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-3bd19112/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 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-3bd19112/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 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-3bd19112/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 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-3bd19112/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 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-3bd19112/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 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-3bd19112/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 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-3bd19112/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 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-3bd19112/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 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-3bd19112/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 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-3bd19112/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 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: -457.577296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.577296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.577296 (E_RNA) where: Base-Base interactions energy: -400.903 where: short stacking energy: -160.651 Base-Backbone interact. energy: 5.659 local terms energy: -62.332708 where: bonds (distance) C4'-P energy: -36.635 bonds (distance) P-C4' energy: 74.481 flat angles C4'-P-C4' energy: -31.415 flat angles P-C4'-P energy: -27.448 tors. eta vs tors. theta energy: -41.317 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 1 Temperature: 0.950000 Total energy: -457.577296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.577296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.577296 (E_RNA) where: Base-Base interactions energy: -400.903 where: short stacking energy: -160.651 Base-Backbone interact. energy: 5.659 local terms energy: -62.332708 where: bonds (distance) C4'-P energy: -36.635 bonds (distance) P-C4' energy: 74.481 flat angles C4'-P-C4' energy: -31.415 flat angles P-C4'-P energy: -27.448 tors. eta vs tors. theta energy: -41.317 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 1 Temperature: 1.000000 Total energy: -457.577296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.577296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.577296 (E_RNA) where: Base-Base interactions energy: -400.903 where: short stacking energy: -160.651 Base-Backbone interact. energy: 5.659 local terms energy: -62.332708 where: bonds (distance) C4'-P energy: -36.635 bonds (distance) P-C4' energy: 74.481 flat angles C4'-P-C4' energy: -31.415 flat angles P-C4'-P energy: -27.448 tors. eta vs tors. theta energy: -41.317 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 1 Temperature: 1.050000 Total energy: -457.577296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.577296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.577296 (E_RNA) where: Base-Base interactions energy: -400.903 where: short stacking energy: -160.651 Base-Backbone interact. energy: 5.659 local terms energy: -62.332708 where: bonds (distance) C4'-P energy: -36.635 bonds (distance) P-C4' energy: 74.481 flat angles C4'-P-C4' energy: -31.415 flat angles P-C4'-P energy: -27.448 tors. eta vs tors. theta energy: -41.317 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 1 Temperature: 1.100000 Total energy: -457.577296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.577296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.577296 (E_RNA) where: Base-Base interactions energy: -400.903 where: short stacking energy: -160.651 Base-Backbone interact. energy: 5.659 local terms energy: -62.332708 where: bonds (distance) C4'-P energy: -36.635 bonds (distance) P-C4' energy: 74.481 flat angles C4'-P-C4' energy: -31.415 flat angles P-C4'-P energy: -27.448 tors. eta vs tors. theta energy: -41.317 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 1 Temperature: 1.150000 Total energy: -457.577296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.577296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.577296 (E_RNA) where: Base-Base interactions energy: -400.903 where: short stacking energy: -160.651 Base-Backbone interact. energy: 5.659 local terms energy: -62.332708 where: bonds (distance) C4'-P energy: -36.635 bonds (distance) P-C4' energy: 74.481 flat angles C4'-P-C4' energy: -31.415 flat angles P-C4'-P energy: -27.448 tors. eta vs tors. theta energy: -41.317 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 1 Temperature: 1.200000 Total energy: -457.577296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.577296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.577296 (E_RNA) where: Base-Base interactions energy: -400.903 where: short stacking energy: -160.651 Base-Backbone interact. energy: 5.659 local terms energy: -62.332708 where: bonds (distance) C4'-P energy: -36.635 bonds (distance) P-C4' energy: 74.481 flat angles C4'-P-C4' energy: -31.415 flat angles P-C4'-P energy: -27.448 tors. eta vs tors. theta energy: -41.317 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. 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: -457.577296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.577296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.577296 (E_RNA) where: Base-Base interactions energy: -400.903 where: short stacking energy: -160.651 Base-Backbone interact. energy: 5.659 local terms energy: -62.332708 where: bonds (distance) C4'-P energy: -36.635 bonds (distance) P-C4' energy: 74.481 flat angles C4'-P-C4' energy: -31.415 flat angles P-C4'-P energy: -27.448 tors. eta vs tors. theta energy: -41.317 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 1 Temperature: 1.300000 Total energy: -457.577296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.577296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.577296 (E_RNA) where: Base-Base interactions energy: -400.903 where: short stacking energy: -160.651 Base-Backbone interact. energy: 5.659 local terms energy: -62.332708 where: bonds (distance) C4'-P energy: -36.635 bonds (distance) P-C4' energy: 74.481 flat angles C4'-P-C4' energy: -31.415 flat angles P-C4'-P energy: -27.448 tors. eta vs tors. theta energy: -41.317 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 1 Temperature: 1.350000 Total energy: -457.577296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.577296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.577296 (E_RNA) where: Base-Base interactions energy: -400.903 where: short stacking energy: -160.651 Base-Backbone interact. energy: 5.659 local terms energy: -62.332708 where: bonds (distance) C4'-P energy: -36.635 bonds (distance) P-C4' energy: 74.481 flat angles C4'-P-C4' energy: -31.415 flat angles P-C4'-P energy: -27.448 tors. eta vs tors. theta energy: -41.317 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 2 Temperature: 0.900000 Total energy: -556.753247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.753247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.753247 (E_RNA) where: Base-Base interactions energy: -395.069 where: short stacking energy: -155.191 Base-Backbone interact. energy: 1.272 local terms energy: -162.956967 where: bonds (distance) C4'-P energy: -39.397 bonds (distance) P-C4' energy: -15.414 flat angles C4'-P-C4' energy: -35.726 flat angles P-C4'-P energy: -28.700 tors. eta vs tors. theta energy: -43.721 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 2 Temperature: 0.950000 Total energy: -555.639037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.639037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.639037 (E_RNA) where: Base-Base interactions energy: -398.796 where: short stacking energy: -153.986 Base-Backbone interact. energy: 1.452 local terms energy: -158.295357 where: bonds (distance) C4'-P energy: -37.301 bonds (distance) P-C4' energy: -14.184 flat angles C4'-P-C4' energy: -36.001 flat angles P-C4'-P energy: -26.827 tors. eta vs tors. theta energy: -43.982 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 2 Temperature: 1.000000 Total energy: -559.123081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.123081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.123081 (E_RNA) where: Base-Base interactions energy: -394.484 where: short stacking energy: -156.557 Base-Backbone interact. energy: 0.268 local terms energy: -164.907297 where: bonds (distance) C4'-P energy: -39.181 bonds (distance) P-C4' energy: -14.346 flat angles C4'-P-C4' energy: -35.774 flat angles P-C4'-P energy: -28.633 tors. eta vs tors. theta energy: -46.972 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 2 Temperature: 1.050000 Total energy: -555.113217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.113217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.113217 (E_RNA) where: Base-Base interactions energy: -392.019 where: short stacking energy: -155.052 Base-Backbone interact. energy: 1.453 local terms energy: -164.547187 where: bonds (distance) C4'-P energy: -39.371 bonds (distance) P-C4' energy: -15.421 flat angles C4'-P-C4' energy: -36.642 flat angles P-C4'-P energy: -29.140 tors. eta vs tors. theta energy: -43.973 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 2 Temperature: 1.100000 Total energy: -552.835444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.835444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.835444 (E_RNA) where: Base-Base interactions energy: -396.269 where: short stacking energy: -151.873 Base-Backbone interact. energy: 1.378 local terms energy: -157.944647 where: bonds (distance) C4'-P energy: -38.262 bonds (distance) P-C4' energy: -15.163 flat angles C4'-P-C4' energy: -36.220 flat angles P-C4'-P energy: -26.386 tors. eta vs tors. theta energy: -41.914 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 2 Temperature: 1.150000 Total energy: -551.190449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.190449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.190449 (E_RNA) where: Base-Base interactions energy: -390.540 where: short stacking energy: -152.324 Base-Backbone interact. energy: 1.441 local terms energy: -162.090771 where: bonds (distance) C4'-P energy: -38.622 bonds (distance) P-C4' energy: -15.156 flat angles C4'-P-C4' energy: -34.405 flat angles P-C4'-P energy: -29.328 tors. eta vs tors. theta energy: -44.579 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 2 Temperature: 1.200000 Total energy: -554.017500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.017500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.017500 (E_RNA) where: Base-Base interactions energy: -395.624 where: short stacking energy: -154.586 Base-Backbone interact. energy: 1.311 local terms energy: -159.704013 where: bonds (distance) C4'-P energy: -39.475 bonds (distance) P-C4' energy: -14.188 flat angles C4'-P-C4' energy: -33.650 flat angles P-C4'-P energy: -28.255 tors. eta vs tors. theta energy: -44.136 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. 