. eta vs tors. theta energy: -41.582 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 480 Temperature: 1.350000 Total energy: -701.130444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.130444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.930444 (E_RNA) where: Base-Base interactions energy: -388.007 where: short stacking energy: -150.788 Base-Backbone interact. energy: 4.276 local terms energy: -193.200177 where: bonds (distance) C4'-P energy: -39.251 bonds (distance) P-C4' energy: -46.872 flat angles C4'-P-C4' energy: -34.963 flat angles P-C4'-P energy: -32.711 tors. eta vs tors. theta energy: -39.403 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 481 Temperature: 0.900000 Total energy: -717.129119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.129119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.929119 (E_RNA) where: Base-Base interactions energy: -397.744 where: short stacking energy: -154.552 Base-Backbone interact. energy: 5.433 local terms energy: -200.618066 where: bonds (distance) C4'-P energy: -40.580 bonds (distance) P-C4' energy: -47.263 flat angles C4'-P-C4' energy: -36.192 flat angles P-C4'-P energy: -34.136 tors. eta vs tors. theta energy: -42.447 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 481 Temperature: 0.950000 Total energy: -721.601158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.601158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.401158 (E_RNA) where: Base-Base interactions energy: -403.700 where: short stacking energy: -148.200 Base-Backbone interact. energy: 4.880 local terms energy: -198.581167 where: bonds (distance) C4'-P energy: -40.480 bonds (distance) P-C4' energy: -46.290 flat angles C4'-P-C4' energy: -36.091 flat angles P-C4'-P energy: -33.690 tors. eta vs tors. theta energy: -42.029 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 481 Temperature: 1.000000 Total energy: -714.064767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.064767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.864767 (E_RNA) where: Base-Base interactions energy: -394.949 where: short stacking energy: -153.532 Base-Backbone interact. energy: 4.102 local terms energy: -199.017491 where: bonds (distance) C4'-P energy: -38.224 bonds (distance) P-C4' energy: -47.946 flat angles C4'-P-C4' energy: -36.810 flat angles P-C4'-P energy: -33.482 tors. eta vs tors. theta energy: -42.556 Dist. restrs. and SS energy: -124.200 (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: 481 Temperature: 1.050000 Total energy: -713.752269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.752269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.552269 (E_RNA) where: Base-Base interactions energy: -394.201 where: short stacking energy: -154.013 Base-Backbone interact. energy: 4.936 local terms energy: -200.288055 where: bonds (distance) C4'-P energy: -40.133 bonds (distance) P-C4' energy: -48.176 flat angles C4'-P-C4' energy: -35.754 flat angles P-C4'-P energy: -33.132 tors. eta vs tors. theta energy: -43.093 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 481 Temperature: 1.100000 Total energy: -712.448427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.448427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.248427 (E_RNA) where: Base-Base interactions energy: -400.224 where: short stacking energy: -149.995 Base-Backbone interact. energy: 5.426 local terms energy: -193.451025 where: bonds (distance) C4'-P energy: -38.694 bonds (distance) P-C4' energy: -47.259 flat angles C4'-P-C4' energy: -35.657 flat angles P-C4'-P energy: -27.706 tors. eta vs tors. theta energy: -44.134 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 481 Temperature: 1.150000 Total energy: -704.602713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.602713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.402713 (E_RNA) where: Base-Base interactions energy: -393.111 where: short stacking energy: -144.285 Base-Backbone interact. energy: 7.056 local terms energy: -194.348211 where: bonds (distance) C4'-P energy: -39.583 bonds (distance) P-C4' energy: -46.643 flat angles C4'-P-C4' energy: -36.672 flat angles P-C4'-P energy: -32.679 tors. eta vs tors. theta energy: -38.772 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 481 Temperature: 1.200000 Total energy: -716.670251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.670251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.470251 (E_RNA) where: Base-Base interactions energy: -396.485 where: short stacking energy: -154.206 Base-Backbone interact. energy: 5.385 local terms energy: -201.370185 where: bonds (distance) C4'-P energy: -38.626 bonds (distance) P-C4' energy: -48.176 flat angles C4'-P-C4' energy: -35.955 flat angles P-C4'-P energy: -35.215 tors. eta vs tors. theta energy: -43.399 Dist. restrs. and SS energy: -124.200 (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: 5 ===================================== Write number: 481 Temperature: 1.250000 Total energy: -707.316321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.316321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.116321 (E_RNA) where: Base-Base interactions energy: -389.895 where: short stacking energy: -150.156 Base-Backbone interact. energy: 5.152 local terms energy: -198.373170 where: bonds (distance) C4'-P energy: -40.278 bonds (distance) P-C4' energy: -48.182 flat angles C4'-P-C4' energy: -35.706 flat angles P-C4'-P energy: -32.182 tors. eta vs tors. theta energy: -42.024 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 481 Temperature: 1.300000 Total energy: -709.976169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.976169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.776169 (E_RNA) where: Base-Base interactions energy: -397.902 where: short stacking energy: -149.372 Base-Backbone interact. energy: 5.387 local terms energy: -193.261118 where: bonds (distance) C4'-P energy: -38.472 bonds (distance) P-C4' energy: -45.922 flat angles C4'-P-C4' energy: -33.558 flat angles P-C4'-P energy: -33.025 tors. eta vs tors. theta energy: -42.284 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 481 Temperature: 1.350000 Total energy: -706.172153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.172153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.972153 (E_RNA) where: Base-Base interactions energy: -390.590 where: short stacking energy: -149.723 Base-Backbone interact. energy: 5.458 local terms energy: -196.839833 where: bonds (distance) C4'-P energy: -39.309 bonds (distance) P-C4' energy: -47.139 flat angles C4'-P-C4' energy: -34.417 flat angles P-C4'-P energy: -33.398 tors. eta vs tors. theta energy: -42.577 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 482 Temperature: 0.900000 Total energy: -721.342785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.342785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.142785 (E_RNA) where: Base-Base interactions energy: -405.767 where: short stacking energy: -147.700 Base-Backbone interact. energy: 4.891 local terms energy: -196.267370 where: bonds (distance) C4'-P energy: -38.969 bonds (distance) P-C4' energy: -47.685 flat angles C4'-P-C4' energy: -34.817 flat angles P-C4'-P energy: -33.852 tors. eta vs tors. theta energy: -40.944 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 482 Temperature: 0.950000 Total energy: -711.961501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.961501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.761501 (E_RNA) where: Base-Base interactions energy: -395.352 where: short stacking energy: -142.862 Base-Backbone interact. energy: 5.282 local terms energy: -197.691922 where: bonds (distance) C4'-P energy: -38.225 bonds (distance) P-C4' energy: -47.692 flat angles C4'-P-C4' energy: -36.255 flat angles P-C4'-P energy: -30.793 tors. eta vs tors. theta energy: -44.728 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 482 Temperature: 1.000000 Total energy: -711.512055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.512055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.312055 (E_RNA) where: Base-Base interactions energy: -396.039 where: short stacking energy: -152.080 Base-Backbone interact. energy: 8.177 local terms energy: -199.450310 where: bonds (distance) C4'-P energy: -38.953 bonds (distance) P-C4' energy: -48.176 flat angles C4'-P-C4' energy: -36.040 flat angles P-C4'-P energy: -33.097 tors. eta vs tors. theta energy: -43.184 Dist. restrs. and SS energy: -124.200 (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: 482 Temperature: 1.050000 Total energy: -716.179278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.179278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.979278 (E_RNA) where: Base-Base interactions energy: -398.145 where: short stacking energy: -149.633 Base-Backbone interact. energy: 4.918 local terms energy: -198.752699 where: bonds (distance) C4'-P energy: -40.232 bonds (distance) P-C4' energy: -47.660 flat angles C4'-P-C4' energy: -36.616 flat angles P-C4'-P energy: -31.561 tors. eta vs tors. theta energy: -42.683 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 482 Temperature: 1.100000 Total energy: -709.867335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.867335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.667335 (E_RNA) where: Base-Base interactions energy: -392.200 where: short stacking energy: -152.347 Base-Backbone interact. energy: 6.113 local terms energy: -199.580250 where: bonds (distance) C4'-P energy: -39.984 bonds (distance) P-C4' energy: -47.161 flat angles C4'-P-C4' energy: -36.200 flat angles P-C4'-P energy: -33.837 tors. eta vs tors. theta energy: -42.399 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 482 Temperature: 1.150000 Total energy: -711.586975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.586975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.386975 (E_RNA) where: Base-Base interactions energy: -403.183 where: short stacking energy: -147.537 Base-Backbone interact. energy: 5.342 local terms energy: -189.546099 where: bonds (distance) C4'-P energy: -37.144 bonds (distance) P-C4' energy: -46.129 flat angles C4'-P-C4' energy: -34.229 flat angles P-C4'-P energy: -30.119 tors. eta vs tors. theta energy: -41.926 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 482 Temperature: 1.200000 Total energy: -708.698636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.698636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.498636 (E_RNA) where: Base-Base interactions energy: -392.357 where: short stacking energy: -151.568 Base-Backbone interact. energy: 5.314 local terms energy: -197.455623 where: bonds (distance) C4'-P energy: -38.865 bonds (distance) P-C4' energy: -47.263 flat angles C4'-P-C4' energy: -36.503 flat angles P-C4'-P energy: -32.439 tors. eta vs tors. theta energy: -42.386 Dist. restrs. and SS energy: -124.200 (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: 5 ===================================== Write number: 482 Temperature: 1.250000 Total energy: -704.091599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.091599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.891599 (E_RNA) where: Base-Base interactions energy: -390.726 where: short stacking energy: -144.792 Base-Backbone interact. energy: 4.967 local terms energy: -194.133095 where: bonds (distance) C4'-P energy: -39.992 bonds (distance) P-C4' energy: -47.953 flat angles C4'-P-C4' energy: -32.599 flat angles P-C4'-P energy: -33.242 tors. eta vs tors. theta energy: -40.347 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 482 Temperature: 1.300000 Total energy: -709.158317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.158317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.958317 (E_RNA) where: Base-Base interactions energy: -391.496 where: short stacking energy: -147.521 Base-Backbone interact. energy: 5.294 local terms energy: -198.756364 where: bonds (distance) C4'-P energy: -40.117 bonds (distance) P-C4' energy: -47.939 flat angles C4'-P-C4' energy: -35.154 flat angles P-C4'-P energy: -34.274 tors. eta vs tors. theta energy: -41.273 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 482 Temperature: 1.350000 Total energy: -704.678457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.678457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.478457 (E_RNA) where: Base-Base interactions energy: -389.737 where: short stacking energy: -146.236 Base-Backbone interact. energy: 5.581 local terms energy: -196.322128 where: bonds (distance) C4'-P energy: -40.063 bonds (distance) P-C4' energy: -48.182 flat angles C4'-P-C4' energy: -33.915 flat angles P-C4'-P energy: -31.670 tors. eta vs tors. theta energy: -42.492 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 483 Temperature: 0.900000 Total energy: -722.178226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.178226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.978226 (E_RNA) where: Base-Base interactions energy: -405.978 where: short stacking energy: -149.816 Base-Backbone interact. energy: 5.204 local terms energy: -197.204083 where: bonds (distance) C4'-P energy: -39.955 bonds (distance) P-C4' energy: -47.452 flat angles C4'-P-C4' energy: -35.017 flat angles P-C4'-P energy: -32.582 tors. eta vs tors. theta energy: -42.197 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 483 Temperature: 0.950000 Total energy: -715.554979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.554979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.354979 (E_RNA) where: Base-Base interactions energy: -395.757 where: short stacking energy: -155.399 Base-Backbone interact. energy: 4.962 local terms energy: -200.559920 where: bonds (distance) C4'-P energy: -39.545 bonds (distance) P-C4' energy: -48.189 flat angles C4'-P-C4' energy: -36.597 flat angles P-C4'-P energy: -33.616 tors. eta vs tors. theta energy: -42.612 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 483 Temperature: 1.000000 Total energy: -723.532986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.532986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.332986 (E_RNA) where: Base-Base interactions energy: -406.641 where: short stacking energy: -149.465 Base-Backbone interact. energy: 5.184 local terms energy: -197.876295 where: bonds (distance) C4'-P energy: -40.240 bonds (distance) P-C4' energy: -47.921 flat angles C4'-P-C4' energy: -35.317 flat angles P-C4'-P energy: -33.675 tors. eta vs tors. theta energy: -40.723 Dist. restrs. and SS energy: -124.200 (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: 6 ===================================== Write number: 483 Temperature: 1.050000 Total energy: -713.241718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.241718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.041718 (E_RNA) where: Base-Base interactions energy: -398.531 where: short stacking energy: -147.061 Base-Backbone interact. energy: 5.394 local terms energy: -195.904452 where: bonds (distance) C4'-P energy: -39.201 bonds (distance) P-C4' energy: -48.179 flat angles C4'-P-C4' energy: -36.048 flat angles P-C4'-P energy: -31.287 tors. eta vs tors. theta energy: -41.189 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 483 Temperature: 1.100000 Total energy: -707.465266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.465266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.265266 (E_RNA) where: Base-Base interactions energy: -398.525 where: short stacking energy: -144.795 Base-Backbone interact. energy: 5.958 local terms energy: -190.698925 where: bonds (distance) C4'-P energy: -39.173 bonds (distance) P-C4' energy: -47.424 flat angles C4'-P-C4' energy: -35.706 flat angles P-C4'-P energy: -28.576 tors. eta vs tors. theta energy: -39.819 Dist. restrs. and SS energy: -124.200 (S_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: 483 Temperature: 1.150000 Total energy: -705.164277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.164277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.964277 (E_RNA) where: Base-Base interactions energy: -391.051 where: short stacking energy: -141.948 Base-Backbone interact. energy: 4.081 local terms energy: -193.995148 where: bonds (distance) C4'-P energy: -39.209 bonds (distance) P-C4' energy: -46.441 flat angles C4'-P-C4' energy: -33.995 flat angles P-C4'-P energy: -32.870 tors. eta vs tors. theta energy: -41.480 