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: -550.435823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.435823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.435823 (E_RNA) where: Base-Base interactions energy: -391.622 where: short stacking energy: -147.587 Base-Backbone interact. energy: 1.443 local terms energy: -160.256505 where: bonds (distance) C4'-P energy: -39.467 bonds (distance) P-C4' energy: -14.617 flat angles C4'-P-C4' energy: -35.392 flat angles P-C4'-P energy: -27.205 tors. eta vs tors. theta energy: -43.575 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 2 Temperature: 1.300000 Total energy: -547.435622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.435622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.435622 (E_RNA) where: Base-Base interactions energy: -387.015 where: short stacking energy: -149.616 Base-Backbone interact. energy: 1.380 local terms energy: -161.800582 where: bonds (distance) C4'-P energy: -38.710 bonds (distance) P-C4' energy: -15.653 flat angles C4'-P-C4' energy: -35.862 flat angles P-C4'-P energy: -27.792 tors. eta vs tors. theta energy: -43.783 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 2 Temperature: 1.350000 Total energy: -542.387624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.387624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.387624 (E_RNA) where: Base-Base interactions energy: -389.717 where: short stacking energy: -148.268 Base-Backbone interact. energy: 1.280 local terms energy: -153.950546 where: bonds (distance) C4'-P energy: -37.915 bonds (distance) P-C4' energy: -10.337 flat angles C4'-P-C4' energy: -35.973 flat angles P-C4'-P energy: -27.430 tors. eta vs tors. theta energy: -42.295 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 3 Temperature: 0.900000 Total energy: -550.850935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.850935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.850935 (E_RNA) where: Base-Base interactions energy: -394.563 where: short stacking energy: -151.232 Base-Backbone interact. energy: 1.191 local terms energy: -157.479823 where: bonds (distance) C4'-P energy: -38.721 bonds (distance) P-C4' energy: -14.642 flat angles C4'-P-C4' energy: -35.757 flat angles P-C4'-P energy: -28.178 tors. eta vs tors. theta energy: -40.182 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 3 Temperature: 0.950000 Total energy: -557.006616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.006616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.006616 (E_RNA) where: Base-Base interactions energy: -396.926 where: short stacking energy: -152.680 Base-Backbone interact. energy: 1.456 local terms energy: -161.536220 where: bonds (distance) C4'-P energy: -39.583 bonds (distance) P-C4' energy: -14.712 flat angles C4'-P-C4' energy: -33.692 flat angles P-C4'-P energy: -27.638 tors. eta vs tors. theta energy: -45.911 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 3 Temperature: 1.000000 Total energy: -549.704653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.704653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.704653 (E_RNA) where: Base-Base interactions energy: -396.960 where: short stacking energy: -148.673 Base-Backbone interact. energy: 1.328 local terms energy: -154.073249 where: bonds (distance) C4'-P energy: -37.761 bonds (distance) P-C4' energy: -15.660 flat angles C4'-P-C4' energy: -34.098 flat angles P-C4'-P energy: -26.645 tors. eta vs tors. theta energy: -39.909 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 3 Temperature: 1.050000 Total energy: -556.224279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.224279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.224279 (E_RNA) where: Base-Base interactions energy: -401.818 where: short stacking energy: -145.859 Base-Backbone interact. energy: 1.347 local terms energy: -155.753801 where: bonds (distance) C4'-P energy: -39.876 bonds (distance) P-C4' energy: -14.473 flat angles C4'-P-C4' energy: -32.619 flat angles P-C4'-P energy: -27.465 tors. eta vs tors. theta energy: -41.322 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 3 Temperature: 1.100000 Total energy: -553.578654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.578654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.578654 (E_RNA) where: Base-Base interactions energy: -396.076 where: short stacking energy: -140.733 Base-Backbone interact. energy: 1.163 local terms energy: -158.665143 where: bonds (distance) C4'-P energy: -38.622 bonds (distance) P-C4' energy: -15.188 flat angles C4'-P-C4' energy: -35.931 flat angles P-C4'-P energy: -28.623 tors. eta vs tors. theta energy: -40.302 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 3 Temperature: 1.150000 Total energy: -551.530639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.530639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.530639 (E_RNA) where: Base-Base interactions energy: -392.770 where: short stacking energy: -153.951 Base-Backbone interact. energy: 1.533 local terms energy: -160.293778 where: bonds (distance) C4'-P energy: -38.366 bonds (distance) P-C4' energy: -14.706 flat angles C4'-P-C4' energy: -34.916 flat angles P-C4'-P energy: -27.923 tors. eta vs tors. theta energy: -44.383 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 3 Temperature: 1.200000 Total energy: -548.974915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.974915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.974915 (E_RNA) where: Base-Base interactions energy: -387.509 where: short stacking energy: -152.599 Base-Backbone interact. energy: 0.978 local terms energy: -162.443616 where: bonds (distance) C4'-P energy: -37.372 bonds (distance) P-C4' energy: -14.734 flat angles C4'-P-C4' energy: -34.771 flat angles P-C4'-P energy: -29.026 tors. eta vs tors. theta energy: -46.541 Dist. restrs. and SS energy: 0.000 (S_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: -550.975072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.975072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.975072 (E_RNA) where: Base-Base interactions energy: -392.886 where: short stacking energy: -155.256 Base-Backbone interact. energy: 1.453 local terms energy: -159.542052 where: bonds (distance) C4'-P energy: -38.436 bonds (distance) P-C4' energy: -14.712 flat angles C4'-P-C4' energy: -36.290 flat angles P-C4'-P energy: -25.973 tors. eta vs tors. theta energy: -44.130 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 3 Temperature: 1.300000 Total energy: -549.320307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.320307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.320307 (E_RNA) where: Base-Base interactions energy: -394.124 where: short stacking energy: -144.653 Base-Backbone interact. energy: 1.269 local terms energy: -156.465068 where: bonds (distance) C4'-P energy: -37.674 bonds (distance) P-C4' energy: -14.092 flat angles C4'-P-C4' energy: -35.080 flat angles P-C4'-P energy: -26.924 tors. eta vs tors. theta energy: -42.696 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 3 Temperature: 1.350000 Total energy: -549.011265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.011265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.011265 (E_RNA) where: Base-Base interactions energy: -388.442 where: short stacking energy: -149.443 Base-Backbone interact. energy: 0.686 local terms energy: -161.254560 where: bonds (distance) C4'-P energy: -39.475 bonds (distance) P-C4' energy: -14.719 flat angles C4'-P-C4' energy: -35.874 flat angles P-C4'-P energy: -28.478 tors. eta vs tors. theta energy: -42.708 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 4 Temperature: 0.900000 Total energy: -562.190319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.190319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.190319 (E_RNA) where: Base-Base interactions energy: -402.508 where: short stacking energy: -155.737 Base-Backbone interact. energy: 0.897 local terms energy: -160.579912 where: bonds (distance) C4'-P energy: -37.335 bonds (distance) P-C4' energy: -14.902 flat angles C4'-P-C4' energy: -35.827 flat angles P-C4'-P energy: -29.720 tors. eta vs tors. theta energy: -42.796 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 4 Temperature: 0.950000 Total energy: -556.740947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.740947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.740947 (E_RNA) where: Base-Base interactions energy: -397.858 where: short stacking energy: -156.409 Base-Backbone interact. energy: 2.106 local terms energy: -160.989392 where: bonds (distance) C4'-P energy: -38.387 bonds (distance) P-C4' energy: -13.628 flat angles C4'-P-C4' energy: -36.501 flat angles P-C4'-P energy: -27.548 tors. eta vs tors. theta energy: -44.925 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 4 Temperature: 1.000000 Total energy: -556.895624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.895624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.895624 (E_RNA) where: Base-Base interactions energy: -400.445 where: short stacking energy: -144.727 Base-Backbone interact. energy: 1.252 local terms energy: -157.702920 where: bonds (distance) C4'-P energy: -38.374 bonds (distance) P-C4' energy: -14.967 flat angles C4'-P-C4' energy: -35.120 flat angles P-C4'-P energy: -28.864 tors. eta vs tors. theta energy: -40.378 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 