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 483 Temperature: 1.200000 Total energy: -706.615899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.615899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.415899 (E_RNA) where: Base-Base interactions energy: -390.360 where: short stacking energy: -148.841 Base-Backbone interact. energy: 5.296 local terms energy: -197.351631 where: bonds (distance) C4'-P energy: -38.749 bonds (distance) P-C4' energy: -46.480 flat angles C4'-P-C4' energy: -35.918 flat angles P-C4'-P energy: -33.209 tors. eta vs tors. theta energy: -42.995 Dist. restrs. and SS energy: -124.200 (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: 10 ===================================== Write number: 483 Temperature: 1.250000 Total energy: -702.703375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.703375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.503375 (E_RNA) where: Base-Base interactions energy: -383.870 where: short stacking energy: -148.435 Base-Backbone interact. energy: 5.187 local terms energy: -199.820539 where: bonds (distance) C4'-P energy: -39.938 bonds (distance) P-C4' energy: -47.921 flat angles C4'-P-C4' energy: -36.812 flat angles P-C4'-P energy: -34.343 tors. eta vs tors. theta energy: -40.806 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 483 Temperature: 1.300000 Total energy: -700.122110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.122110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.922110 (E_RNA) where: Base-Base interactions energy: -385.405 where: short stacking energy: -146.858 Base-Backbone interact. energy: 5.503 local terms energy: -196.020068 where: bonds (distance) C4'-P energy: -38.834 bonds (distance) P-C4' energy: -46.115 flat angles C4'-P-C4' energy: -35.557 flat angles P-C4'-P energy: -32.912 tors. eta vs tors. theta energy: -42.602 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 483 Temperature: 1.350000 Total energy: -710.054226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.054226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.854226 (E_RNA) where: Base-Base interactions energy: -391.551 where: short stacking energy: -151.680 Base-Backbone interact. energy: 5.406 local terms energy: -199.708889 where: bonds (distance) C4'-P energy: -39.574 bonds (distance) P-C4' energy: -46.931 flat angles C4'-P-C4' energy: -35.601 flat angles P-C4'-P energy: -34.959 tors. eta vs tors. theta energy: -42.643 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 484 Temperature: 0.900000 Total energy: -721.634741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.634741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.434741 (E_RNA) where: Base-Base interactions energy: -406.085 where: short stacking energy: -147.270 Base-Backbone interact. energy: 5.244 local terms energy: -196.593804 where: bonds (distance) C4'-P energy: -37.985 bonds (distance) P-C4' energy: -47.259 flat angles C4'-P-C4' energy: -36.326 flat angles P-C4'-P energy: -34.142 tors. eta vs tors. theta energy: -40.882 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 484 Temperature: 0.950000 Total energy: -710.744118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.744118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.544118 (E_RNA) where: Base-Base interactions energy: -393.418 where: short stacking energy: -150.029 Base-Backbone interact. energy: 5.422 local terms energy: -198.548659 where: bonds (distance) C4'-P energy: -39.938 bonds (distance) P-C4' energy: -47.474 flat angles C4'-P-C4' energy: -36.042 flat angles P-C4'-P energy: -33.241 tors. eta vs tors. theta energy: -41.853 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 484 Temperature: 1.000000 Total energy: -720.104370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.104370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.904370 (E_RNA) where: Base-Base interactions energy: -403.904 where: short stacking energy: -149.321 Base-Backbone interact. energy: 4.924 local terms energy: -196.923989 where: bonds (distance) C4'-P energy: -40.240 bonds (distance) P-C4' energy: -46.973 flat angles C4'-P-C4' energy: -34.823 flat angles P-C4'-P energy: -33.295 tors. eta vs tors. theta energy: -41.592 Dist. restrs. and SS energy: -124.200 (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: 4 ===================================== Write number: 484 Temperature: 1.050000 Total energy: -716.753877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.753877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.553877 (E_RNA) where: Base-Base interactions energy: -404.868 where: short stacking energy: -145.852 Base-Backbone interact. energy: 5.317 local terms energy: -193.003343 where: bonds (distance) C4'-P energy: -39.235 bonds (distance) P-C4' energy: -48.172 flat angles C4'-P-C4' energy: -34.601 flat angles P-C4'-P energy: -29.083 tors. eta vs tors. theta energy: -41.912 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 484 Temperature: 1.100000 Total energy: -715.316814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.316814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.116814 (E_RNA) where: Base-Base interactions energy: -397.021 where: short stacking energy: -151.822 Base-Backbone interact. energy: 5.239 local terms energy: -199.334586 where: bonds (distance) C4'-P energy: -39.583 bonds (distance) P-C4' energy: -47.664 flat angles C4'-P-C4' energy: -36.936 flat angles P-C4'-P energy: -33.503 tors. eta vs tors. theta energy: -41.649 Dist. restrs. and SS energy: -124.200 (S_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: 484 Temperature: 1.150000 Total energy: -707.452783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.452783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.252783 (E_RNA) where: Base-Base interactions energy: -393.237 where: short stacking energy: -144.260 Base-Backbone interact. energy: 3.966 local terms energy: -193.982525 where: bonds (distance) C4'-P energy: -39.627 bonds (distance) P-C4' energy: -48.179 flat angles C4'-P-C4' energy: -35.480 flat angles P-C4'-P energy: -30.380 tors. eta vs tors. theta energy: -40.316 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 484 Temperature: 1.200000 Total energy: -709.126922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.126922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.926922 (E_RNA) where: Base-Base interactions energy: -393.793 where: short stacking energy: -149.505 Base-Backbone interact. energy: 5.314 local terms energy: -196.447663 where: bonds (distance) C4'-P energy: -38.418 bonds (distance) P-C4' energy: -47.710 flat angles C4'-P-C4' energy: -34.978 flat angles P-C4'-P energy: -33.198 tors. eta vs tors. theta energy: -42.143 Dist. restrs. and SS energy: -124.200 (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: 10 ===================================== Write number: 484 Temperature: 1.250000 Total energy: -705.668816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.668816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.468816 (E_RNA) where: Base-Base interactions energy: -389.811 where: short stacking energy: -147.306 Base-Backbone interact. energy: 5.345 local terms energy: -197.003652 where: bonds (distance) C4'-P energy: -40.356 bonds (distance) P-C4' energy: -47.918 flat angles C4'-P-C4' energy: -33.383 flat angles P-C4'-P energy: -33.949 tors. eta vs tors. theta energy: -41.397 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 484 Temperature: 1.300000 Total energy: -707.217889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.217889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.017889 (E_RNA) where: Base-Base interactions energy: -391.072 where: short stacking energy: -150.274 Base-Backbone interact. energy: 5.241 local terms energy: -197.186902 where: bonds (distance) C4'-P energy: -39.371 bonds (distance) P-C4' energy: -46.998 flat angles C4'-P-C4' energy: -36.161 flat angles P-C4'-P energy: -32.471 tors. eta vs tors. theta energy: -42.187 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 484 Temperature: 1.350000 Total energy: -696.115732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.115732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.915732 (E_RNA) where: Base-Base interactions energy: -383.378 where: short stacking energy: -144.324 Base-Backbone interact. energy: 5.687 local terms energy: -194.225170 where: bonds (distance) C4'-P energy: -38.697 bonds (distance) P-C4' energy: -45.929 flat angles C4'-P-C4' energy: -36.460 flat angles P-C4'-P energy: -31.252 tors. eta vs tors. theta energy: -41.887 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 485 Temperature: 0.900000 Total energy: -722.635470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.635470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.435470 (E_RNA) where: Base-Base interactions energy: -409.795 where: short stacking energy: -148.884 Base-Backbone interact. energy: 5.241 local terms energy: -193.881007 where: bonds (distance) C4'-P energy: -38.626 bonds (distance) P-C4' energy: -47.689 flat angles C4'-P-C4' energy: -33.488 flat angles P-C4'-P energy: -32.898 tors. eta vs tors. theta energy: -41.181 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 485 Temperature: 0.950000 Total energy: -723.400790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.400790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.200790 (E_RNA) where: Base-Base interactions energy: -406.092 where: short stacking energy: -150.600 Base-Backbone interact. energy: 5.233 local terms energy: -198.342040 where: bonds (distance) C4'-P energy: -39.031 bonds (distance) P-C4' energy: -46.643 flat angles C4'-P-C4' energy: -36.796 flat angles P-C4'-P energy: -33.929 tors. eta vs tors. theta energy: -41.943 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 485 Temperature: 1.000000 Total energy: -708.621438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.621438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.421438 (E_RNA) where: Base-Base interactions energy: -390.602 where: short stacking energy: -142.389 Base-Backbone interact. energy: 5.740 local terms energy: -199.559148 where: bonds (distance) C4'-P energy: -39.583 bonds (distance) P-C4' energy: -48.182 flat angles C4'-P-C4' energy: -36.600 flat angles P-C4'-P energy: -33.594 tors. eta vs tors. theta energy: -41.600 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 485 Temperature: 1.050000 Total energy: -714.272556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.272556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.072556 (E_RNA) where: Base-Base interactions energy: -396.149 where: short stacking energy: -144.093 Base-Backbone interact. energy: 5.354 local terms energy: -199.277167 where: bonds (distance) C4'-P energy: -39.823 bonds (distance) P-C4' energy: -47.685 flat angles C4'-P-C4' energy: -36.731 flat angles P-C4'-P energy: -32.766 tors. eta vs tors. theta energy: -42.272 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 485 Temperature: 1.100000 Total energy: -700.108643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.108643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.908643 (E_RNA) where: Base-Base interactions energy: -382.839 where: short stacking energy: -149.918 Base-Backbone interact. energy: 5.360 local terms energy: -198.429568 where: bonds (distance) C4'-P energy: -39.938 bonds (distance) P-C4' energy: -47.449 flat angles C4'-P-C4' energy: -37.096 flat angles P-C4'-P energy: -33.891 tors. eta vs tors. theta energy: -40.055 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 485 Temperature: 1.150000 Total energy: -711.400156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.400156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.200156 (E_RNA) where: Base-Base interactions energy: -397.314 where: short stacking energy: -154.226 Base-Backbone interact. energy: 3.807 local terms energy: -193.692957 where: bonds (distance) C4'-P energy: -37.106 bonds (distance) P-C4' energy: -47.484 flat angles C4'-P-C4' energy: -32.691 flat angles P-C4'-P energy: -33.614 tors. eta vs tors. theta energy: -42.798 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 485 Temperature: 1.200000 Total energy: -704.493479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.493479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.293479 (E_RNA) where: Base-Base interactions energy: -388.202 where: short stacking energy: -146.521 Base-Backbone interact. energy: 5.316 local terms energy: -197.407831 where: bonds (distance) C4'-P energy: -39.114 bonds (distance) P-C4' energy: -47.235 flat angles C4'-P-C4' energy: -35.848 flat angles P-C4'-P energy: -34.126 tors. eta vs tors. theta energy: -41.084 Dist. restrs. and SS energy: -124.200 (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: 10 ===================================== Write number: 485 Temperature: 1.250000 Total energy: -706.361630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.361630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.161630 (E_RNA) where: Base-Base interactions energy: -388.637 where: short stacking energy: -152.919 Base-Backbone interact. energy: 4.632 local terms energy: -198.156282 where: bonds (distance) C4'-P energy: -39.309 bonds (distance) P-C4' energy: -46.160 flat angles C4'-P-C4' energy: -35.435 flat angles P-C4'-P energy: -33.858 tors. eta vs tors. theta energy: -43.394 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 485 Temperature: 1.300000 Total energy: -707.163629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.163629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.963629 (E_RNA) where: Base-Base interactions energy: -392.812 where: short stacking energy: -147.410 Base-Backbone interact. energy: 5.291 local terms energy: -195.443246 where: bonds (distance) C4'-P energy: -39.718 bonds (distance) P-C4' energy: -47.915 flat angles C4'-P-C4' energy: -34.381 flat angles P-C4'-P energy: -34.241 tors. eta vs tors. theta energy: -39.189 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 485 Temperature: 1.350000 Total energy: -699.890379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.890379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.690379 (E_RNA) where: Base-Base interactions energy: -385.763 where: short stacking energy: -148.595 Base-Backbone interact. energy: 5.240 local terms energy: -195.167844 where: bonds (distance) C4'-P energy: -38.920 bonds (distance) P-C4' energy: -47.685 flat angles C4'-P-C4' energy: -35.795 flat angles P-C4'-P energy: -33.003 tors. eta vs tors. theta energy: -39.765 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 486 Temperature: 0.900000 Total energy: -724.036516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.036516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.836516 (E_RNA) where: Base-Base interactions energy: -404.729 where: short stacking energy: -148.079 Base-Backbone interact. energy: 5.284 local terms energy: -200.391953 where: bonds (distance) C4'-P energy: -39.715 bonds (distance) P-C4' energy: -47.685 flat angles C4'-P-C4' energy: -37.165 flat angles P-C4'-P energy: -33.888 tors. eta vs tors. theta energy: -41.939 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 486 Temperature: 0.950000 Total energy: -723.276091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.276091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.076091 (E_RNA) where: Base-Base interactions energy: -408.441 where: short stacking energy: -149.475 Base-Backbone interact. energy: 5.254 local terms energy: -195.888581 where: bonds (distance) C4'-P energy: -37.206 bonds (distance) P-C4' energy: -47.918 flat angles C4'-P-C4' energy: -34.926 flat angles P-C4'-P energy: -33.483 tors. eta vs tors. theta energy: -42.356 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 486 Temperature: 1.000000 Total energy: -719.372892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.372892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.172892 (E_RNA) where: Base-Base interactions energy: -402.936 where: short stacking energy: -149.415 Base-Backbone interact. energy: 5.287 local terms energy: -197.523999 where: bonds (distance) C4'-P energy: -40.224 bonds (distance) P-C4' energy: -46.548 flat angles C4'-P-C4' energy: -36.939 flat angles P-C4'-P energy: -32.658 tors. eta vs tors. theta energy: -41.155 Dist. restrs. and SS