4 Temperature: 1.050000 Total energy: -553.896320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.896320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.896320 (E_RNA) where: Base-Base interactions energy: -391.384 where: short stacking energy: -151.801 Base-Backbone interact. energy: 0.877 local terms energy: -163.389598 where: bonds (distance) C4'-P energy: -39.785 bonds (distance) P-C4' energy: -14.356 flat angles C4'-P-C4' energy: -35.790 flat angles P-C4'-P energy: -29.876 tors. eta vs tors. theta energy: -43.583 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 4 Temperature: 1.100000 Total energy: -545.114282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.114282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.114282 (E_RNA) where: Base-Base interactions energy: -392.168 where: short stacking energy: -147.389 Base-Backbone interact. energy: 1.085 local terms energy: -154.031465 where: bonds (distance) C4'-P energy: -38.188 bonds (distance) P-C4' energy: -13.581 flat angles C4'-P-C4' energy: -35.848 flat angles P-C4'-P energy: -25.055 tors. eta vs tors. theta energy: -41.359 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 4 Temperature: 1.150000 Total energy: -557.544980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.544980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.544980 (E_RNA) where: Base-Base interactions energy: -399.748 where: short stacking energy: -146.210 Base-Backbone interact. energy: 0.232 local terms energy: -158.028584 where: bonds (distance) C4'-P energy: -38.916 bonds (distance) P-C4' energy: -14.715 flat angles C4'-P-C4' energy: -34.880 flat angles P-C4'-P energy: -28.486 tors. eta vs tors. theta energy: -41.032 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 4 Temperature: 1.200000 Total energy: -555.042414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.042414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.042414 (E_RNA) where: Base-Base interactions energy: -402.022 where: short stacking energy: -150.074 Base-Backbone interact. energy: 1.328 local terms energy: -154.348746 where: bonds (distance) C4'-P energy: -38.200 bonds (distance) P-C4' energy: -15.417 flat angles C4'-P-C4' energy: -31.956 flat angles P-C4'-P energy: -29.082 tors. eta vs tors. theta energy: -39.693 Dist. restrs. and SS energy: 0.000 (S_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: -550.440410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.440410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.440410 (E_RNA) where: Base-Base interactions energy: -394.385 where: short stacking energy: -152.545 Base-Backbone interact. energy: 1.457 local terms energy: -157.512427 where: bonds (distance) C4'-P energy: -39.255 bonds (distance) P-C4' energy: -15.417 flat angles C4'-P-C4' energy: -32.396 flat angles P-C4'-P energy: -26.482 tors. eta vs tors. theta energy: -43.962 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 4 Temperature: 1.300000 Total energy: -549.115020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.115020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.115020 (E_RNA) where: Base-Base interactions energy: -388.923 where: short stacking energy: -149.301 Base-Backbone interact. energy: 1.455 local terms energy: -161.646813 where: bonds (distance) C4'-P energy: -39.868 bonds (distance) P-C4' energy: -11.998 flat angles C4'-P-C4' energy: -36.607 flat angles P-C4'-P energy: -29.118 tors. eta vs tors. theta energy: -44.055 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 4 Temperature: 1.350000 Total energy: -538.506951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.506951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.506951 (E_RNA) where: Base-Base interactions energy: -381.157 where: short stacking energy: -145.369 Base-Backbone interact. energy: 1.424 local terms energy: -158.773457 where: bonds (distance) C4'-P energy: -38.374 bonds (distance) P-C4' energy: -12.458 flat angles C4'-P-C4' energy: -35.582 flat angles P-C4'-P energy: -29.066 tors. eta vs tors. theta energy: -43.294 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 5 Temperature: 0.900000 Total energy: -560.612276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.612276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.612276 (E_RNA) where: Base-Base interactions energy: -400.451 where: short stacking energy: -153.351 Base-Backbone interact. energy: 1.396 local terms energy: -161.557347 where: bonds (distance) C4'-P energy: -38.710 bonds (distance) P-C4' energy: -15.392 flat angles C4'-P-C4' energy: -36.289 flat angles P-C4'-P energy: -27.030 tors. eta vs tors. theta energy: -44.136 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 5 Temperature: 0.950000 Total energy: -559.451933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.451933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.451933 (E_RNA) where: Base-Base interactions energy: -400.411 where: short stacking energy: -145.151 Base-Backbone interact. energy: 1.000 local terms energy: -160.041010 where: bonds (distance) C4'-P energy: -39.885 bonds (distance) P-C4' energy: -14.480 flat angles C4'-P-C4' energy: -35.435 flat angles P-C4'-P energy: -29.225 tors. eta vs tors. theta energy: -41.017 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 5 Temperature: 1.000000 Total energy: -558.378662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.378662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.378662 (E_RNA) where: Base-Base interactions energy: -393.516 where: short stacking energy: -157.483 Base-Backbone interact. energy: 0.831 local terms energy: -165.694129 where: bonds (distance) C4'-P energy: -39.219 bonds (distance) P-C4' energy: -14.963 flat angles C4'-P-C4' energy: -35.948 flat angles P-C4'-P energy: -29.152 tors. eta vs tors. theta energy: -46.412 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 5 Temperature: 1.050000 Total energy: -558.543181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.543181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.543181 (E_RNA) where: Base-Base interactions energy: -402.329 where: short stacking energy: -154.599 Base-Backbone interact. energy: 1.449 local terms energy: -157.662671 where: bonds (distance) C4'-P energy: -37.992 bonds (distance) P-C4' energy: -14.967 flat angles C4'-P-C4' energy: -34.892 flat angles P-C4'-P energy: -29.413 tors. eta vs tors. theta energy: -40.399 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 5 Temperature: 1.100000 Total energy: -551.717908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.717908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.717908 (E_RNA) where: Base-Base interactions energy: -395.190 where: short stacking energy: -144.512 Base-Backbone interact. energy: 1.440 local terms energy: -157.968328 where: bonds (distance) C4'-P energy: -37.264 bonds (distance) P-C4' energy: -14.498 flat angles C4'-P-C4' energy: -35.427 flat angles P-C4'-P energy: -27.778 tors. eta vs tors. theta energy: -43.002 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 5 Temperature: 1.150000 Total energy: -554.684595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.684595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.684595 (E_RNA) where: Base-Base interactions energy: -395.018 where: short stacking energy: -155.585 Base-Backbone interact. energy: 1.419 local terms energy: -161.085492 where: bonds (distance) C4'-P energy: -39.885 bonds (distance) P-C4' energy: -14.114 flat angles C4'-P-C4' energy: -36.286 flat angles P-C4'-P energy: -26.327 tors. eta vs tors. theta energy: -44.475 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 5 Temperature: 1.200000 Total energy: -548.345125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.345125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.345125 (E_RNA) where: Base-Base interactions energy: -388.918 where: short stacking energy: -145.272 Base-Backbone interact. energy: 1.387 local terms energy: -160.813856 where: bonds (distance) C4'-P energy: -39.147 bonds (distance) P-C4' energy: -14.952 flat angles C4'-P-C4' energy: -35.510 flat angles P-C4'-P energy: -29.868 tors. eta vs tors. theta energy: -41.336 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. 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: -555.847045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.847045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.847045 (E_RNA) where: Base-Base interactions energy: -396.364 where: short stacking energy: -154.659 Base-Backbone interact. energy: 1.449 local terms energy: -160.932243 where: bonds (distance) C4'-P energy: -36.775 bonds (distance) P-C4' energy: -14.737 flat angles C4'-P-C4' energy: -36.618 flat angles P-C4'-P energy: -28.897 tors. eta vs tors. theta energy: -43.905 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 5 Temperature: 1.300000 Total energy: -549.466284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.466284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.466284 (E_RNA) where: Base-Base interactions energy: -395.141 where: short stacking energy: -145.332 Base-Backbone interact. energy: 1.453 local terms energy: -155.778183 where: bonds (distance) C4'-P energy: -38.907 bonds (distance) P-C4' energy: -10.434 flat angles C4'-P-C4' energy: -34.045 flat angles P-C4'-P energy: -29.140 tors. eta vs tors. theta energy: -43.252 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 5 Temperature: 1.350000 Total energy: -537.436263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.436263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.436263 (E_RNA) where: Base-Base interactions energy: -387.196 where: short stacking energy: -150.711 Base-Backbone interact. energy: 1.350 local terms energy: -151.591158 where: bonds (distance) C4'-P energy: -33.270 bonds (distance) P-C4' energy: -15.160 flat angles C4'-P-C4' energy: -33.309 flat angles P-C4'-P energy: -26.880 tors. eta vs tors. theta energy: -42.973 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 6 Temperature: 0.900000 Total energy: -561.759767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.759767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.759767 (E_RNA) where: Base-Base interactions energy: -399.130 where: short stacking energy: -147.126 Base-Backbone interact. energy: 1.301 local terms energy: -163.930333 where: bonds (distance) C4'-P energy: -39.467 bonds (distance) P-C4' energy: -14.473 flat angles C4'-P-C4' energy: -36.770 flat angles P-C4'-P energy: -28.965 tors. eta vs tors. theta energy: -44.