energy: -124.200 (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: 9 ===================================== Write number: 486 Temperature: 1.050000 Total energy: -707.397829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.397829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.197829 (E_RNA) where: Base-Base interactions energy: -391.930 where: short stacking energy: -154.026 Base-Backbone interact. energy: 5.440 local terms energy: -196.707572 where: bonds (distance) C4'-P energy: -39.806 bonds (distance) P-C4' energy: -47.492 flat angles C4'-P-C4' energy: -32.976 flat angles P-C4'-P energy: -33.570 tors. eta vs tors. theta energy: -42.863 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 486 Temperature: 1.100000 Total energy: -714.823937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.823937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.623937 (E_RNA) where: Base-Base interactions energy: -394.742 where: short stacking energy: -154.870 Base-Backbone interact. energy: 4.532 local terms energy: -200.414122 where: bonds (distance) C4'-P energy: -39.139 bonds (distance) P-C4' energy: -47.915 flat angles C4'-P-C4' energy: -35.884 flat angles P-C4'-P energy: -34.780 tors. eta vs tors. theta energy: -42.697 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 486 Temperature: 1.150000 Total energy: -706.216769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.216769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.016769 (E_RNA) where: Base-Base interactions energy: -394.163 where: short stacking energy: -143.140 Base-Backbone interact. energy: 5.766 local terms energy: -193.619554 where: bonds (distance) C4'-P energy: -39.139 bonds (distance) P-C4' energy: -47.939 flat angles C4'-P-C4' energy: -33.187 flat angles P-C4'-P energy: -31.557 tors. eta vs tors. theta energy: -41.797 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 486 Temperature: 1.200000 Total energy: -702.182901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.182901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.982901 (E_RNA) where: Base-Base interactions energy: -385.220 where: short stacking energy: -149.435 Base-Backbone interact. energy: 5.439 local terms energy: -198.201899 where: bonds (distance) C4'-P energy: -39.467 bonds (distance) P-C4' energy: -47.943 flat angles C4'-P-C4' energy: -35.329 flat angles P-C4'-P energy: -34.046 tors. eta vs tors. theta energy: -41.417 Dist. restrs. and SS energy: -124.200 (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: 10 ===================================== Write number: 486 Temperature: 1.250000 Total energy: -714.029934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.029934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.829934 (E_RNA) where: Base-Base interactions energy: -399.368 where: short stacking energy: -154.258 Base-Backbone interact. energy: 5.385 local terms energy: -195.847238 where: bonds (distance) C4'-P energy: -37.326 bonds (distance) P-C4' energy: -47.235 flat angles C4'-P-C4' energy: -35.658 flat angles P-C4'-P energy: -34.028 tors. eta vs tors. theta energy: -41.600 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 486 Temperature: 1.300000 Total energy: -700.708373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.708373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.508373 (E_RNA) where: Base-Base interactions energy: -390.907 where: short stacking energy: -142.981 Base-Backbone interact. energy: 5.379 local terms energy: -190.980052 where: bonds (distance) C4'-P energy: -35.145 bonds (distance) P-C4' energy: -45.474 flat angles C4'-P-C4' energy: -35.529 flat angles P-C4'-P energy: -34.339 tors. eta vs tors. theta energy: -40.494 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 486 Temperature: 1.350000 Total energy: -707.877648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.877648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.677648 (E_RNA) where: Base-Base interactions energy: -391.336 where: short stacking energy: -151.839 Base-Backbone interact. energy: 4.870 local terms energy: -197.211365 where: bonds (distance) C4'-P energy: -39.085 bonds (distance) P-C4' energy: -47.424 flat angles C4'-P-C4' energy: -34.301 flat angles P-C4'-P energy: -33.518 tors. eta vs tors. theta energy: -42.882 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 487 Temperature: 0.900000 Total energy: -725.089994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.089994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.889994 (E_RNA) where: Base-Base interactions energy: -405.902 where: short stacking energy: -149.789 Base-Backbone interact. energy: 4.710 local terms energy: -199.698346 where: bonds (distance) C4'-P energy: -40.472 bonds (distance) P-C4' energy: -47.231 flat angles C4'-P-C4' energy: -36.292 flat angles P-C4'-P energy: -34.328 tors. eta vs tors. theta energy: -41.376 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 487 Temperature: 0.950000 Total energy: -722.321019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.321019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.121019 (E_RNA) where: Base-Base interactions energy: -407.655 where: short stacking energy: -150.064 Base-Backbone interact. energy: 6.816 local terms energy: -197.282236 where: bonds (distance) C4'-P energy: -40.456 bonds (distance) P-C4' energy: -47.918 flat angles C4'-P-C4' energy: -35.830 flat angles P-C4'-P energy: -31.984 tors. eta vs tors. theta energy: -41.095 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 487 Temperature: 1.000000 Total energy: -718.995145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.995145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.795145 (E_RNA) where: Base-Base interactions energy: -403.304 where: short stacking energy: -148.158 Base-Backbone interact. energy: 5.549 local terms energy: -197.040390 where: bonds (distance) C4'-P energy: -39.868 bonds (distance) P-C4' energy: -46.456 flat angles C4'-P-C4' energy: -35.846 flat angles P-C4'-P energy: -33.616 tors. eta vs tors. theta energy: -41.254 Dist. restrs. and SS energy: -124.200 (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: 1 ===================================== Write number: 487 Temperature: 1.050000 Total energy: -712.019589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.019589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.819589 (E_RNA) where: Base-Base interactions energy: -397.179 where: short stacking energy: -151.822 Base-Backbone interact. energy: 5.336 local terms energy: -195.976946 where: bonds (distance) C4'-P energy: -38.821 bonds (distance) P-C4' energy: -46.673 flat angles C4'-P-C4' energy: -35.663 flat angles P-C4'-P energy: -32.462 tors. eta vs tors. theta energy: -42.357 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 487 Temperature: 1.100000 Total energy: -709.169346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.169346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.969346 (E_RNA) where: Base-Base interactions energy: -390.604 where: short stacking energy: -151.703 Base-Backbone interact. energy: 5.419 local terms energy: -199.784117 where: bonds (distance) C4'-P energy: -40.054 bonds (distance) P-C4' energy: -48.176 flat angles C4'-P-C4' energy: -36.069 flat angles P-C4'-P energy: -33.052 tors. eta vs tors. theta energy: -42.433 Dist. restrs. and SS energy: -124.200 (S_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: 487 Temperature: 1.150000 Total energy: -712.111633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.111633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.911633 (E_RNA) where: Base-Base interactions energy: -399.734 where: short stacking energy: -143.402 Base-Backbone interact. energy: 4.519 local terms energy: -192.696802 where: bonds (distance) C4'-P energy: -36.858 bonds (distance) P-C4' energy: -47.689 flat angles C4'-P-C4' energy: -35.796 flat angles P-C4'-P energy: -33.164 tors. eta vs tors. theta energy: -39.191 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 487 Temperature: 1.200000 Total energy: -707.675917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.675917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.475917 (E_RNA) where: Base-Base interactions energy: -391.337 where: short stacking energy: -148.713 Base-Backbone interact. energy: 6.272 local terms energy: -198.410430 where: bonds (distance) C4'-P energy: -38.527 bonds (distance) P-C4' energy: -47.263 flat angles C4'-P-C4' energy: -36.209 flat angles P-C4'-P energy: -30.788 tors. eta vs tors. theta energy: -45.623 Dist. restrs. and SS energy: -124.200 (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: 487 Temperature: 1.250000 Total energy: -710.297797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.297797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.097797 (E_RNA) where: Base-Base interactions energy: -393.405 where: short stacking energy: -152.555 Base-Backbone interact. energy: 5.109 local terms energy: -197.801680 where: bonds (distance) C4'-P energy: -37.429 bonds (distance) P-C4' energy: -47.692 flat angles C4'-P-C4' energy: -36.357 flat angles P-C4'-P energy: -33.541 tors. eta vs tors. theta energy: -42.782 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 487 Temperature: 1.300000 Total energy: -701.098860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.098860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.898860 (E_RNA) where: Base-Base interactions energy: -385.683 where: short stacking energy: -149.915 Base-Backbone interact. energy: 5.352 local terms energy: -196.568141 where: bonds (distance) C4'-P energy: -40.356 bonds (distance) P-C4' energy: -45.896 flat angles C4'-P-C4' energy: -33.786 flat angles P-C4'-P energy: -35.081 tors. eta vs tors. theta energy: -41.448 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 487 Temperature: 1.350000 Total energy: -698.780175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.780175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.580175 (E_RNA) where: Base-Base interactions energy: -388.395 where: short stacking energy: -141.080 Base-Backbone interact. energy: 8.311 local terms energy: -194.496789 where: bonds (distance) C4'-P energy: -36.556 bonds (distance) P-C4' energy: -48.176 flat angles C4'-P-C4' energy: -34.566 flat angles P-C4'-P energy: -33.892 tors. eta vs tors. theta energy: -41.307 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 488 Temperature: 0.900000 Total energy: -723.836374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.836374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.636374 (E_RNA) where: Base-Base interactions energy: -406.868 where: short stacking energy: -149.334 Base-Backbone interact. energy: 4.793 local terms energy: -197.561800 where: bonds (distance) C4'-P energy: -39.831 bonds (distance) P-C4' energy: -46.741 flat angles C4'-P-C4' energy: -36.320 flat angles P-C4'-P energy: -32.105 tors. eta vs tors. theta energy: -42.565 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 488 Temperature: 0.950000 Total energy: -723.518991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.518991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.318991 (E_RNA) where: Base-Base interactions energy: -407.191 where: short stacking energy: -150.464 Base-Backbone interact. energy: 5.293 local terms energy: -197.421495 where: bonds (distance) C4'-P energy: -39.831 bonds (distance) P-C4' energy: -47.921 flat angles C4'-P-C4' energy: -36.677 flat angles P-C4'-P energy: -30.914 tors. eta vs tors. theta energy: -42.078 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 488 Temperature: 1.000000 Total energy: -716.098078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.098078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.898078 (E_RNA) where: Base-Base interactions energy: -397.826 where: short stacking energy: -154.158 Base-Backbone interact. energy: 5.348 local terms energy: -199.420559 where: bonds (distance) C4'-P energy: -40.572 bonds (distance) P-C4' energy: -47.950 flat angles C4'-P-C4' energy: -35.407 flat angles P-C4'-P energy: -32.358 tors. eta vs tors. theta energy: -43.134 Dist. restrs. and SS energy: -124.200 (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: 3 ===================================== Write number: 488 Temperature: 1.050000 Total energy: -715.899402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.899402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.699402 (E_RNA) where: Base-Base interactions energy: -400.292 where: short stacking energy: -147.467 Base-Backbone interact. energy: 5.328 local terms energy: -196.735330 where: bonds (distance) C4'-P energy: -40.232 bonds (distance) P-C4' energy: -47.030 flat angles C4'-P-C4' energy: -35.178 flat angles P-C4'-P energy: -33.331 tors. eta vs tors. theta energy: -40.964 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 488 Temperature: 1.100000 Total energy: -708.025710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.025710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.825710 (E_RNA) where: Base-Base interactions energy: -391.671 where: short stacking energy: -145.267 Base-Backbone interact. energy: 4.663 local terms energy: -196.817736 where: bonds (distance) C4'-P energy: -40.046 bonds (distance) P-C4' energy: -47.685 flat angles C4'-P-C4' energy: -34.966 flat angles P-C4'-P energy: -32.178 tors. eta vs tors. theta energy: -41.942 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 488 Temperature: 1.150000 Total energy: -709.998751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.998751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.798751 (E_RNA) where: Base-Base interactions energy: -393.153 where: short stacking energy: -149.493 Base-Backbone interact. energy: 5.074 local terms energy: -197.720234 where: bonds (distance) C4'-P energy: -39.735 bonds (distance) P-C4' energy: -47.496 flat angles C4'-P-C4' energy: -36.416 flat angles P-C4'-P energy: -31.593 tors. eta vs tors. theta energy: -42.481 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 488 Temperature: 1.200000 Total energy: -707.736775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.736775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.536775 (E_RNA) where: Base-Base interactions energy: -389.997 where: short stacking energy: -149.100 Base-Backbone interact. energy: 4.913 local terms energy: -198.452990 where: bonds (distance) C4'-P energy: -38.117 bonds (distance) P-C4' energy: -47.689 flat angles C4'-P-C4' energy: -35.938 flat angles P-C4'-P energy: -33.682 tors. eta vs tors. theta energy: -43.027 Dist. restrs. and SS energy: -124.200 (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: 4 ===================================== Write number: 488 Temperature: 1.250000 Total energy: -707.943963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.943963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.743963 (E_RNA) where: Base-Base interactions energy: -392.802 where: short stacking energy: -151.727 Base-Backbone interact. energy: 5.394 local terms energy: -196.335869 where: bonds (distance) C4'-P energy: -39.214 bonds (distance) P-C4' energy: -46.875 flat angles C4'-P-C4' energy: -36.198 flat angles P-C4'-P energy: -32.670 tors. eta vs tors. theta energy: -41.379 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 488 Temperature: 1.300000 Total energy: -710.019535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.019535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.819535 (E_RNA) where: Base-Base interactions energy: -395.088 where: short stacking energy: -154.289 Base-Backbone interact. energy: 5.316 local terms energy: -196.047650 where: bonds (distance) C4'-P energy: -36.647 bonds (distance) P-C4' energy: -46.931 flat angles C4'-P-C4' energy: -36.077 flat angles P-C4'-P energy: -33.459 tors. eta vs tors. theta energy: -42.934 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 488 Temperature: 1.350000 Total energy: -693.649298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.649298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.449298 (E_RNA) where: Base-Base interactions energy: -378.942 where: short stacking energy: -146.020 Base-Backbone interact. energy: 5.386 local terms energy: -195.893578 where: bonds (distance) C4'-P energy: -40.240 bonds (distance) P-C4' energy: -47.657 flat angles C4'-P-C4' energy: -36.017 flat angles P-C4'-P energy: -33.128 tors. eta vs tors. theta energy: -38.851 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 489 Temperature: 0.900000 Total energy: -721.912463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.912463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.712463 (E_RNA) where: Base-Base interactions energy: -404.938 where: short stacking energy: -148.936 Base-Backbone interact. energy: 5.292 local terms energy: -198.066669 where: bonds (distance) C4'-P energy: -40.356 bonds (distance) P-C4' energy: -46.772 flat angles C4'-P-C4' energy: -36.042 flat angles P-C4'-P energy: -33.635 tors. eta vs tors. theta energy: -41.262 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 489 Temperature: 0.950000 Total energy: -718.025638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.025638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.825638 (E_RNA) where: Base-Base interactions energy: -400.981 where: short stacking energy: -146.301 Base-Backbone interact. energy: 5.609 local terms energy: -198.453445 where: bonds (distance) C4'-P energy: -40.572 bonds (distance) P-C4' energy: -46.551 flat angles C4'-P-C4' energy: -36.176 flat angles P-C4'-P energy: -32.282 tors. eta vs tors. theta energy: -42.873 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 489 Temperature: 1.000000 Total energy: -724.176378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.176378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.976378 (E_RNA) where: Base-Base interactions energy: -407.872 where: short stacking energy: -148.662 Base-Backbone interact. energy: 4.426 local terms energy: -196.530837 where: bonds (distance) C4'-P energy: -38.104 bonds (distance) P-C4' energy: -47.496 flat angles C4'-P-C4' energy: -36.572 flat angles P-C4'-P energy: -33.647 tors. eta vs tors. theta energy: -40.712 Dist. restrs. and SS energy: -124.200 (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: 489 Temperature: 1.050000 Total energy: -714.808614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.808614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.608614 (E_RNA) where: Base-Base interactions energy: -394.745 where: short stacking energy: -152.493 Base-Backbone interact. energy: 5.395 local terms energy: -201.258549 where: bonds (distance) C4'-P energy: -40.356 bonds (distance) P-C4' energy: -47.918 flat angles C4'-P-C4' energy: -36.390 flat angles P-C4'-P energy: -33.654 tors. eta vs tors. theta energy: -42.940 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 489 Temperature: 1.100000 Total energy: -705.981476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.981476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.781476 (E_RNA) where: Base-Base interactions energy: -392.391 where: short stacking energy: -148.276 Base-Backbone interact. energy: 5.263 local terms energy: -194.653597 where: bonds (distance) C4'-P energy: -39.309 bonds (distance) P-C4' energy: -48.176 flat angles C4'-P-C4' energy: -32.383 flat angles P-C4'-P energy: -33.055 tors. eta vs tors. theta energy: -41.732 Dist. restrs. and SS energy: -124.200 (S_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: 489 Temperature: 1.150000 Total energy: -710.164488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.164488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.964488 (E_RNA) where: Base-Base interactions energy: -395.493 where: short stacking energy: -153.423 Base-Backbone interact. energy: 4.717 local terms energy: -195.188550 where: bonds (distance) C4'-P energy: -39.281 bonds (distance) P-C4' energy: -47.397 flat angles C4'-P-C4' energy: -33.336 flat angles P-C4'-P energy: -32.994 tors. eta vs tors. theta energy: -42.181 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 489 Temperature: 1.200000 Total energy: -710.077856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.077856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.877856 (E_RNA) where: Base-Base interactions energy: -394.535 where: short stacking energy: -143.213 Base-Backbone interact. energy: 5.402 local terms energy: -196.744861 where: bonds (distance) C4'-P energy: -39.255 bonds (distance) P-C4' energy: -47.939 flat angles C4'-P-C4' energy: -37.043 flat angles P-C4'-P energy: -29.218 tors. eta vs tors. theta energy: -43.290 Dist. restrs. and SS energy: -124.200 (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: 5 ===================================== Write number: 489 Temperature: 1.250000 Total energy: -711.341632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.341632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.141632 (E_RNA) where: Base-Base interactions energy: -395.146 where: short stacking energy: -151.587 Base-Backbone interact. energy: 5.227 local terms energy: -197.222858 where: bonds (distance) C4'-P energy: -40.224 bonds (distance) P-C4' energy: -47.489 flat angles C4'-P-C4' energy: -33.285 flat angles P-C4'-P energy: -32.710 tors. eta vs tors. theta energy: -43.515 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 489 Temperature: 1.300000 Total energy: -708.213666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.213666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.013666 (E_RNA) where: Base-Base interactions energy: -394.718 where: short stacking energy: -150.395 Base-Backbone interact. energy: 5.333 local terms energy: -194.628923 where: bonds (distance) C4'-P energy: -38.850 bonds (distance) P-C4' energy: -44.958 flat angles C4'-P-C4' energy: -36.572 flat angles P-C4'-P energy: -32.545 tors. eta vs tors. theta energy: -41.704 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 489 Temperature: 1.350000 Total energy: -709.680196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.680196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.480196 (E_RNA) where: Base-Base interactions energy: -393.612 where: short stacking energy: -151.283 Base-Backbone interact. energy: 5.326 local terms energy: -197.194862 where: bonds (distance) C4'-P energy: -39.193 bonds (distance) P-C4' energy: -47.946 flat angles C4'-P-C4' energy: -35.111 flat angles P-C4'-P energy: -31.801 tors. eta vs tors. theta energy: -43.144 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 490 Temperature: 0.900000 Total energy: -724.254459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.254459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.054459 (E_RNA) where: Base-Base interactions energy: -408.042 where: short stacking energy: -148.333 Base-Backbone interact. energy: 5.238 local terms energy: -197.250298 where: bonds (distance) C4'-P energy: -39.147 bonds (distance) P-C4' energy: -47.921 flat angles C4'-P-C4' energy: -35.442 flat angles P-C4'-P energy: -32.696 tors. eta vs tors. theta energy: -42.043 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 490 Temperature: 0.950000 Total energy: -716.526405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.526405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.326405 (E_RNA) where: Base-Base interactions energy: -397.105 where: short stacking energy: -151.729 Base-Backbone interact. energy: 5.420 local terms energy: -200.641398 where: bonds (distance) C4'-P energy: -39.938 bonds (distance) P-C4' energy: -47.915 flat angles C4'-P-C4' energy: -35.118 flat angles P-C4'-P energy: -32.942 tors. eta vs tors. theta energy: -44.729 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 490 Temperature: 1.000000 Total energy: -720.262933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.262933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.062933 (E_RNA) where: Base-Base interactions energy: -403.530 where: short stacking energy: -144.358 Base-Backbone interact. energy: 5.206 local terms energy: -197.738514 where: bonds (distance) C4'-P energy: -39.425 bonds (distance) P-C4' energy: -47.259 flat angles C4'-P-C4' energy: -35.823 flat angles P-C4'-P energy: -33.704 tors. eta vs tors. theta energy: -41.527 Dist. restrs. and SS energy: -124.200 (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: 490 Temperature: 1.050000 Total energy: -714.790195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.790195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.590195 (E_RNA) where: Base-Base interactions energy: -398.048 where: short stacking energy: -155.078 Base-Backbone interact. energy: 5.350 local terms energy: -197.892687 where: bonds (distance) C4'-P energy: -37.508 bonds (distance) P-C4' energy: -46.875 flat angles C4'-P-C4' energy: -36.776 flat angles P-C4'-P energy: -34.030 tors. eta vs tors. theta energy: -42.704 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 490 Temperature: 1.100000 Total energy: -714.497379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.497379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.297379 (E_RNA) where: Base-Base interactions energy: -396.104 where: short stacking energy: -146.344 Base-Backbone interact. energy: 5.261 local terms energy: -199.454016 where: bonds (distance) C4'-P energy: -39.503 bonds (distance) P-C4' energy: -47.939 flat angles C4'-P-C4' energy: -36.466 flat angles P-C4'-P energy: -31.800 tors. eta vs tors. theta energy: -43.745 Dist. restrs. and SS energy: -124.200 (S_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: 490 Temperature: 1.150000 Total energy: -710.243702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.243702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.043702 (E_RNA) where: Base-Base interactions energy: -394.351 where: short stacking energy: -152.192 Base-Backbone interact. energy: 5.278 local terms energy: -196.971004 where: bonds (distance) C4'-P energy: -38.986 bonds (distance) P-C4' energy: -45.924 flat angles C4'-P-C4' energy: -36.969 flat angles P-C4'-P energy: -32.244 tors. eta vs tors. theta energy: -42.848 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 490 Temperature: 1.200000 Total energy: -707.556937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.556937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.356937 (E_RNA) where: Base-Base interactions energy: -394.584 where: short stacking energy: -144.959 Base-Backbone interact. energy: 6.229 local terms energy: -195.002371 where: bonds (distance) C4'-P energy: -40.365 bonds (distance) P-C4' energy: -48.176 flat angles C4'-P-C4' energy: -34.582 flat angles P-C4'-P energy: -29.670 tors. eta vs tors. theta energy: -42.210 Dist. restrs. and SS energy: -124.200 (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: 9 ===================================== Write number: 490 Temperature: 1.250000 Total energy: -710.364881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.364881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.164881 (E_RNA) where: Base-Base interactions energy: -396.161 where: short stacking energy: -153.109 Base-Backbone interact. energy: 5.444 local terms energy: -195.448196 where: bonds (distance) C4'-P energy: -37.681 bonds (distance) P-C4' energy: -45.663 flat angles C4'-P-C4' energy: -36.563 flat angles P-C4'-P energy: -33.016 tors. eta vs tors. theta energy: -42.525 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 490 Temperature: 1.300000 Total energy: -710.323184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.323184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.123184 (E_RNA) where: Base-Base interactions energy: -396.875 where: short stacking energy: -153.605 Base-Backbone interact. energy: 5.449 local terms energy: -194.697146 where: bonds (distance) C4'-P energy: -39.147 bonds (distance) P-C4' energy: -47.259 flat angles C4'-P-C4' energy: -34.223 flat angles P-C4'-P energy: -30.148 tors. eta vs tors. theta energy: -43.919 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 490 Temperature: 1.350000 Total energy: -708.500067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.500067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.300067 (E_RNA) where: Base-Base interactions energy: -390.028 where: short stacking energy: -145.032 Base-Backbone interact. energy: 5.449 local terms energy: -199.721298 where: bonds (distance) C4'-P energy: -39.637 bonds (distance) P-C4' energy: -47.030 flat angles C4'-P-C4' energy: -35.258 flat angles P-C4'-P energy: -33.399 tors. eta vs tors. theta energy: -44.397 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 491 Temperature: 0.900000 Total energy: -724.507300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.507300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.307300 (E_RNA) where: Base-Base interactions energy: -406.658 where: short stacking energy: -151.683 Base-Backbone interact. energy: 5.247 local terms energy: -198.897181 where: bonds (distance) C4'-P energy: -39.831 bonds (distance) P-C4' energy: -46.360 flat angles C4'-P-C4' energy: -36.960 flat angles P-C4'-P energy: -33.353 tors. eta vs tors. theta energy: -42.393 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 491 Temperature: 0.950000 Total energy: -723.212306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.212306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.012306 (E_RNA) where: Base-Base interactions energy: -404.908 where: short stacking energy: -148.649 Base-Backbone interact. energy: 5.265 local terms energy: -199.369348 where: bonds (distance) C4'-P energy: -40.240 bonds (distance) P-C4' energy: -47.713 flat angles C4'-P-C4' energy: -36.954 flat angles P-C4'-P energy: -34.054 tors. eta vs tors. theta energy: -40.408 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 491 Temperature: 1.000000 Total energy: -713.368829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.368829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.168829 (E_RNA) where: Base-Base interactions energy: -396.039 where: short stacking energy: -150.953 Base-Backbone interact. energy: 5.287 local terms energy: -198.417035 where: bonds (distance) C4'-P energy: -38.472 bonds (distance) P-C4' energy: -47.921 flat angles C4'-P-C4' energy: -35.631 flat angles P-C4'-P energy: -33.304 tors. eta vs tors. theta energy: -43.088 Dist. restrs. and SS energy: -124.200 (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: 7 ===================================== Write number: 491 Temperature: 1.050000 Total energy: -713.905057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.905057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.705057 (E_RNA) where: Base-Base interactions energy: -396.451 where: short stacking energy: -154.004 Base-Backbone interact. energy: 4.338 local terms energy: -197.591792 where: bonds (distance) C4'-P energy: -40.108 bonds (distance) P-C4' energy: -47.943 flat angles C4'-P-C4' energy: -35.912 flat angles P-C4'-P energy: -31.341 tors. eta vs tors. theta energy: -42.288 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 491 Temperature: 1.100000 Total energy: -709.801439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.801439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.601439 (E_RNA) where: Base-Base interactions energy: -394.881 where: short stacking energy: -151.557 Base-Backbone interact. energy: 5.359 local terms energy: -196.079708 where: bonds (distance) C4'-P energy: -38.250 bonds (distance) P-C4' energy: -47.139 flat angles C4'-P-C4' energy: -36.569 flat angles P-C4'-P energy: -32.489 tors. eta vs tors. theta energy: -41.632 Dist. restrs. and SS energy: -124.200 (S_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: 491 Temperature: 1.150000 Total energy: -698.915742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.915742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.715742 (E_RNA) where: Base-Base interactions energy: -386.160 where: short stacking energy: -151.267 Base-Backbone interact. energy: 5.447 local terms energy: -194.003031 where: bonds (distance) C4'-P energy: -38.456 bonds (distance) P-C4' energy: -46.973 flat angles C4'-P-C4' energy: -36.654 flat angles P-C4'-P energy: -31.358 tors. eta vs tors. theta energy: -40.562 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 491 Temperature: 1.200000 Total energy: -699.076155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.076155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.876155 (E_RNA) where: Base-Base interactions energy: -384.783 where: short stacking energy: -148.633 Base-Backbone interact. energy: 4.845 local terms energy: -194.937563 where: bonds (distance) C4'-P energy: -40.572 bonds (distance) P-C4' energy: -46.643 flat angles C4'-P-C4' energy: -35.461 flat angles P-C4'-P energy: -32.806 tors. eta vs tors. theta energy: -39.457 Dist. restrs. and SS energy: -124.200 (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: 10 ===================================== Write number: 491 Temperature: 1.250000 Total energy: -703.999578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.999578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.799578 (E_RNA) where: Base-Base interactions energy: -391.940 where: short stacking energy: -143.432 Base-Backbone interact. energy: 5.161 local terms energy: -193.020499 where: bonds (distance) C4'-P energy: -40.133 bonds (distance) P-C4' energy: -47.939 flat angles C4'-P-C4' energy: -33.083 flat angles P-C4'-P energy: -31.450 tors. eta vs tors. theta energy: -40.416 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 491 Temperature: 1.300000 Total energy: -710.533630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.533630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.333630 (E_RNA) where: Base-Base interactions energy: -393.192 where: short stacking energy: -152.963 Base-Backbone interact. energy: 4.237 local terms energy: -197.378142 where: bonds (distance) C4'-P energy: -38.705 bonds (distance) P-C4' energy: -47.682 flat angles C4'-P-C4' energy: -35.925 flat angles P-C4'-P energy: -32.393 tors. eta vs tors. theta energy: -42.673 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 491 Temperature: 1.350000 Total energy: -697.652579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.652579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.452579 (E_RNA) where: Base-Base interactions energy: -389.979 where: short stacking energy: -145.758 Base-Backbone interact. energy: 5.348 local terms energy: -188.822079 where: bonds (distance) C4'-P energy: -34.317 bonds (distance) P-C4' energy: -45.931 flat angles C4'-P-C4' energy: -35.264 flat angles P-C4'-P energy: -32.836 tors. eta vs tors. theta energy: -40.475 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 492 Temperature: 0.900000 Total energy: -719.762595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.762595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.562595 (E_RNA) where: Base-Base interactions energy: -403.880 where: short stacking energy: -147.342 Base-Backbone interact. energy: 4.632 local terms energy: -196.314155 where: bonds (distance) C4'-P energy: -38.642 bonds (distance) P-C4' energy: -47.259 flat angles C4'-P-C4' energy: -36.289 flat angles P-C4'-P energy: -33.428 tors. eta vs tors. theta energy: -40.696 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 492 Temperature: 0.950000 Total energy: -723.357204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.357204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.157204 (E_RNA) where: Base-Base interactions energy: -405.293 where: short stacking energy: -149.175 Base-Backbone interact. energy: 4.673 local terms energy: -198.537723 where: bonds (distance) C4'-P energy: -38.738 bonds (distance) P-C4' energy: -47.499 flat angles C4'-P-C4' energy: -36.345 flat angles P-C4'-P energy: -34.493 tors. eta vs tors. theta energy: -41.463 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 492 Temperature: 1.000000 Total energy: -716.923783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.923783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.723783 (E_RNA) where: Base-Base interactions energy: -399.344 where: short stacking energy: -150.505 Base-Backbone interact. energy: 5.592 local terms energy: -198.971679 where: bonds (distance) C4'-P energy: -39.938 bonds (distance) P-C4' energy: -47.406 flat angles C4'-P-C4' energy: -34.256 flat angles P-C4'-P energy: -34.475 tors. eta vs tors. theta energy: -42.896 Dist. restrs. and SS energy: -124.200 (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: 1 ===================================== Write number: 492 Temperature: 1.050000 Total energy: -716.074829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.074829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.874829 (E_RNA) where: Base-Base interactions energy: -394.892 where: short stacking energy: -153.618 Base-Backbone interact. energy: 4.314 local terms energy: -201.296791 where: bonds (distance) C4'-P energy: -40.240 bonds (distance) P-C4' energy: -47.492 flat angles C4'-P-C4' energy: -36.063 flat angles P-C4'-P energy: -34.910 tors. eta vs tors. theta energy: -42.591 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 492 Temperature: 1.100000 Total energy: -710.982569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.982569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.782569 (E_RNA) where: Base-Base interactions energy: -396.208 where: short stacking energy: -151.621 Base-Backbone interact. energy: 5.440 local terms energy: -196.014852 where: bonds (distance) C4'-P energy: -39.611 bonds (distance) P-C4' energy: -44.695 flat angles C4'-P-C4' energy: -35.630 flat angles P-C4'-P energy: -32.859 tors. eta vs tors. theta energy: -43.220 Dist. restrs. and SS energy: -124.200 (S_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: 492 Temperature: 1.150000 Total energy: -708.500851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.500851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.300851 (E_RNA) where: Base-Base interactions energy: -395.895 where: short stacking energy: -142.479 Base-Backbone interact. energy: 5.286 local terms energy: -193.691727 where: bonds (distance) C4'-P energy: -39.591 bonds (distance) P-C4' energy: -46.809 flat angles C4'-P-C4' energy: -35.013 flat angles P-C4'-P energy: -32.717 tors. eta vs tors. theta energy: -39.561 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 492 Temperature: 1.200000 Total energy: -709.226655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.226655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.026655 (E_RNA) where: Base-Base interactions energy: -392.697 where: short stacking energy: -151.600 Base-Backbone interact. energy: 5.345 local terms energy: -197.673924 where: bonds (distance) C4'-P energy: -39.004 bonds (distance) P-C4' energy: -47.946 flat angles C4'-P-C4' energy: -35.752 flat angles P-C4'-P energy: -32.195 tors. eta vs tors. theta energy: -42.778 Dist. restrs. and SS energy: -124.200 (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: 3 ===================================== Write number: 492 Temperature: 1.250000 Total energy: -710.121699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.121699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.921699 (E_RNA) where: Base-Base interactions energy: -393.624 where: short stacking energy: -154.112 Base-Backbone interact. energy: 4.871 local terms energy: -197.168899 where: bonds (distance) C4'-P energy: -39.947 bonds (distance) P-C4' energy: -45.835 flat angles C4'-P-C4' energy: -35.140 flat angles P-C4'-P energy: -33.661 tors. eta vs tors. theta energy: -42.585 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 492 Temperature: 1.300000 Total energy: -701.023470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.023470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.823470 (E_RNA) where: Base-Base interactions energy: -386.774 where: short stacking energy: -148.037 Base-Backbone interact. energy: 5.384 local terms energy: -195.433029 where: bonds (distance) C4'-P energy: -36.494 bonds (distance) P-C4' energy: -46.906 flat angles C4'-P-C4' energy: -35.582 flat angles P-C4'-P energy: -33.128 tors. eta vs tors. theta energy: -43.323 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 492 Temperature: 1.350000 Total energy: -695.767912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.767912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.567912 (E_RNA) where: Base-Base interactions energy: -379.866 where: short stacking energy: -141.403 Base-Backbone interact. energy: 5.463 local terms energy: -197.164693 where: bonds (distance) C4'-P energy: -39.645 bonds (distance) P-C4' energy: -47.030 flat angles C4'-P-C4' energy: -36.383 flat angles P-C4'-P energy: -32.599 tors. eta vs tors. theta energy: -41.508 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 493 Temperature: 0.900000 Total energy: -718.635554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.635554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.435554 (E_RNA) where: Base-Base interactions energy: -402.014 where: short stacking energy: -153.643 Base-Backbone interact. energy: 4.835 local terms energy: -197.257122 where: bonds (distance) C4'-P energy: -40.141 bonds (distance) P-C4' energy: -47.946 flat angles C4'-P-C4' energy: -33.936 flat angles P-C4'-P energy: -31.824 tors. eta vs tors. theta energy: -43.410 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 493 Temperature: 0.950000 Total energy: -716.256423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.256423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.056423 (E_RNA) where: Base-Base interactions energy: -395.691 where: short stacking energy: -142.596 Base-Backbone interact. energy: 4.744 local terms energy: -201.109257 where: bonds (distance) C4'-P energy: -39.645 bonds (distance) P-C4' energy: -48.179 flat angles C4'-P-C4' energy: -35.845 flat angles P-C4'-P energy: -33.384 tors. eta vs tors. theta energy: -44.056 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 493 Temperature: 1.000000 Total energy: -723.433261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.433261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.233261 (E_RNA) where: Base-Base interactions energy: -406.607 where: short stacking energy: -149.437 Base-Backbone interact. energy: 4.982 local terms energy: -197.607781 where: bonds (distance) C4'-P energy: -39.627 bonds (distance) P-C4' energy: -45.677 flat angles C4'-P-C4' energy: -36.959 flat angles P-C4'-P energy: -32.967 tors. eta vs tors. theta energy: -42.379 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 493 Temperature: 1.050000 Total energy: -711.977056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.977056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.777056 (E_RNA) where: Base-Base interactions energy: -395.527 where: short stacking energy: -155.055 Base-Backbone interact. energy: 5.441 local terms energy: -197.690819 where: bonds (distance) C4'-P energy: -38.866 bonds (distance) P-C4' energy: -47.397 flat angles C4'-P-C4' energy: -35.702 flat angles P-C4'-P energy: -33.551 tors. eta vs tors. theta energy: -42.175 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 493 Temperature: 1.100000 Total energy: -706.177962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.177962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.977962 (E_RNA) where: Base-Base interactions energy: -392.755 where: short stacking energy: -149.591 Base-Backbone interact. energy: 5.267 local terms energy: -194.490098 where: bonds (distance) C4'-P energy: -39.483 bonds (distance) P-C4' energy: -47.235 flat angles C4'-P-C4' energy: -34.808 flat angles P-C4'-P energy: -32.492 tors. eta vs tors. theta energy: -40.472 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 493 Temperature: 1.150000 Total energy: -702.474758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.474758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.274758 (E_RNA) where: Base-Base interactions energy: -389.305 where: short stacking energy: -151.760 Base-Backbone interact. energy: 5.475 local terms energy: -194.444584 where: bonds (distance) C4'-P energy: -37.711 bonds (distance) P-C4' energy: -47.717 flat angles C4'-P-C4' energy: -34.392 flat angles P-C4'-P energy: -33.022 tors. eta vs tors. theta energy: -41.602 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 493 Temperature: 1.200000 Total energy: -712.040797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.040797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.840797 (E_RNA) where: Base-Base interactions energy: -397.471 where: short stacking energy: -150.918 Base-Backbone interact. energy: 5.441 local terms energy: -195.810380 where: bonds (distance) C4'-P energy: -39.699 bonds (distance) P-C4' energy: -47.943 flat angles C4'-P-C4' energy: -32.869 flat angles P-C4'-P energy: -30.839 tors. eta vs tors. theta energy: -44.461 Dist. restrs. and SS energy: -124.200 (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: 4 ===================================== Write number: 493 Temperature: 1.250000 Total energy: -710.133142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.133142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.933142 (E_RNA) where: Base-Base interactions energy: -396.021 where: short stacking energy: -146.884 Base-Backbone interact. energy: 5.492 local terms energy: -195.403811 where: bonds (distance) C4'-P energy: -38.502 bonds (distance) P-C4' energy: -47.682 flat angles C4'-P-C4' energy: -34.919 flat angles P-C4'-P energy: -33.604 tors. eta vs tors. theta energy: -40.697 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 493 Temperature: 1.300000 Total energy: -698.265313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.265313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.065313 (E_RNA) where: Base-Base interactions energy: -381.910 where: short stacking energy: -148.183 Base-Backbone interact. energy: 5.587 local terms energy: -197.742213 where: bonds (distance) C4'-P energy: -39.135 bonds (distance) P-C4' energy: -45.924 flat angles C4'-P-C4' energy: -36.167 flat angles P-C4'-P energy: -32.896 tors. eta vs tors. theta energy: -43.620 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 493 Temperature: 1.350000 Total energy: -703.861313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.861313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.661313 (E_RNA) where: Base-Base interactions energy: -390.441 where: short stacking energy: -151.116 Base-Backbone interact. energy: 5.927 local terms energy: -195.147623 where: bonds (distance) C4'-P energy: -37.637 bonds (distance) P-C4' energy: -44.852 flat angles C4'-P-C4' energy: -36.494 flat angles P-C4'-P energy: -33.814 tors. eta vs tors. theta energy: -42.351 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 494 Temperature: 0.900000 Total energy: -715.171441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.171441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.971441 (E_RNA) where: Base-Base interactions energy: -401.171 where: short stacking energy: -148.078 Base-Backbone interact. energy: 5.449 local terms energy: -195.249452 where: bonds (distance) C4'-P energy: -37.016 bonds (distance) P-C4' energy: -47.220 flat angles C4'-P-C4' energy: -35.880 flat angles P-C4'-P energy: -30.469 tors. eta vs tors. theta energy: -44.665 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 494 Temperature: 0.950000 Total energy: -713.995140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.995140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.795140 (E_RNA) where: Base-Base interactions energy: -399.573 where: short stacking energy: -154.254 Base-Backbone interact. energy: 5.471 local terms energy: -195.692300 where: bonds (distance) C4'-P energy: -38.506 bonds (distance) P-C4' energy: -47.682 flat angles C4'-P-C4' energy: -33.908 flat angles P-C4'-P energy: -31.374 tors. eta vs tors. theta energy: -44.223 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 494 Temperature: 1.000000 Total energy: -709.231435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.231435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.031435 (E_RNA) where: Base-Base interactions energy: -391.856 where: short stacking energy: -147.889 Base-Backbone interact. energy: 5.231 local terms energy: -198.406674 where: bonds (distance) C4'-P energy: -39.645 bonds (distance) P-C4' energy: -47.027 flat angles C4'-P-C4' energy: -35.807 flat angles P-C4'-P energy: -32.656 tors. eta vs tors. theta energy: -43.273 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 494 Temperature: 1.050000 Total energy: -724.380675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.380675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.180675 (E_RNA) where: Base-Base interactions energy: -408.427 where: short stacking energy: -150.293 Base-Backbone interact. energy: 5.206 local terms energy: -196.959229 where: bonds (distance) C4'-P energy: -39.806 bonds (distance) P-C4' energy: -47.946 flat