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 6 Temperature: 0.950000 Total energy: -553.253998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.253998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.253998 (E_RNA) where: Base-Base interactions energy: -395.281 where: short stacking energy: -148.293 Base-Backbone interact. energy: 1.387 local terms energy: -159.360014 where: bonds (distance) C4'-P energy: -38.837 bonds (distance) P-C4' energy: -15.653 flat angles C4'-P-C4' energy: -35.223 flat angles P-C4'-P energy: -27.586 tors. eta vs tors. theta energy: -42.061 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 6 Temperature: 1.000000 Total energy: -554.999256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.999256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.999256 (E_RNA) where: Base-Base interactions energy: -395.615 where: short stacking energy: -153.376 Base-Backbone interact. energy: 1.453 local terms energy: -160.837199 where: bonds (distance) C4'-P energy: -39.066 bonds (distance) P-C4' energy: -15.163 flat angles C4'-P-C4' energy: -34.368 flat angles P-C4'-P energy: -28.083 tors. eta vs tors. theta energy: -44.158 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 6 Temperature: 1.050000 Total energy: -548.709397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.709397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.709397 (E_RNA) where: Base-Base interactions energy: -391.784 where: short stacking energy: -153.348 Base-Backbone interact. energy: 1.294 local terms energy: -158.219479 where: bonds (distance) C4'-P energy: -36.863 bonds (distance) P-C4' energy: -15.417 flat angles C4'-P-C4' energy: -36.073 flat angles P-C4'-P energy: -27.811 tors. eta vs tors. theta energy: -42.055 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 6 Temperature: 1.100000 Total energy: -551.685797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.685797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.685797 (E_RNA) where: Base-Base interactions energy: -391.389 where: short stacking energy: -153.497 Base-Backbone interact. energy: 1.346 local terms energy: -161.643663 where: bonds (distance) C4'-P energy: -39.777 bonds (distance) P-C4' energy: -15.417 flat angles C4'-P-C4' energy: -35.896 flat angles P-C4'-P energy: -27.967 tors. eta vs tors. theta energy: -42.586 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 6 Temperature: 1.150000 Total energy: -553.276353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.276353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.276353 (E_RNA) where: Base-Base interactions energy: -396.940 where: short stacking energy: -154.681 Base-Backbone interact. energy: 1.448 local terms energy: -157.784193 where: bonds (distance) C4'-P energy: -37.443 bonds (distance) P-C4' energy: -15.414 flat angles C4'-P-C4' energy: -36.025 flat angles P-C4'-P energy: -27.651 tors. eta vs tors. theta energy: -41.252 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 6 Temperature: 1.200000 Total energy: -545.346557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.346557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.346557 (E_RNA) where: Base-Base interactions energy: -388.988 where: short stacking energy: -144.454 Base-Backbone interact. energy: 1.443 local terms energy: -157.800974 where: bonds (distance) C4'-P energy: -38.586 bonds (distance) P-C4' energy: -15.424 flat angles C4'-P-C4' energy: -34.427 flat angles P-C4'-P energy: -28.468 tors. eta vs tors. theta energy: -40.896 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 6 Temperature: 1.250000 Total energy: -543.487228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.487228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.487228 (E_RNA) where: Base-Base interactions energy: -388.237 where: short stacking energy: -145.813 Base-Backbone interact. energy: 0.291 local terms energy: -155.540797 where: bonds (distance) C4'-P energy: -38.605 bonds (distance) P-C4' energy: -14.346 flat angles C4'-P-C4' energy: -33.806 flat angles P-C4'-P energy: -26.281 tors. eta vs tors. theta energy: -42.502 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 6 Temperature: 1.300000 Total energy: -544.066801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.066801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.066801 (E_RNA) where: Base-Base interactions energy: -387.782 where: short stacking energy: -147.844 Base-Backbone interact. energy: 1.411 local terms energy: -157.695129 where: bonds (distance) C4'-P energy: -38.266 bonds (distance) P-C4' energy: -14.473 flat angles C4'-P-C4' energy: -33.802 flat angles P-C4'-P energy: -26.364 tors. eta vs tors. theta energy: -44.790 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 6 Temperature: 1.350000 Total energy: -542.535384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.535384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.535384 (E_RNA) where: Base-Base interactions energy: -391.117 where: short stacking energy: -149.672 Base-Backbone interact. energy: 3.652 local terms energy: -155.071012 where: bonds (distance) C4'-P energy: -34.900 bonds (distance) P-C4' energy: -15.421 flat angles C4'-P-C4' energy: -35.630 flat angles P-C4'-P energy: -27.921 tors. eta vs tors. theta energy: -41.200 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 7 Temperature: 0.900000 Total energy: -559.573469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.573469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.573469 (E_RNA) where: Base-Base interactions energy: -401.099 where: short stacking energy: -150.565 Base-Backbone interact. energy: 0.598 local terms energy: -159.072189 where: bonds (distance) C4'-P energy: -38.907 bonds (distance) P-C4' energy: -14.902 flat angles C4'-P-C4' energy: -36.308 flat angles P-C4'-P energy: -27.311 tors. eta vs tors. theta energy: -41.643 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 7 Temperature: 0.950000 Total energy: -554.709417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.709417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.709417 (E_RNA) where: Base-Base interactions energy: -393.598 where: short stacking energy: -153.269 Base-Backbone interact. energy: 1.428 local terms energy: -162.539179 where: bonds (distance) C4'-P energy: -39.760 bonds (distance) P-C4' energy: -13.863 flat angles C4'-P-C4' energy: -36.671 flat angles P-C4'-P energy: -29.496 tors. eta vs tors. theta energy: -42.749 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 7 Temperature: 1.000000 Total energy: -551.123081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.123081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.123081 (E_RNA) where: Base-Base interactions energy: -392.349 where: short stacking energy: -147.779 Base-Backbone interact. energy: 1.404 local terms energy: -160.178281 where: bonds (distance) C4'-P energy: -39.040 bonds (distance) P-C4' energy: -15.184 flat angles C4'-P-C4' energy: -35.154 flat angles P-C4'-P energy: -28.756 tors. eta vs tors. theta energy: -42.044 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 7 Temperature: 1.050000 Total energy: -553.316297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.316297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.316297 (E_RNA) where: Base-Base interactions energy: -391.681 where: short stacking energy: -155.744 Base-Backbone interact. energy: 1.451 local terms energy: -163.085721 where: bonds (distance) C4'-P energy: -38.543 bonds (distance) P-C4' energy: -15.403 flat angles C4'-P-C4' energy: -34.174 flat angles P-C4'-P energy: -28.763 tors. eta vs tors. theta energy: -46.203 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 7 Temperature: 1.100000 Total energy: -552.896759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.896759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.896759 (E_RNA) where: Base-Base interactions energy: -392.656 where: short stacking energy: -155.164 Base-Backbone interact. energy: 1.453 local terms energy: -161.693461 where: bonds (distance) C4'-P energy: -39.752 bonds (distance) P-C4' energy: -14.089 flat angles C4'-P-C4' energy: -34.858 flat angles P-C4'-P energy: -27.169 tors. eta vs tors. theta energy: -45.825 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 7 Temperature: 1.150000 Total energy: -547.371330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.371330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.371330 (E_RNA) where: Base-Base interactions energy: -389.687 where: short stacking energy: -147.825 Base-Backbone interact. energy: 1.408 local terms energy: -159.092597 where: bonds (distance) C4'-P energy: -39.475 bonds (distance) P-C4' energy: -15.657 flat angles C4'-P-C4' energy: -35.023 flat angles P-C4'-P energy: -26.759 tors. eta vs tors. theta energy: -42.180 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 7 Temperature: 1.200000 Total energy: -552.994587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.994587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.994587 (E_RNA) where: Base-Base interactions energy: -398.787 where: short stacking energy: -152.750 Base-Backbone interact. energy: 1.178 local terms energy: -155.384989 where: bonds (distance) C4'-P energy: -37.327 bonds (distance) P-C4' energy: -12.780 flat angles C4'-P-C4' energy: -33.755 flat angles P-C4'-P energy: -27.743 tors. eta vs tors. theta energy: -43.780 Dist. restrs. and SS energy: 0.000 (S_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: -537.136900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.136900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.136900 (E_RNA) where: Base-Base interactions energy: -385.808 where: short stacking energy: -141.313 Base-Backbone interact. energy: 1.442 local terms energy: -152.771268 where: bonds (distance) C4'-P energy: -37.542 bonds (distance) P-C4' energy: -13.043 flat angles C4'-P-C4' energy: -35.457 flat angles P-C4'-P energy: -26.978 tors. eta vs tors. theta energy: -39.751 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 