angles C4'-P-C4' energy: -35.209 flat angles P-C4'-P energy: -32.342 tors. eta vs tors. theta energy: -41.656 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 494 Temperature: 1.100000 Total energy: -708.746932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.746932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.546932 (E_RNA) where: Base-Base interactions energy: -392.637 where: short stacking energy: -149.827 Base-Backbone interact. energy: 5.385 local terms energy: -197.294840 where: bonds (distance) C4'-P energy: -40.580 bonds (distance) P-C4' energy: -45.005 flat angles C4'-P-C4' energy: -34.789 flat angles P-C4'-P energy: -32.740 tors. eta vs tors. theta energy: -44.180 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 494 Temperature: 1.150000 Total energy: -706.612169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.612169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.412169 (E_RNA) where: Base-Base interactions energy: -390.214 where: short stacking energy: -141.852 Base-Backbone interact. energy: 4.927 local terms energy: -197.125683 where: bonds (distance) C4'-P energy: -38.544 bonds (distance) P-C4' energy: -47.943 flat angles C4'-P-C4' energy: -34.907 flat angles P-C4'-P energy: -34.426 tors. eta vs tors. theta energy: -41.307 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 494 Temperature: 1.200000 Total energy: -708.000716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.000716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.800716 (E_RNA) where: Base-Base interactions energy: -393.438 where: short stacking energy: -153.429 Base-Backbone interact. energy: 5.242 local terms energy: -195.604164 where: bonds (distance) C4'-P energy: -36.059 bonds (distance) P-C4' energy: -48.182 flat angles C4'-P-C4' energy: -37.011 flat angles P-C4'-P energy: -32.492 tors. eta vs tors. theta energy: -41.860 Dist. restrs. and SS energy: -124.200 (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: 4 ===================================== Write number: 494 Temperature: 1.250000 Total energy: -700.753012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.753012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.553012 (E_RNA) where: Base-Base interactions energy: -387.923 where: short stacking energy: -139.888 Base-Backbone interact. energy: 5.223 local terms energy: -193.852661 where: bonds (distance) C4'-P energy: -39.371 bonds (distance) P-C4' energy: -46.872 flat angles C4'-P-C4' energy: -35.802 flat angles P-C4'-P energy: -34.064 tors. eta vs tors. theta energy: -37.744 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 494 Temperature: 1.300000 Total energy: -700.155408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.155408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.955408 (E_RNA) where: Base-Base interactions energy: -387.643 where: short stacking energy: -147.794 Base-Backbone interact. energy: 5.134 local terms energy: -193.445592 where: bonds (distance) C4'-P energy: -36.598 bonds (distance) P-C4' energy: -47.682 flat angles C4'-P-C4' energy: -35.662 flat angles P-C4'-P energy: -34.184 tors. eta vs tors. theta energy: -39.320 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 494 Temperature: 1.350000 Total energy: -697.164251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.164251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.964251 (E_RNA) where: Base-Base interactions energy: -383.941 where: short stacking energy: -142.433 Base-Backbone interact. energy: 5.322 local terms energy: -194.345670 where: bonds (distance) C4'-P energy: -38.658 bonds (distance) P-C4' energy: -46.621 flat angles C4'-P-C4' energy: -35.542 flat angles P-C4'-P energy: -33.839 tors. eta vs tors. theta energy: -39.685 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 495 Temperature: 0.900000 Total energy: -711.566921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.566921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.366921 (E_RNA) where: Base-Base interactions energy: -392.916 where: short stacking energy: -147.852 Base-Backbone interact. energy: 5.107 local terms energy: -199.558166 where: bonds (distance) C4'-P energy: -39.247 bonds (distance) P-C4' energy: -47.191 flat angles C4'-P-C4' energy: -36.702 flat angles P-C4'-P energy: -34.443 tors. eta vs tors. theta energy: -41.975 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 495 Temperature: 0.950000 Total energy: -714.465170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.465170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.265170 (E_RNA) where: Base-Base interactions energy: -398.866 where: short stacking energy: -154.165 Base-Backbone interact. energy: 5.384 local terms energy: -196.783407 where: bonds (distance) C4'-P energy: -38.207 bonds (distance) P-C4' energy: -46.744 flat angles C4'-P-C4' energy: -34.406 flat angles P-C4'-P energy: -32.647 tors. eta vs tors. theta energy: -44.779 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 495 Temperature: 1.000000 Total energy: -708.296984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.296984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.096984 (E_RNA) where: Base-Base interactions energy: -391.875 where: short stacking energy: -153.727 Base-Backbone interact. energy: 6.043 local terms energy: -198.265475 where: bonds (distance) C4'-P energy: -39.503 bonds (distance) P-C4' energy: -47.170 flat angles C4'-P-C4' energy: -36.375 flat angles P-C4'-P energy: -31.487 tors. eta vs tors. theta energy: -43.731 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 495 Temperature: 1.050000 Total energy: -710.346130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.346130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.146130 (E_RNA) where: Base-Base interactions energy: -394.702 where: short stacking energy: -151.723 Base-Backbone interact. energy: 5.453 local terms energy: -196.896941 where: bonds (distance) C4'-P energy: -37.674 bonds (distance) P-C4' energy: -47.943 flat angles C4'-P-C4' energy: -36.691 flat angles P-C4'-P energy: -33.192 tors. eta vs tors. theta energy: -41.398 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 495 Temperature: 1.100000 Total energy: -720.251930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.251930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.051930 (E_RNA) where: Base-Base interactions energy: -403.107 where: short stacking energy: -147.840 Base-Backbone interact. energy: 5.299 local terms energy: -198.243904 where: bonds (distance) C4'-P energy: -40.063 bonds (distance) P-C4' energy: -46.977 flat angles C4'-P-C4' energy: -35.192 flat angles P-C4'-P energy: -33.945 tors. eta vs tors. theta energy: -42.067 Dist. restrs. and SS energy: -124.200 (S_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: 495 Temperature: 1.150000 Total energy: -707.890216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.890216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.690216 (E_RNA) where: Base-Base interactions energy: -392.750 where: short stacking energy: -146.219 Base-Backbone interact. energy: 5.112 local terms energy: -196.051823 where: bonds (distance) C4'-P energy: -39.715 bonds (distance) P-C4' energy: -47.717 flat angles C4'-P-C4' energy: -36.090 flat angles P-C4'-P energy: -29.408 tors. eta vs tors. theta energy: -43.123 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 495 Temperature: 1.200000 Total energy: -706.632264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.632264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.432264 (E_RNA) where: Base-Base interactions energy: -394.495 where: short stacking energy: -145.983 Base-Backbone interact. energy: 5.329 local terms energy: -193.266442 where: bonds (distance) C4'-P energy: -36.602 bonds (distance) P-C4' energy: -47.915 flat angles C4'-P-C4' energy: -34.899 flat angles P-C4'-P energy: -32.516 tors. eta vs tors. theta energy: -41.335 Dist. restrs. and SS energy: -124.200 (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: 9 ===================================== Write number: 495 Temperature: 1.250000 Total energy: -711.194197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.194197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.994197 (E_RNA) where: Base-Base interactions energy: -392.759 where: short stacking energy: -153.212 Base-Backbone interact. energy: 5.136 local terms energy: -199.370805 where: bonds (distance) C4'-P energy: -39.839 bonds (distance) P-C4' energy: -47.943 flat angles C4'-P-C4' energy: -35.607 flat angles P-C4'-P energy: -34.149 tors. eta vs tors. theta energy: -41.832 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 495 Temperature: 1.300000 Total energy: -709.053696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.053696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.853696 (E_RNA) where: Base-Base interactions energy: -392.946 where: short stacking energy: -150.169 Base-Backbone interact. energy: 6.060 local terms energy: -197.967753 where: bonds (distance) C4'-P energy: -39.938 bonds (distance) P-C4' energy: -47.449 flat angles C4'-P-C4' energy: -33.345 flat angles P-C4'-P energy: -34.514 tors. eta vs tors. theta energy: -42.721 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 495 Temperature: 1.350000 Total energy: -696.418155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.418155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.218155 (E_RNA) where: Base-Base interactions energy: -386.118 where: short stacking energy: -147.543 Base-Backbone interact. energy: 5.365 local terms energy: -191.464517 where: bonds (distance) C4'-P energy: -39.255 bonds (distance) P-C4' energy: -44.360 flat angles C4'-P-C4' energy: -34.008 flat angles P-C4'-P energy: -32.519 tors. eta vs tors. theta energy: -41.323 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 496 Temperature: 0.900000 Total energy: -715.768047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.768047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.568047 (E_RNA) where: Base-Base interactions energy: -396.413 where: short stacking energy: -154.163 Base-Backbone interact. energy: 5.367 local terms energy: -200.522079 where: bonds (distance) C4'-P energy: -40.580 bonds (distance) P-C4' energy: -48.182 flat angles C4'-P-C4' energy: -36.855 flat angles P-C4'-P energy: -32.913 tors. eta vs tors. theta energy: -41.991 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 496 Temperature: 0.950000 Total energy: -715.888145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.888145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.688145 (E_RNA) where: Base-Base interactions energy: -394.511 where: short stacking energy: -155.120 Base-Backbone interact. energy: 3.158 local terms energy: -200.334732 where: bonds (distance) C4'-P energy: -39.591 bonds (distance) P-C4' energy: -47.921 flat angles C4'-P-C4' energy: -37.094 flat angles P-C4'-P energy: -32.871 tors. eta vs tors. theta energy: -42.857 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 496 Temperature: 1.000000 Total energy: -706.998987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.998987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.798987 (E_RNA) where: Base-Base interactions energy: -395.216 where: short stacking energy: -145.523 Base-Backbone interact. energy: 6.715 local terms energy: -194.297136 where: bonds (distance) C4'-P energy: -37.649 bonds (distance) P-C4' energy: -47.685 flat angles C4'-P-C4' energy: -35.593 flat angles P-C4'-P energy: -29.086 tors. eta vs tors. theta energy: -44.284 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 496 Temperature: 1.050000 Total energy: -707.107447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.107447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.907447 (E_RNA) where: Base-Base interactions energy: -391.898 where: short stacking energy: -151.755 Base-Backbone interact. energy: 6.595 local terms energy: -197.604289 where: bonds (distance) C4'-P energy: -39.467 bonds (distance) P-C4' energy: -47.918 flat angles C4'-P-C4' energy: -35.505 flat angles P-C4'-P energy: -33.288 tors. eta vs tors. theta energy: -41.426 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 496 Temperature: 1.100000 Total energy: -709.002637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.002637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.802637 (E_RNA) where: Base-Base interactions energy: -395.430 where: short stacking energy: -145.466 Base-Backbone interact. energy: 5.208 local terms energy: -194.580266 where: bonds (distance) C4'-P energy: -38.539 bonds (distance) P-C4' energy: -47.023 flat angles C4'-P-C4' energy: -34.927 flat angles P-C4'-P energy: -32.954 tors. eta vs tors. theta energy: -41.138 Dist. restrs. and SS energy: -124.200 (S_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: 496 Temperature: 1.150000 Total energy: -704.787940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.787940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.587940 (E_RNA) where: Base-Base interactions energy: -388.671 where: short stacking energy: -144.253 Base-Backbone interact. energy: 5.773 local terms energy: -197.690020 where: bonds (distance) C4'-P energy: -38.092 bonds (distance) P-C4' energy: -47.950 flat angles C4'-P-C4' energy: -36.587 flat angles P-C4'-P energy: -34.213 tors. eta vs tors. theta energy: -40.849 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 496 Temperature: 1.200000 Total energy: -699.214980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.214980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.014980 (E_RNA) where: Base-Base interactions energy: -385.923 where: short stacking energy: -143.191 Base-Backbone interact. energy: 5.474 local terms energy: -194.566555 where: bonds (distance) C4'-P energy: -39.947 bonds (distance) P-C4' energy: -47.191 flat angles C4'-P-C4' energy: -33.743 flat angles P-C4'-P energy: -34.123 tors. eta vs tors. theta energy: -39.562 Dist. restrs. and SS energy: -124.200 (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: 1 ===================================== Write number: 496 Temperature: 1.250000 Total energy: -701.693306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.693306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.493306 (E_RNA) where: Base-Base interactions energy: -389.613 where: short stacking energy: -142.484 Base-Backbone interact. energy: 5.659 local terms energy: -193.538768 where: bonds (distance) C4'-P energy: -38.464 bonds (distance) P-C4' energy: -47.921 flat angles C4'-P-C4' energy: -36.837 flat angles P-C4'-P energy: -30.540 tors. eta vs tors. theta energy: -39.776 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 496 Temperature: 1.300000 Total energy: -698.583247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.583247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.383247 (E_RNA) where: Base-Base interactions energy: -384.884 where: short stacking energy: -148.526 Base-Backbone interact. energy: 4.945 local terms energy: -194.444981 where: bonds (distance) C4'-P energy: -38.873 bonds (distance) P-C4' energy: -47.256 flat angles C4'-P-C4' energy: -35.747 flat angles P-C4'-P energy: -31.871 tors. eta vs tors. theta energy: -40.697 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 496 Temperature: 1.350000 Total energy: -699.901545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.901545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.701545 (E_RNA) where: Base-Base interactions energy: -386.388 where: short stacking energy: -140.491 Base-Backbone interact. energy: 5.244 local terms energy: -194.557260 where: bonds (distance) C4'-P energy: -40.588 bonds (distance) P-C4' energy: -47.915 flat angles C4'-P-C4' energy: -34.981 flat angles P-C4'-P energy: -33.087 tors. eta vs tors. theta energy: -37.987 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 497 Temperature: 0.900000 Total energy: -715.157825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.157825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.957825 (E_RNA) where: Base-Base interactions energy: -398.835 where: short stacking energy: -151.558 Base-Backbone interact. energy: 5.246 local terms energy: -197.368187 where: bonds (distance) C4'-P energy: -38.659 bonds (distance) P-C4' energy: -47.474 flat angles C4'-P-C4' energy: -36.731 flat angles P-C4'-P energy: -32.508 tors. eta vs tors. theta energy: -41.996 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 497 Temperature: 0.950000 Total energy: -714.145327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.145327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.945327 (E_RNA) where: Base-Base interactions energy: -396.707 where: short stacking energy: -155.036 Base-Backbone interact. energy: 5.427 local terms energy: -198.665186 where: bonds (distance) C4'-P energy: -39.128 bonds (distance) P-C4' energy: -46.030 flat angles C4'-P-C4' energy: -36.802 flat angles P-C4'-P energy: -33.994 tors. eta vs tors. theta energy: -42.712 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 497 Temperature: 1.000000 Total energy: -714.303639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.303639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.103639 (E_RNA) where: Base-Base interactions energy: -398.014 where: short stacking energy: -153.403 Base-Backbone interact. energy: 5.385 local terms energy: -197.474731 where: bonds (distance) C4'-P energy: -39.114 bonds (distance) P-C4' energy: -47.943 flat angles C4'-P-C4' energy: -35.793 flat angles P-C4'-P energy: -31.900 tors. eta vs tors. theta energy: -42.724 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 497 Temperature: 1.050000 Total energy: -711.095107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.095107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.895107 (E_RNA) where: Base-Base interactions energy: -396.578 where: short stacking energy: -152.260 Base-Backbone interact. energy: 7.135 local terms energy: -197.452121 where: bonds (distance) C4'-P energy: -40.232 bonds (distance) P-C4' energy: -47.474 flat angles C4'-P-C4' energy: -36.419 flat angles P-C4'-P energy: -30.254 tors. eta vs tors. theta energy: -43.074 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 497 Temperature: 1.100000 Total energy: -707.579902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.579902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.379902 (E_RNA) where: Base-Base interactions energy: -394.038 where: short stacking energy: -146.381 Base-Backbone interact. energy: 5.383 local terms energy: -194.725657 where: bonds (distance) C4'-P energy: -37.438 bonds (distance) P-C4' energy: -47.002 flat angles C4'-P-C4' energy: -36.173 flat angles P-C4'-P energy: -31.570 tors. eta vs tors. theta energy: -42.544 Dist. restrs. and SS energy: -124.200 (S_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: 497 Temperature: 1.150000 Total energy: -714.152875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.152875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.952875 (E_RNA) where: Base-Base interactions energy: -398.735 where: short stacking energy: -158.454 Base-Backbone interact. energy: 4.632 local terms energy: -195.849072 where: bonds (distance) C4'-P energy: -38.518 bonds (distance) P-C4' energy: -48.179 flat angles C4'-P-C4' energy: -32.486 flat angles P-C4'-P energy: -33.115 tors. eta vs tors. theta energy: -43.550 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 497 Temperature: 1.200000 Total energy: -707.713478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.713478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.513478 (E_RNA) where: Base-Base interactions energy: -393.411 where: short stacking energy: -147.353 Base-Backbone interact. energy: 5.379 local terms energy: -195.481566 where: bonds (distance) C4'-P energy: -38.108 bonds (distance) P-C4' energy: -47.431 flat angles C4'-P-C4' energy: -35.506 flat angles P-C4'-P energy: -33.291 tors. eta vs tors. theta energy: -41.146 Dist. restrs. and SS energy: -124.200 (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: 3 ===================================== Write number: 497 Temperature: 1.250000 Total energy: -707.412155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.412155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.212155 (E_RNA) where: Base-Base interactions energy: -391.331 where: short stacking energy: -144.473 Base-Backbone interact. energy: 5.326 local terms energy: -197.207979 where: bonds (distance) C4'-P energy: -39.131 bonds (distance) P-C4' energy: -47.002 flat angles C4'-P-C4' energy: -36.755 flat angles P-C4'-P energy: -31.557 tors. eta vs tors. theta energy: -42.763 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 497 Temperature: 1.300000 Total energy: -710.164140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.164140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.964140 (E_RNA) where: Base-Base interactions energy: -395.858 where: short stacking energy: -146.073 Base-Backbone interact. energy: 5.309 local terms energy: -195.415677 where: bonds (distance) C4'-P energy: -39.511 bonds (distance) P-C4' energy: -45.927 flat angles C4'-P-C4' energy: -34.841 flat angles P-C4'-P energy: -33.226 tors. eta vs tors. theta energy: -41.910 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 497 Temperature: 1.350000 Total energy: -696.689977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.689977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.489977 (E_RNA) where: Base-Base interactions energy: -385.727 where: short stacking energy: -134.557 Base-Backbone interact. energy: 5.833 local terms energy: -192.596098 where: bonds (distance) C4'-P energy: -39.209 bonds (distance) P-C4' energy: -47.030 flat angles C4'-P-C4' energy: -35.586 flat angles P-C4'-P energy: -33.733 tors. eta vs tors. theta energy: -37.037 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 498 Temperature: 0.900000 Total energy: -718.398707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.398707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.198707 (E_RNA) where: Base-Base interactions energy: -402.339 where: short stacking energy: -154.534 Base-Backbone interact. energy: 4.987 local terms energy: -196.847217 where: bonds (distance) C4'-P energy: -38.560 bonds (distance) P-C4' energy: -47.400 flat angles C4'-P-C4' energy: -35.446 flat angles P-C4'-P energy: -32.578 tors. eta vs tors. theta energy: -42.864 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 498 Temperature: 0.950000 Total energy: -718.966608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.966608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.766608 (E_RNA) where: Base-Base interactions energy: -398.572 where: short stacking energy: -156.024 Base-Backbone interact. energy: 5.294 local terms energy: -201.488607 where: bonds (distance) C4'-P energy: -40.179 bonds (distance) P-C4' energy: -48.176 flat angles C4'-P-C4' energy: -36.675 flat angles P-C4'-P energy: -33.452 tors. eta vs tors. theta energy: -43.007 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 498 Temperature: 1.000000 Total energy: -714.466862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.466862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.266862 (E_RNA) where: Base-Base interactions energy: -397.995 where: short stacking energy: -155.642 Base-Backbone interact. energy: 5.356 local terms energy: -197.628063 where: bonds (distance) C4'-P energy: -38.588 bonds (distance) P-C4' energy: -46.812 flat angles C4'-P-C4' energy: -37.131 flat angles P-C4'-P energy: -32.371 tors. eta vs tors. theta energy: -42.726 Dist. restrs. and SS energy: -124.200 (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: 7 ===================================== Write number: 498 Temperature: 1.050000 Total energy: -711.420106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.420106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.220106 (E_RNA) where: Base-Base interactions energy: -395.071 where: short stacking energy: -151.322 Base-Backbone interact. energy: 5.295 local terms energy: -197.444063 where: bonds (distance) C4'-P energy: -40.046 bonds (distance) P-C4' energy: -47.241 flat angles C4'-P-C4' energy: -35.438 flat angles P-C4'-P energy: -32.261 tors. eta vs tors. theta energy: -42.458 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 498 Temperature: 1.100000 Total energy: -714.920770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.920770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.720770 (E_RNA) where: Base-Base interactions energy: -397.665 where: short stacking energy: -153.227 Base-Backbone interact. energy: 5.330 local terms energy: -198.385618 where: bonds (distance) C4'-P energy: -39.222 bonds (distance) P-C4' energy: -46.378 flat angles C4'-P-C4' energy: -36.077 flat angles P-C4'-P energy: -33.060 tors. eta vs tors. theta energy: -43.648 Dist. restrs. and SS energy: -124.200 (S_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: 498 Temperature: 1.150000 Total energy: -710.884169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.884169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.684169 (E_RNA) where: Base-Base interactions energy: -398.925 where: short stacking energy: -151.176 Base-Backbone interact. energy: 5.449 local terms energy: -193.208167 where: bonds (distance) C4'-P energy: -38.953 bonds (distance) P-C4' energy: -46.869 flat angles C4'-P-C4' energy: -36.602 flat angles P-C4'-P energy: -27.772 tors. eta vs tors. theta energy: -43.012 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 498 Temperature: 1.200000 Total energy: -709.661160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.661160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.461160 (E_RNA) where: Base-Base interactions energy: -397.776 where: short stacking energy: -153.256 Base-Backbone interact. energy: 5.385 local terms energy: -193.069521 where: bonds (distance) C4'-P energy: -39.537 bonds (distance) P-C4' energy: -46.618 flat angles C4'-P-C4' energy: -33.481 flat angles P-C4'-P energy: -32.010 tors. eta vs tors. theta energy: -41.424 Dist. restrs. and SS energy: -124.200 (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: 498 Temperature: 1.250000 Total energy: -706.111375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.111375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.911375 (E_RNA) where: Base-Base interactions energy: -398.202 where: short stacking energy: -146.538 Base-Backbone interact. energy: 5.298 local terms energy: -189.007249 where: bonds (distance) C4'-P energy: -39.404 bonds (distance) P-C4' energy: -47.918 flat angles C4'-P-C4' energy: -29.529 flat angles P-C4'-P energy: -31.633 tors. eta vs tors. theta energy: -40.524 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 498 Temperature: 1.300000 Total energy: -707.068478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.068478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.868478 (E_RNA) where: Base-Base interactions energy: -394.943 where: short stacking energy: -151.514 Base-Backbone interact. energy: 5.798 local terms energy: -193.723786 where: bonds (distance) C4'-P energy: -39.379 bonds (distance) P-C4' energy: -45.952 flat angles C4'-P-C4' energy: -32.439 flat angles P-C4'-P energy: -33.705 tors. eta vs tors. theta energy: -42.248 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 498 Temperature: 1.350000 Total energy: -711.504773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.504773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.304773 (E_RNA) where: Base-Base interactions energy: -397.532 where: short stacking energy: -151.392 Base-Backbone interact. energy: 5.421 local terms energy: -195.193291 where: bonds (distance) C4'-P energy: -38.154 bonds (distance) P-C4' energy: -47.660 flat angles C4'-P-C4' energy: -32.797 flat angles P-C4'-P energy: -33.733 tors. eta vs tors. theta energy: -42.849 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 499 Temperature: 0.900000 Total energy: -716.644648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.644648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.444648 (E_RNA) where: Base-Base interactions energy: -396.303 where: short stacking energy: -152.413 Base-Backbone interact. energy: 5.343 local terms energy: -201.484730 where: bonds (distance) C4'-P energy: -40.240 bonds (distance) P-C4' energy: -47.943 flat angles C4'-P-C4' energy: -36.890 flat angles P-C4'-P energy: -33.681 tors. eta vs tors. theta energy: -42.730 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 499 Temperature: 0.950000 Total energy: -709.451778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.451778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.251778 (E_RNA) where: Base-Base interactions energy: -395.139 where: short stacking energy: -147.201 Base-Backbone interact. energy: 5.250 local terms energy: -195.362772 where: bonds (distance) C4'-P energy: -40.232 bonds (distance) P-C4' energy: -47.921 flat angles C4'-P-C4' energy: -33.383 flat angles P-C4'-P energy: -32.468 tors. eta vs tors. theta energy: -41.359 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 499 Temperature: 1.000000 Total energy: -714.396266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.396266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.196266 (E_RNA) where: Base-Base interactions energy: -394.933 where: short stacking energy: -155.000 Base-Backbone interact. energy: 4.182 local terms energy: -199.445235 where: bonds (distance) C4'-P energy: -39.156 bonds (distance) P-C4' energy: -47.946 flat angles C4'-P-C4' energy: -35.102 flat angles P-C4'-P energy: -34.077 tors. eta vs tors. theta energy: -43.164 Dist. restrs. and SS energy: -124.200 (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: 9 ===================================== Write number: 499 Temperature: 1.050000 Total energy: -712.956731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.956731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.756731 (E_RNA) where: Base-Base interactions energy: -397.904 where: short stacking energy: -145.581 Base-Backbone interact. energy: 5.102 local terms energy: -195.954629 where: bonds (distance) C4'-P energy: -37.008 bonds (distance) P-C4' energy: -47.689 flat angles C4'-P-C4' energy: -36.626 flat angles P-C4'-P energy: -32.998 tors. eta vs tors. theta energy: -41.634 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 499 Temperature: 1.100000 Total energy: -709.971204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.971204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.771204 (E_RNA) where: Base-Base interactions energy: -394.811 where: short stacking energy: -153.331 Base-Backbone interact. energy: 5.217 local terms energy: -196.177076 where: bonds (distance) C4'-P energy: -40.464 bonds (distance) P-C4' energy: -47.710 flat angles C4'-P-C4' energy: -35.419 flat angles P-C4'-P energy: -30.645 tors. eta vs tors. theta energy: -41.939 Dist. restrs. and SS energy: -124.200 (S_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: 499 Temperature: 1.150000 Total energy: -713.580928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.580928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.380928 (E_RNA) where: Base-Base interactions energy: -397.492 where: short stacking energy: -154.361 Base-Backbone interact. energy: 5.323 local terms energy: -197.211710 where: bonds (distance) C4'-P energy: -39.947 bonds (distance) P-C4' energy: -47.235 flat angles C4'-P-C4' energy: -33.725 flat angles P-C4'-P energy: -33.634 tors. eta vs tors. theta energy: -42.671 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 499 Temperature: 1.200000 Total energy: -707.362270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.362270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.162270 (E_RNA) where: Base-Base interactions energy: -393.332 where: short stacking energy: -153.729 Base-Backbone interact. energy: 5.317 local terms energy: -195.147121 where: bonds (distance) C4'-P energy: -37.379 bonds (distance) P-C4' energy: -47.449 flat angles C4'-P-C4' energy: -35.653 flat angles P-C4'-P energy: -32.348 tors. eta vs tors. theta energy: -42.318 Dist. restrs. and SS energy: -124.200 (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: 1 ===================================== Write number: 499 Temperature: 1.250000 Total energy: -709.389286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.389286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.189286 (E_RNA) where: Base-Base interactions energy: -394.062 where: short stacking energy: -147.481 Base-Backbone interact. energy: 5.362 local terms energy: -196.489353 where: bonds (distance) C4'-P energy: -40.224 bonds (distance) P-C4' energy: -47.023 flat angles C4'-P-C4' energy: -35.304 flat angles P-C4'-P energy: -33.287 tors. eta vs tors. theta energy: -40.651 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 499 Temperature: 1.300000 Total energy: -705.286885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.286885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.086885 (E_RNA) where: Base-Base interactions energy: -388.520 where: short stacking energy: -149.620 Base-Backbone interact. energy: 5.022 local terms energy: -197.588988 where: bonds (distance) C4'-P energy: -39.379 bonds (distance) P-C4' energy: -47.915 flat angles C4'-P-C4' energy: -35.743 flat angles P-C4'-P energy: -32.613 tors. eta vs tors. theta energy: -41.940 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 499 Temperature: 1.350000 Total energy: -703.424205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.424205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.224205 (E_RNA) where: Base-Base interactions energy: -389.805 where: short stacking energy: -149.833 Base-Backbone interact. energy: 5.397 local terms energy: -194.816078 where: bonds (distance) C4'-P energy: -36.936 bonds (distance) P-C4' energy: -48.176 flat angles C4'-P-C4' energy: -35.134 flat angles P-C4'-P energy: -33.551 tors. eta vs tors. theta energy: -41.019 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 500 Temperature: 0.900000 Total energy: -722.204998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.204998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.004998 (E_RNA) where: Base-Base interactions energy: -408.650 where: short stacking energy: -149.891 Base-Backbone interact. energy: 5.258 local terms energy: -194.612253 where: bonds (distance) C4'-P energy: -39.938 bonds (distance) P-C4' energy: -46.769 flat angles C4'-P-C4' energy: -35.349 flat angles P-C4'-P energy: -30.001 tors. eta vs tors. theta energy: -42.555 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 500 Temperature: 0.950000 Total energy: -714.437569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.437569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.237569 (E_RNA) where: Base-Base interactions energy: -395.721 where: short stacking energy: -153.434 Base-Backbone interact. energy: 5.334 local terms energy: -199.850531 where: bonds (distance) C4'-P energy: -39.938 bonds (distance) P-C4' energy: -47.921 flat angles C4'-P-C4' energy: -35.622 flat angles P-C4'-P energy: -33.705 tors. eta vs tors. theta energy: -42.664 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 500 Temperature: 1.000000 Total energy: -708.582300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.582300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.382300 (E_RNA) where: Base-Base interactions energy: -392.231 where: short stacking energy: -140.062 Base-Backbone interact. energy: 5.167 local terms energy: -197.318671 where: bonds (distance) C4'-P energy: -40.224 bonds (distance) P-C4' energy: -48.172 flat angles C4'-P-C4' energy: -35.543 flat angles P-C4'-P energy: -33.954 tors. eta vs tors. theta energy: -39.425 Dist. restrs. and SS energy: -124.200 (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: 6 ===================================== Write number: 500 Temperature: 1.050000 Total energy: -710.486975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.486975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.286975 (E_RNA) where: Base-Base interactions energy: -396.038 where: short stacking energy: -154.576 Base-Backbone interact. energy: 5.433 local terms energy: -195.681264 where: bonds (distance) C4'-P energy: -39.877 bonds (distance) P-C4' energy: -47.939 flat angles C4'-P-C4' energy: -33.818 flat angles P-C4'-P energy: -30.518 tors. eta vs tors. theta energy: -43.529 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 500 Temperature: 1.100000 Total energy: -712.641965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.641965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.441965 (E_RNA) where: Base-Base interactions energy: -397.924 where: short stacking energy: -155.502 Base-Backbone interact. energy: 5.163 local terms energy: -195.681138 where: bonds (distance) C4'-P energy: -38.118 bonds (distance) P-C4' energy: -45.952 flat angles C4'-P-C4' energy: -35.423 flat angles P-C4'-P energy: -33.462 tors. eta vs tors. theta energy: -42.726 Dist. restrs. and SS energy: -124.200 (S_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: 500 Temperature: 1.150000 Total energy: -708.533089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.533089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.333089 (E_RNA) where: Base-Base interactions energy: -396.868 where: short stacking energy: -149.974 Base-Backbone interact. energy: 5.340 local terms energy: -192.805464 where: bonds (distance) C4'-P energy: -39.839 bonds (distance) P-C4' energy: -47.002 flat angles C4'-P-C4' energy: -31.708 flat angles P-C4'-P energy: -32.882 tors. eta vs tors. theta energy: -41.375 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 500 Temperature: 1.200000 Total energy: -707.381986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.381986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.181986 (E_RNA) where: Base-Base interactions energy: -395.790 where: short stacking energy: -145.155 Base-Backbone interact. energy: 5.436 local terms energy: -192.827809 where: bonds (distance) C4'-P energy: -39.263 bonds (distance) P-C4' energy: -45.211 flat angles C4'-P-C4' energy: -34.734 flat angles P-C4'-P energy: -33.903 tors. eta vs tors. theta energy: -39.717 Dist. restrs. and SS energy: -124.200 (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: 5 ===================================== Write number: 500 Temperature: 1.250000 Total energy: -707.560577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.560577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.360577 (E_RNA) where: Base-Base interactions energy: -393.059 where: short stacking energy: -141.703 Base-Backbone interact. energy: 5.195 local terms energy: -195.496916 where: bonds (distance) C4'-P energy: -39.085 bonds (distance) P-C4' energy: -45.688 flat angles C4'-P-C4' energy: -34.278 flat angles P-C4'-P energy: -33.435 tors. eta vs tors. theta energy: -43.011 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 500 Temperature: 1.300000 Total energy: -706.176619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.176619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.976619 (E_RNA) where: Base-Base interactions energy: -389.897 where: short stacking energy: -147.382 Base-Backbone interact. energy: 5.293 local terms energy: -197.373060 where: bonds (distance) C4'-P energy: -39.735 bonds (distance) P-C4' energy: -47.139 flat angles C4'-P-C4' energy: -34.840 flat angles P-C4'-P energy: -33.814 tors. eta vs tors. theta energy: -41.845 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 500 Temperature: 1.350000 Total energy: -705.152703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.152703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.952703 (E_RNA) where: Base-Base interactions energy: -391.943 where: short stacking energy: -150.122 Base-Backbone interact. energy: 3.377 local terms energy: -192.387226 where: bonds (distance) C4'-P energy: -37.408 bonds (distance) P-C4' energy: -46.382 flat angles C4'-P-C4' energy: -35.936 flat angles P-C4'-P energy: -30.028 tors. eta vs tors. theta energy: -42.633 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 501 Temperature: 0.900000 Total energy: -724.153928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.153928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.953928 (E_RNA) where: Base-Base interactions energy: -408.534 where: short stacking energy: -148.142 Base-Backbone interact. energy: 5.198 local terms energy: -196.617859 where: bonds (distance) C4'-P energy: -39.868 bonds (distance) P-C4' energy: -47.943 flat angles C4'-P-C4' energy: -35.931 flat angles P-C4'-P energy: -31.117 tors. eta vs tors. theta energy: -41.759 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 501 Temperature: 0.950000 Total energy: -718.360886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.360886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.160886 (E_RNA) where: Base-Base interactions energy: -397.107 where: short stacking energy: -153.587 Base-Backbone interact. energy: 2.717 local terms energy: -199.771413 where: bonds (distance) C4'-P energy: -40.572 bonds (distance) P-C4' energy: -47.682 flat angles C4'-P-C4' energy: -35.826 flat angles P-C4'-P energy: -33.146 tors. eta vs tors. theta energy: -42.546 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 501 Temperature: 1.000000 Total energy: -712.951330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.951330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.751330 (E_RNA) where: Base-Base interactions energy: -400.710 where: short stacking energy: -152.075 Base-Backbone interact. energy: 5.358 local terms energy: -193.398887 where: bonds (distance) C4'-P energy: -37.525 bonds (distance) P-C4' energy: -46.614 flat angles C4'-P-C4' energy: -34.391 flat angles P-C4'-P energy: -31.664 tors. eta vs tors. theta energy: -43.204 Dist. restrs. and SS energy: -124.200 (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: 3 ===================================== Write number: 501 Temperature: 1.050000 Total energy: -715.181531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.181531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.981531 (E_RNA) where: Base-Base interactions energy: -398.016 where: short stacking energy: -156.960 Base-Backbone interact. energy: 5.125 local terms energy: -198.090616 where: bonds (distance) C4'-P energy: -37.082 bonds (distance) P-C4' energy: -47.921 flat angles C4'-P-C4' energy: -35.634 flat angles P-C4'-P energy: -34.618 tors. eta vs tors. theta energy: -42.835 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 501 Temperature: 1.100000 Total energy: -709.075835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.075835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.875835 (E_RNA) where: Base-Base interactions energy: -392.929 where: short stacking energy: -146.931 Base-Backbone interact. energy: 4.968 local terms energy: -196.915578 where: bonds (distance) C4'-P energy: -40.170 bonds (distance) P-C4' energy: -46.934 flat angles C4'-P-C4' energy: -35.917 flat angles P-C4'-P energy: -32.972 tors. eta vs tors. theta energy: -40.922 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 501 Temperature: 1.150000 Total energy: -710.841757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.841757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.641757 (E_RNA) where: Base-Base interactions energy: -393.638 where: short stacking energy: -152.948 Base-Backbone interact. energy: 4.497 local terms energy: -197.500310 where: bonds (distance) C4'-P energy: -39.147 bonds (distance) P-C4' energy: -46.122 flat angles C4'-P-C4' energy: -36.870 flat angles P-C4'-P energy: -32.618 tors. eta vs tors. theta energy: -42.743 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 501 Temperature: 1.200000 Total energy: -706.153795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.153795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.953795 (E_RNA) where: Base-Base interactions energy: -386.940 where: short stacking energy: -146.684 Base-Backbone interact. energy: 5.322 local terms energy: -200.336084 where: bonds (distance) C4'-P energy: -40.046 bonds (distance) P-C4' energy: -47.259 flat angles C4'-P-C4' energy: -37.075 flat angles P-C4'-P energy: -34.334 tors. eta vs tors. theta energy: -41.622 Dist. restrs. and SS energy: -124.200 (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: 4 ===================================== Write number: 501 Temperature: 1.250000 Total energy: -712.861072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.861072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.661072 (E_RNA) where: Base-Base interactions energy: -397.043 where: short stacking energy: -153.191 Base-Backbone interact. energy: 5.297 local terms energy: -196.914978 where: bonds (distance) C4'-P energy: -38.883 bonds (distance) P-C4' energy: -47.216 flat angles C4'-P-C4' energy: -35.970 flat angles P-C4'-P energy: -32.564 tors. eta vs tors. theta energy: -42.282 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 501 Temperature: 1.300000 Total energy: -709.119145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.119145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.919145 (E_RNA) where: Base-Base interactions energy: -394.396 where: short stacking energy: -151.099 Base-Backbone interact. energy: 5.447 local terms energy: -195.970103 where: bonds (distance) C4'-P energy: -37.869 bonds (distance) P-C4' energy: -46.872 flat angles C4'-P-C4' energy: -36.174 flat angles P-C4'-P energy: -33.213 tors. eta vs tors. theta energy: -41.842 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 501 Temperature: 1.350000 Total energy: -698.731634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.731634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.531634 (E_RNA) where: Base-Base interactions energy: -385.048 where: short stacking energy: -138.869 Base-Backbone interact. energy: 5.349 local terms energy: -194.832023 where: bonds (distance) C4'-P energy: -39.040 bonds (distance) P-C4' energy: -45.505 flat angles C4'-P-C4' energy: -35.438 flat angles P-C4'-P energy: -34.894 tors. eta vs tors. theta energy: -39.956 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) replica 2 ended at temp. level: 1, temp: 0.900000 for this replica: moves confirmed at first: 5297624 moves confirmed later: 6134293 all moves confirmed: 11431917 percent of confirmed moves: 1.428990 current total energy: -710.328747 recalc. total energy: -710.328747 replica 9 ended at temp. level: 2, temp: 0.950000 for this replica: moves confirmed at first: 5699764 moves confirmed later: 6674299 all moves confirmed: 12374063 percent of confirmed moves: 1.546758 current total energy: -697.868468 recalc. total energy: -697.868468 replica 10 ended at temp. level: 3, temp: 1.000000 for this replica: moves confirmed at first: 5629705 moves confirmed later: 6580309 all moves confirmed: 12210014 percent of confirmed moves: 1.526252 current total energy: -709.308753 recalc. total energy: -709.308753 replica 3 ended at temp. level: 4, temp: 1.050000 for this replica: moves confirmed at first: 5584516 moves confirmed later: 6542106 all moves confirmed: 12126622 percent of confirmed moves: 1.515828 current total energy: -705.098390 recalc. total energy: -705.098390 replica 1 ended at temp. level: 5, temp: 1.100000 for this replica: moves confirmed at first: 5376502 moves confirmed later: 6242670 all moves confirmed: 11619172 percent of confirmed moves: 1.452397 current total energy: -678.420094 recalc. total energy: -678.420094 replica 6 ended at temp. level: 6, temp: 1.150000 for this replica: moves confirmed at first: 5636938 moves confirmed later: 6588688 all moves confirmed: 12225626 percent of confirmed moves: 1.528203 current total energy: -685.721065 recalc. total energy: -685.721065 replica 4 ended at temp. level: 7, temp: 1.200000 for this replica: moves confirmed at first: 5817278 moves confirmed later: 6809629 all moves confirmed: 12626907 percent of confirmed moves: 1.578363 current total energy: -663.771538 recalc. total energy: -663.771538 replica 7 ended at temp. level: 8, temp: 1.250000 for this replica: moves confirmed at first: 5479319 moves confirmed later: 6391216 all moves confirmed: 11870535 percent of confirmed moves: 1.483817 current total energy: -682.463092 recalc. total energy: -682.463092 replica 8 ended at temp. level: 9, temp: 1.300000 for this replica: moves confirmed at first: 5633727 moves confirmed later: 6583068 all moves confirmed: 12216795 percent of confirmed moves: 1.527099 current total energy: -676.945042 recalc. total energy: -676.945042 replica 5 ended at temp. level: 10, temp: 1.350000 for this replica: moves confirmed at first: 5751375 moves confirmed later: 6730925 all moves confirmed: 12482300 percent of confirmed moves: 1.560288 current total energy: -671.233489 recalc. total energy: -671.233489 out arg RESULTS//1/Theta5_modeRNA_sim_l-26552120_01 Time of doing 8000000 iterations: 771.736 seconds