7 Temperature: 1.300000 Total energy: -547.162101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.162101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.162101 (E_RNA) where: Base-Base interactions energy: -387.627 where: short stacking energy: -144.734 Base-Backbone interact. energy: 1.233 local terms energy: -160.768549 where: bonds (distance) C4'-P energy: -39.876 bonds (distance) P-C4' energy: -14.666 flat angles C4'-P-C4' energy: -35.181 flat angles P-C4'-P energy: -28.974 tors. eta vs tors. theta energy: -42.071 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 7 Temperature: 1.350000 Total energy: -538.867814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.867814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.867814 (E_RNA) where: Base-Base interactions energy: -384.510 where: short stacking energy: -150.158 Base-Backbone interact. energy: 1.358 local terms energy: -155.715691 where: bonds (distance) C4'-P energy: -39.645 bonds (distance) P-C4' energy: -13.620 flat angles C4'-P-C4' energy: -32.936 flat angles P-C4'-P energy: -27.583 tors. eta vs tors. theta energy: -41.932 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 8 Temperature: 0.900000 Total energy: -559.307546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.307546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.307546 (E_RNA) where: Base-Base interactions energy: -398.255 where: short stacking energy: -152.653 Base-Backbone interact. energy: 1.101 local terms energy: -162.153820 where: bonds (distance) C4'-P energy: -38.907 bonds (distance) P-C4' energy: -14.476 flat angles C4'-P-C4' energy: -35.460 flat angles P-C4'-P energy: -29.643 tors. eta vs tors. theta energy: -43.668 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 8 Temperature: 0.950000 Total energy: -551.314416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.314416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.314416 (E_RNA) where: Base-Base interactions energy: -393.145 where: short stacking energy: -150.097 Base-Backbone interact. energy: 1.431 local terms energy: -159.599597 where: bonds (distance) C4'-P energy: -36.722 bonds (distance) P-C4' energy: -15.653 flat angles C4'-P-C4' energy: -35.893 flat angles P-C4'-P energy: -26.663 tors. eta vs tors. theta energy: -44.668 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 8 Temperature: 1.000000 Total energy: -557.819386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.819386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.819386 (E_RNA) where: Base-Base interactions energy: -395.645 where: short stacking energy: -154.391 Base-Backbone interact. energy: 1.404 local terms energy: -163.578228 where: bonds (distance) C4'-P energy: -39.397 bonds (distance) P-C4' energy: -14.881 flat angles C4'-P-C4' energy: -36.258 flat angles P-C4'-P energy: -28.970 tors. eta vs tors. theta energy: -44.074 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 8 Temperature: 1.050000 Total energy: -549.406982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.406982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.406982 (E_RNA) where: Base-Base interactions energy: -387.469 where: short stacking energy: -153.803 Base-Backbone interact. energy: 1.273 local terms energy: -163.211477 where: bonds (distance) C4'-P energy: -39.289 bonds (distance) P-C4' energy: -15.653 flat angles C4'-P-C4' energy: -35.476 flat angles P-C4'-P energy: -29.437 tors. eta vs tors. theta energy: -43.356 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 8 Temperature: 1.100000 Total energy: -545.999529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.999529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.999529 (E_RNA) where: Base-Base interactions energy: -390.377 where: short stacking energy: -150.529 Base-Backbone interact. energy: 0.624 local terms energy: -156.245645 where: bonds (distance) C4'-P energy: -38.062 bonds (distance) P-C4' energy: -14.734 flat angles C4'-P-C4' energy: -35.703 flat angles P-C4'-P energy: -24.019 tors. eta vs tors. theta energy: -43.727 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 8 Temperature: 1.150000 Total energy: -545.724182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.724182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.724182 (E_RNA) where: Base-Base interactions energy: -388.763 where: short stacking energy: -149.635 Base-Backbone interact. energy: 1.453 local terms energy: -158.414352 where: bonds (distance) C4'-P energy: -39.876 bonds (distance) P-C4' energy: -13.831 flat angles C4'-P-C4' energy: -33.955 flat angles P-C4'-P energy: -28.879 tors. eta vs tors. theta energy: -41.874 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 8 Temperature: 1.200000 Total energy: -549.697869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.697869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.697869 (E_RNA) where: Base-Base interactions energy: -393.246 where: short stacking energy: -154.016 Base-Backbone interact. energy: 1.423 local terms energy: -157.875003 where: bonds (distance) C4'-P energy: -39.343 bonds (distance) P-C4' energy: -12.782 flat angles C4'-P-C4' energy: -36.063 flat angles P-C4'-P energy: -26.301 tors. eta vs tors. theta energy: -43.387 Dist. restrs. and SS energy: 0.000 (S_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: 8 Temperature: 1.250000 Total energy: -540.386721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.386721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.386721 (E_RNA) where: Base-Base interactions energy: -386.062 where: short stacking energy: -145.457 Base-Backbone interact. energy: 0.901 local terms energy: -155.226295 where: bonds (distance) C4'-P energy: -38.407 bonds (distance) P-C4' energy: -15.399 flat angles C4'-P-C4' energy: -34.305 flat angles P-C4'-P energy: -26.665 tors. eta vs tors. theta energy: -40.450 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 8 Temperature: 1.300000 Total energy: -543.310672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.310672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.310672 (E_RNA) where: Base-Base interactions energy: -386.974 where: short stacking energy: -148.459 Base-Backbone interact. energy: 0.397 local terms energy: -156.733768 where: bonds (distance) C4'-P energy: -37.637 bonds (distance) P-C4' energy: -15.181 flat angles C4'-P-C4' energy: -35.388 flat angles P-C4'-P energy: -27.837 tors. eta vs tors. theta energy: -40.691 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 8 Temperature: 1.350000 Total energy: -544.111674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.111674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.111674 (E_RNA) where: Base-Base interactions energy: -389.957 where: short stacking energy: -151.840 Base-Backbone interact. energy: 1.429 local terms energy: -155.584268 where: bonds (distance) C4'-P energy: -37.683 bonds (distance) P-C4' energy: -11.719 flat angles C4'-P-C4' energy: -36.080 flat angles P-C4'-P energy: -28.247 tors. eta vs tors. theta energy: -41.856 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 9 Temperature: 0.900000 Total energy: -561.714642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.714642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.714642 (E_RNA) where: Base-Base interactions energy: -402.547 where: short stacking energy: -155.767 Base-Backbone interact. energy: 0.808 local terms energy: -159.975383 where: bonds (distance) C4'-P energy: -38.751 bonds (distance) P-C4' energy: -13.789 flat angles C4'-P-C4' energy: -36.356 flat angles P-C4'-P energy: -27.886 tors. eta vs tors. theta energy: -43.193 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 9 Temperature: 0.950000 Total energy: -559.263906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.263906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.263906 (E_RNA) where: Base-Base interactions energy: -400.015 where: short stacking energy: -154.434 Base-Backbone interact. energy: 1.449 local terms energy: -160.697868 where: bonds (distance) C4'-P energy: -39.645 bonds (distance) P-C4' energy: -14.638 flat angles C4'-P-C4' energy: -35.741 flat angles P-C4'-P energy: -27.549 tors. eta vs tors. theta energy: -43.125 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 9 Temperature: 1.000000 Total energy: -560.652184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.652184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.652184 (E_RNA) where: Base-Base interactions energy: -402.130 where: short stacking energy: -155.335 Base-Backbone interact. energy: 1.433 local terms energy: -159.954663 where: bonds (distance) C4'-P energy: -39.359 bonds (distance) P-C4' energy: -14.498 flat angles C4'-P-C4' energy: -35.655 flat angles P-C4'-P energy: -27.897 tors. eta vs tors. theta energy: -42.546 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 9 Temperature: 1.050000 Total energy: -548.888756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.888756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.888756 (E_RNA) where: Base-Base interactions energy: -393.449 where: short stacking energy: -139.568 Base-Backbone interact. energy: 1.375 local terms energy: -156.815434 where: bonds (distance) C4'-P energy: -39.467 bonds (distance) P-C4' energy: -15.653 flat angles C4'-P-C4' energy: -36.080 flat angles P-C4'-P energy: -27.102 tors. eta vs tors. theta energy: -38.513 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 9 Temperature: 1.100000 Total energy: -546.233781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.233781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.233781 (E_RNA) where: Base-Base interactions energy: -390.086 where: short stacking energy: -151.565 Base-Backbone interact. energy: 0.846 local terms energy: -156.993010 where: bonds (distance) C4'-P energy: -39.057 bonds (distance) P-C4' energy: -15.188 flat angles C4'-P-C4' energy: -34.264 flat angles P-C4'-P energy: -27.198 tors. eta vs tors. theta energy: -41.286 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 9 Temperature: 1.150000 Total energy: -538.571894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.571894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.571894 (E_RNA) where: Base-Base interactions energy: -382.712 where: short stacking energy: -146.516 Base-Backbone interact. energy: 1.407 local terms energy: -157.266198 where: bonds (distance) C4'-P energy: -39.020 bonds (distance) P-C4' energy: -15.424 flat angles C4'-P-C4' energy: -34.242 flat angles P-C4'-P energy: -29.734 tors. eta vs tors. theta energy: -38.846 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 9 Temperature: 1.200000 Total energy: -543.176165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.176165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.176165 (E_RNA) where: Base-Base interactions energy: -386.949 where: short stacking energy: -145.448 Base-Backbone interact. energy: 1.451 local terms energy: -157.677959 where: bonds (distance) C4'-P energy: -39.103 bonds (distance) P-C4' energy: -15.647 flat angles C4'-P-C4' energy: -34.787 flat angles P-C4'-P energy: -28.763 tors. eta vs tors. theta energy: -39.378 Dist. restrs. and SS energy: 0.000 (S_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: -541.227619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.227619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.227619 (E_RNA) where: Base-Base interactions energy: -386.819 where: short stacking energy: -144.738 Base-Backbone interact. energy: 1.443 local terms energy: -155.851767 where: bonds (distance) C4'-P energy: -38.328 bonds (distance) P-C4' energy: -15.160 flat angles C4'-P-C4' energy: -34.028 flat angles P-C4'-P energy: -25.461 tors. eta vs tors. theta energy: -42.874 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 9 Temperature: 1.300000 Total energy: -545.195419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.195419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.195419 (E_RNA) where: Base-Base interactions energy: -387.983 where: short stacking energy: -142.511 Base-Backbone interact. energy: 1.361 local terms energy: -158.573217 where: bonds (distance) C4'-P energy: -39.405 bonds (distance) P-C4' energy: -14.184 flat angles C4'-P-C4' energy: -36.013 flat angles P-C4'-P energy: -26.846 tors. eta vs tors. theta energy: -42.125 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 9 Temperature: 1.350000 Total energy: -541.566862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.566862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.566862 (E_RNA) where: Base-Base interactions energy: -384.658 where: short stacking energy: -144.106 Base-Backbone interact. energy: 1.457 local terms energy: -158.365856 where: bonds (distance) C4'-P energy: -39.165 bonds (distance) P-C4' energy: -14.283 flat angles C4'-P-C4' energy: -35.512 flat angles P-C4'-P energy: -27.218 tors. eta vs tors. theta energy: -42.188 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 10 Temperature: 0.900000 Total energy: -559.737920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.737920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.737920 (E_RNA) where: Base-Base interactions energy: -401.285 where: short stacking energy: -152.799 Base-Backbone interact. energy: 2.007 local terms energy: -160.459832 where: bonds (distance) C4'-P energy: -38.524 bonds (distance) P-C4' energy: -15.653 flat angles C4'-P-C4' energy: -35.465 flat angles P-C4'-P energy: -28.507 tors. eta vs tors. theta energy: -42.310 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 10 Temperature: 0.950000 Total energy: -553.987064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.987064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.987064 (E_RNA) where: Base-Base interactions energy: -397.460 where: short stacking energy: -146.510 Base-Backbone interact. energy: 1.401 local terms energy: -157.928068 where: bonds (distance) C4'-P energy: -39.363 bonds (distance) P-C4' energy: -14.405 flat angles C4'-P-C4' energy: -36.029 flat angles P-C4'-P energy: -29.042 tors. eta vs tors. theta energy: -39.088 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 10 Temperature: 1.000000 Total energy: -551.636485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.636485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.636485 (E_RNA) where: Base-Base interactions energy: -391.991 where: short stacking energy: -154.237 Base-Backbone interact. energy: 1.666 local terms energy: -161.311404 where: bonds (distance) C4'-P energy: -39.645 bonds (distance) P-C4' energy: -15.399 flat angles C4'-P-C4' energy: -35.024 flat angles P-C4'-P energy: -27.795 tors. eta vs tors. theta energy: -43.449 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 10 Temperature: 1.050000 Total energy: -551.712952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.712952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.712952 (E_RNA) where: Base-Base interactions energy: -395.944 where: short stacking energy: -153.784 Base-Backbone interact. energy: 1.444 local terms energy: -157.212629 where: bonds (distance) C4'-P energy: -36.783 bonds (distance) P-C4' energy: -13.701 flat angles C4'-P-C4' energy: -35.449 flat angles P-C4'-P energy: -29.810 tors. eta vs tors. theta energy: -41.470 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 10 Temperature: 1.100000 Total energy: -548.320557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.320557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.320557 (E_RNA) where: Base-Base interactions energy: -392.166 where: short stacking energy: -149.286 Base-Backbone interact. energy: 1.425 local terms energy: -157.579896 where: bonds (distance) C4'-P energy: -39.139 bonds (distance) P-C4' energy: -14.114 flat angles C4'-P-C4' energy: -35.713 flat angles P-C4'-P energy: -27.553 tors. eta vs tors. theta energy: -41.062 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 10 Temperature: 1.150000 Total energy: -551.862289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.862289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.862289 (E_RNA) where: Base-Base interactions energy: -392.748 where: short stacking energy: -152.921 Base-Backbone interact. energy: 1.451 local terms energy: -160.565789 where: bonds (distance) C4'-P energy: -39.769 bonds (distance) P-C4' energy: -15.135 flat angles C4'-P-C4' energy: -33.010 flat angles P-C4'-P energy: -29.000 tors. eta vs tors. theta energy: -43.652 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 10 Temperature: 1.200000 Total energy: -549.141331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.141331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.141331 (E_RNA) where: Base-Base interactions energy: -390.998 where: short stacking energy: -153.126 Base-Backbone interact. energy: 1.452 local terms energy: -159.595651 where: bonds (distance) C4'-P energy: -39.992 bonds (distance) P-C4' energy: -12.099 flat angles C4'-P-C4' energy: -35.908 flat angles P-C4'-P energy: -27.654 tors. eta vs tors. theta energy: -43.943 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 10 Temperature: 1.250000 Total energy: -540.455456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.455456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.455456 (E_RNA) where: Base-Base interactions energy: -391.305 where: short stacking energy: -146.659 Base-Backbone interact. energy: 2.661 local terms energy: -151.811902 where: bonds (distance) C4'-P energy: -37.719 bonds (distance) P-C4' energy: -12.359 flat angles C4'-P-C4' energy: -34.552 flat angles P-C4'-P energy: -25.965 tors. eta vs tors. theta energy: -41.216 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 10 Temperature: 1.300000 Total energy: -548.105185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.105185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.105185 (E_RNA) where: Base-Base interactions energy: -389.969 where: short stacking energy: -148.778 Base-Backbone interact. energy: 1.456 local terms energy: -159.591346 where: bonds (distance) C4'-P energy: -39.661 bonds (distance) P-C4' energy: -12.948 flat angles C4'-P-C4' energy: -34.853 flat angles P-C4'-P energy: -28.718 tors. eta vs tors. theta energy: -43.412 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 10 Temperature: 1.350000 Total energy: -536.410785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.410785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.410785 (E_RNA) where: Base-Base interactions energy: -383.683 where: short stacking energy: -142.146 Base-Backbone interact. energy: 1.413 local terms energy: -154.140690 where: bonds (distance) C4'-P energy: -38.635 bonds (distance) P-C4' energy: -14.730 flat angles C4'-P-C4' energy: -32.044 flat angles P-C4'-P energy: -28.051 tors. eta vs tors. theta energy: -40.681 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 11 Temperature: 0.900000 Total energy: -555.147214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.147214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.147214 (E_RNA) where: Base-Base interactions energy: -397.094 where: short stacking energy: -149.468 Base-Backbone interact. energy: 1.455 local terms energy: -159.508641 where: bonds (distance) C4'-P energy: -39.181 bonds (distance) P-C4' energy: -15.650 flat angles C4'-P-C4' energy: -34.977 flat angles P-C4'-P energy: -26.398 tors. eta vs tors. theta energy: -43.302 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 11 Temperature: 0.950000 Total energy: -555.245824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.245824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.245824 (E_RNA) where: Base-Base interactions energy: -395.236 where: short stacking energy: -156.134 Base-Backbone interact. energy: 1.457 local terms energy: -161.466999 where: bonds (distance) C4'-P energy: -39.351 bonds (distance) P-C4' energy: -14.092 flat angles C4'-P-C4' energy: -35.440 flat angles P-C4'-P energy: -28.092 tors. eta vs tors. theta energy: -44.492 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 11 Temperature: 1.000000 Total energy: -551.491641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.491641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.491641 (E_RNA) where: Base-Base interactions energy: -395.053 where: short stacking energy: -152.846 Base-Backbone interact. energy: 1.356 local terms energy: -157.794624 where: bonds (distance) C4'-P energy: -37.931 bonds (distance) P-C4' energy: -15.414 flat angles C4'-P-C4' energy: -36.241 flat angles P-C4'-P energy: -26.638 tors. eta vs tors. theta energy: -41.571 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 11 Temperature: 1.050000 Total energy: -556.811034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.811034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.811034 (E_RNA) where: Base-Base interactions energy: -393.777 where: short stacking energy: -158.392 Base-Backbone interact. energy: 1.563 local terms energy: -164.596828 where: bonds (distance) C4'-P energy: -38.738 bonds (distance) P-C4' energy: -14.498 flat angles C4'-P-C4' energy: -36.352 flat angles P-C4'-P energy: -28.552 tors. eta vs tors. theta energy: -46.457 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 11 Temperature: 1.100000 Total energy: -547.898808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.898808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.898808 (E_RNA) where: Base-Base interactions energy: -389.596 where: short stacking energy: -147.305 Base-Backbone interact. energy: 1.354 local terms energy: -159.656580 where: bonds (distance) C4'-P energy: -39.475 bonds (distance) P-C4' energy: -15.421 flat angles C4'-P-C4' energy: -34.137 flat angles P-C4'-P energy: -29.150 tors. eta vs tors. theta energy: -41.473 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 11 Temperature: 1.150000 Total energy: -548.853117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.853117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.853117 (E_RNA) where: Base-Base interactions energy: -392.731 where: short stacking energy: -148.423 Base-Backbone interact. energy: 1.387 local terms energy: -157.509242 where: bonds (distance) C4'-P energy: -38.155 bonds (distance) P-C4' energy: -14.451 flat angles C4'-P-C4' energy: -34.320 flat angles P-C4'-P energy: -26.275 tors. eta vs tors. theta energy: -44.309 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 11 Temperature: 1.200000 Total energy: -546.710667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.710667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.710667 (E_RNA) where: Base-Base interactions energy: -389.246 where: short stacking energy: -152.255 Base-Backbone interact. energy: 0.440 local terms energy: -157.905165 where: bonds (distance) C4'-P energy: -39.119 bonds (distance) P-C4' energy: -14.473 flat angles C4'-P-C4' energy: -32.818 flat angles P-C4'-P energy: -29.455 tors. eta vs tors. theta energy: -42.040 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 11 Temperature: 1.250000 Total energy: -546.752298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.752298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.752298 (E_RNA) where: Base-Base interactions energy: -391.341 where: short stacking energy: -150.743 Base-Backbone interact. energy: 1.333 local terms energy: -156.744354 where: bonds (distance) C4'-P energy: -39.023 bonds (distance) P-C4' energy: -12.773 flat angles C4'-P-C4' energy: -31.843 flat angles P-C4'-P energy: -29.010 tors. eta vs tors. theta energy: -44.096 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 11 Temperature: 1.300000 Total energy: -541.192912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.192912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.192912 (E_RNA) where: Base-Base interactions energy: -385.081 where: short stacking energy: -147.540 Base-Backbone interact. energy: 1.432 local terms energy: -157.544025 where: bonds (distance) C4'-P energy: -39.645 bonds (distance) P-C4' energy: -15.160 flat angles C4'-P-C4' energy: -35.394 flat angles P-C4'-P energy: -26.111 tors. eta vs tors. theta energy: -41.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 11 Temperature: 1.350000 Total energy: -537.441166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.441166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.441166 (E_RNA) where: Base-Base interactions energy: -384.522 where: short stacking energy: -142.381 Base-Backbone interact. energy: 1.405 local terms energy: -154.323860 where: bonds (distance) C4'-P energy: -38.225 bonds (distance) P-C4' energy: -14.613 flat angles C4'-P-C4' energy: -34.244 flat angles P-C4'-P energy: -28.018 tors. eta vs tors. theta energy: -39.223 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 12 Temperature: 0.900000 Total energy: -559.113679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.113679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.113679 (E_RNA) where: Base-Base interactions energy: -398.353 where: short stacking energy: -159.005 Base-Backbone interact. energy: 1.445 local terms energy: -162.205632 where: bonds (distance) C4'-P energy: -38.543 bonds (distance) P-C4' energy: -13.400 flat angles C4'-P-C4' energy: -34.964 flat angles P-C4'-P energy: -28.785 tors. eta vs tors. theta energy: -46.513 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 12 Temperature: 0.950000 Total energy: -557.587209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.587209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.587209 (E_RNA) where: Base-Base interactions energy: -398.132 where: short stacking energy: -153.388 Base-Backbone interact. energy: 1.448 local terms energy: -160.903160 where: bonds (distance) C4'-P energy: -39.785 bonds (distance) P-C4' energy: -14.963 flat angles C4'-P-C4' energy: -35.375 flat angles P-C4'-P energy: -27.607 tors. eta vs tors. theta energy: -43.173 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 12 Temperature: 1.000000 Total energy: -555.634647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.634647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.634647 (E_RNA) where: Base-Base interactions energy: -394.331 where: short stacking energy: -154.229 Base-Backbone interact. energy: 0.209 local terms energy: -161.512418 where: bonds (distance) C4'-P energy: -39.777 bonds (distance) P-C4' energy: -14.476 flat angles C4'-P-C4' energy: -33.028 flat angles P-C4'-P energy: -28.225 tors. eta vs tors. theta energy: -46.006 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 12 Temperature: 1.050000 Total energy: -549.875941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.875941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.875941 (E_RNA) where: Base-Base interactions energy: -391.403 where: short stacking energy: -153.129 Base-Backbone interact. energy: 1.446 local terms energy: -159.919343 where: bonds (distance) C4'-P energy: -38.258 bonds (distance) P-C4' energy: -14.967 flat angles C4'-P-C4' energy: -35.330 flat angles P-C4'-P energy: -28.159 tors. eta vs tors. theta energy: -43.206 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 12 Temperature: 1.100000 Total energy: -549.961648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.961648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.961648 (E_RNA) where: Base-Base interactions energy: -392.076 where: short stacking energy: -151.168 Base-Backbone interact. energy: 1.283 local terms energy: -159.168112 where: bonds (distance) C4'-P energy: -38.834 bonds (distance) P-C4' energy: -14.706 flat angles C4'-P-C4' energy: -35.296 flat angles P-C4'-P energy: -28.211 tors. eta vs tors. theta energy: -42.122 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 12 Temperature: 1.150000 Total energy: -547.356222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.356222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.356222 (E_RNA) where: Base-Base interactions energy: -394.127 where: short stacking energy: -147.447 Base-Backbone interact. energy: 1.430 local terms energy: -154.659242 where: bonds (distance) C4'-P energy: -37.297 bonds (distance) P-C4' energy: -13.395 flat angles C4'-P-C4' energy: -34.777 flat angles P-C4'-P energy: -28.096 tors. eta vs tors. theta energy: -41.094 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 12 Temperature: 1.200000 Total energy: -546.531596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.531596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.531596 (E_RNA) where: Base-Base interactions energy: -386.895 where: short stacking energy: -144.504 Base-Backbone interact. energy: 0.875 local terms energy: -160.511745 where: bonds (distance) C4'-P energy: -39.984 bonds (distance) P-C4' energy: -15.417 flat angles C4'-P-C4' energy: -35.925 flat angles P-C4'-P energy: -29.697 tors. eta vs tors. theta energy: -39.488 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 12 Temperature: 1.250000 Total energy: -549.055200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.055200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.055200 (E_RNA) where: Base-Base interactions energy: -392.468 where: short stacking energy: -151.108 Base-Backbone interact. energy: 1.429 local terms energy: -158.016284 where: bonds (distance) C4'-P energy: -37.202 bonds (distance) P-C4' energy: -15.417 flat angles C4'-P-C4' energy: -36.254 flat angles P-C4'-P energy: -28.228 tors. eta vs tors. theta energy: -40.915 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 12 Temperature: 1.300000 Total energy: -546.766678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.766678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.766678 (E_RNA) where: Base-Base interactions energy: -387.496 where: short stacking energy: -143.576 Base-Backbone interact. energy: 1.143 local terms energy: -160.413209 where: bonds (distance) C4'-P energy: -39.467 bonds (distance) P-C4' energy: -14.642 flat angles C4'-P-C4' energy: -35.215 flat angles P-C4'-P energy: -29.201 tors. eta vs tors. theta energy: -41.888 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 12 Temperature: 1.350000 Total energy: -542.452720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.452720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.452720 (E_RNA) where: Base-Base interactions energy: -383.002 where: short stacking energy: -147.673 Base-Backbone interact. energy: 1.421 local terms energy: -160.871370 where: bonds (distance) C4'-P energy: -38.933 bonds (distance) P-C4' energy: -15.657 flat angles C4'-P-C4' energy: -34.800 flat angles P-C4'-P energy: -29.127 tors. eta vs tors. theta energy: -42.354 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 13 Temperature: 0.900000 Total energy: -558.825582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.825582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.825582 (E_RNA) where: Base-Base interactions energy: -398.011 where: short stacking energy: -158.072 Base-Backbone interact. energy: -0.469 local terms energy: -160.345598 where: bonds (distance) C4'-P energy: -35.712 bonds (distance) P-C4' energy: -14.905 flat angles C4'-P-C4' energy: -35.137 flat angles P-C4'-P energy: -28.416 tors. eta vs tors. theta energy: -46.176 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 13 Temperature: 0.950000 Total energy: -556.593764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.593764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.593764 (E_RNA) where: Base-Base interactions energy: -399.642 where: short stacking energy: -144.099 Base-Backbone interact. energy: 1.413 local terms energy: -158.364721 where: bonds (distance) C4'-P energy: -37.728 bonds (distance) P-C4' energy: -15.414 flat angles C4'-P-C4' energy: -35.231 flat angles P-C4'-P energy: -28.926 tors. eta vs tors. theta energy: -41.066 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 13 Temperature: 1.000000 Total energy: -552.693102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.693102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.693102 (E_RNA) where: Base-Base interactions energy: -394.460 where: short stacking energy: -147.084 Base-Backbone interact. energy: 1.448 local terms energy: -159.680939 where: bonds (distance) C4'-P energy: -39.591 bonds (distance) P-C4' energy: -14.737 flat angles C4'-P-C4' energy: -35.768 flat angles P-C4'-P energy: -27.096 tors. eta vs tors. theta energy: -42.489 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 13 Temperature: 1.050000 Total energy: -550.867685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.867685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.867685 (E_RNA) where: Base-Base interactions energy: -392.944 where: short stacking energy: -152.731 Base-Backbone interact. energy: 1.393 local terms energy: -159.316660 where: bonds (distance) C4'-P energy: -39.760 bonds (distance) P-C4' energy: -13.532 flat angles C4'-P-C4' energy: -36.217 flat angles P-C4'-P energy: -27.145 tors. eta vs tors. theta energy: -42.662 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 13 Temperature: 1.100000 Total energy: -546.548416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.548416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.548416 (E_RNA) where: Base-Base interactions energy: -391.026 where: short stacking energy: -149.999 Base-Backbone interact. energy: 1.390 local terms energy: -156.912314 where: bonds (distance) C4'-P energy: -37.339 bonds (distance) P-C4' energy: -14.613 flat angles C4'-P-C4' energy: -35.497 flat angles P-C4'-P energy: -25.750 tors. eta vs tors. theta energy: -43.713 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 13 Temperature: 1.150000 Total energy: -544.140416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.140416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.140416 (E_RNA) where: Base-Base interactions energy: -388.266 where: short stacking energy: -143.519 Base-Backbone interact. energy: 1.454 local terms energy: -157.328165 where: bonds (distance) C4'-P energy: -39.707 bonds (distance) P-C4' energy: -14.455 flat angles C4'-P-C4' energy: -33.599 flat angles P-C4'-P energy: -27.234 tors. eta vs tors. theta energy: -42.334 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 13 Temperature: 1.200000 Total energy: -556.387736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.387736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.387736 (E_RNA) where: Base-Base interactions energy: -396.856 where: short stacking energy: -153.624 Base-Backbone interact. energy: 1.451 local terms energy: -160.982692 where: bonds (distance) C4'-P energy: -38.084 bonds (distance) P-C4' energy: -15.650 flat angles C4'-P-C4' energy: -35.919 flat angles P-C4'-P energy: -28.144 tors. eta vs tors. theta energy: -43.184 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 13 Temperature: 1.250000 Total energy: -545.093043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.093043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.093043 (E_RNA) where: Base-Base interactions energy: -386.308 where: short stacking energy: -145.067 Base-Backbone interact. energy: 1.346 local terms energy: -160.130869 where: bonds (distance) C4'-P energy: -39.031 bonds (distance) P-C4' energy: -15.417 flat angles C4'-P-C4' energy: -35.563 flat angles P-C4'-P energy: -26.643 tors. eta vs tors. theta energy: -43.476 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 13 Temperature: 1.300000 Total energy: -549.745688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.745688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.745688 (E_RNA) where: Base-Base interactions energy: -396.090 where: short stacking energy: -151.999 Base-Backbone interact. energy: 2.163 local terms energy: -155.817975 where: bonds (distance) C4'-P energy: -39.165 bonds (distance) P-C4' energy: -13.395 flat angles C4'-P-C4' energy: -35.176 flat angles P-C4'-P energy: -26.853 tors. eta vs tors. theta energy: -41.229 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 13 Temperature: 1.350000 Total energy: -541.201209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.201209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.201209 (E_RNA) where: Base-Base interactions energy: -383.886 where: short stacking energy: -147.222 Base-Backbone interact. energy: 1.454 local terms energy: -158.769443 where: bonds (distance) C4'-P energy: -38.659 bonds (distance) P-C4' energy: -13.796 flat angles C4'-P-C4' energy: -35.619 flat angles P-C4'-P energy: -28.703 tors. eta vs tors. theta energy: -41.992 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 14 Temperature: 0.900000 Total energy: -556.187803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.187803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.187803 (E_RNA) where: Base-Base interactions energy: -397.060 where: short stacking energy: -145.914 Base-Backbone interact. energy: 1.429 local terms energy: -160.557057 where: bonds (distance) C4'-P energy: -39.111 bonds (distance) P-C4' energy: -14.948 flat angles C4'-P-C4' energy: -35.861 flat angles P-C4'-P energy: -28.815 tors. eta vs tors. theta energy: -41.822 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 14 Temperature: 0.950000 Total energy: -557.020216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.020216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.020216 (E_RNA) where: Base-Base interactions energy: -398.434 where: short stacking energy: -154.076 Base-Backbone interact. energy: 1.181 local terms energy: -159.766803 where: bonds (distance) C4'-P energy: -36.304 bonds (distance) P-C4' energy: -14.899 flat angles C4'-P-C4' energy: -36.111 flat angles P-C4'-P energy: -27.688 tors. eta vs tors. theta energy: -44.765 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 14 Temperature: 1.000000 Total energy: -543.912396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.912396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.912396 (E_RNA) where: Base-Base interactions energy: -388.714 where: short stacking energy: -147.740 Base-Backbone interact. energy: 1.382 local terms energy: -156.581173 where: bonds (distance) C4'-P energy: -38.374 bonds (distance) P-C4' energy: -14.050 flat angles C4'-P-C4' energy: -36.661 flat angles P-C4'-P energy: -28.163 tors. eta vs tors. theta energy: -39.332 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 14 Temperature: 1.050000 Total energy: -559.945177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.945177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.945177 (E_RNA) where: Base-Base interactions energy: -399.908 where: short stacking energy: -154.223 Base-Backbone interact. energy: 1.447 local terms energy: -161.484515 where: bonds (distance) C4'-P energy: -39.459 bonds (distance) P-C4' energy: -14.927 flat angles C4'-P-C4' energy: -34.702 flat angles P-C4'-P energy: -29.152 tors. eta vs tors. theta energy: -43.246 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 14 Temperature: 1.100000 Total energy: -553.182941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.182941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.182941 (E_RNA) where: Base-Base interactions energy: -394.323 where: short stacking energy: -151.764 Base-Backbone interact. energy: 1.456 local terms energy: -160.315614 where: bonds (distance) C4'-P energy: -39.181 bonds (distance) P-C4' energy: -13.853 flat angles C4'-P-C4' energy: -35.978 flat angles P-C4'-P energy: -29.381 tors. eta vs tors. theta energy: -41.923 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 14 Temperature: 1.150000 Total energy: -549.727598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.727598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.727598 (E_RNA) where: Base-Base interactions energy: -395.972 where: short stacking energy: -146.473 Base-Backbone interact. energy: 1.433 local terms energy: -155.188261 where: bonds (distance) C4'-P energy: -39.359 bonds (distance) P-C4' energy: -13.374 flat angles C4'-P-C4' energy: -32.343 flat angles P-C4'-P energy: -29.625 tors. eta vs tors. theta energy: -40.487 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 14 Temperature: 1.200000 Total energy: -553.274367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.274367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.274367 (E_RNA) where: Base-Base interactions energy: -392.089 where: short stacking energy: -155.046 Base-Backbone interact. energy: 0.849 local terms energy: -162.033996 where: bonds (distance) C4'-P energy: -38.188 bonds (distance) P-C4' energy: -15.657 flat angles C4'-P-C4' energy: -33.599 flat angles P-C4'-P energy: -27.948 tors. eta vs tors. theta energy: -46.643 Dist. restrs. and SS energy: 0.000 (S_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: 14 Temperature: 1.250000 Total energy: -546.871262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.871262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.871262 (E_RNA) where: Base-Base interactions energy: -390.401 where: short stacking energy: -153.363 Base-Backbone interact. energy: 1.427 local terms energy: -157.896981 where: bonds (distance) C4'-P energy: -38.519 bonds (distance) P-C4' energy: -14.473 flat angles C4'-P-C4' energy: -35.642 flat angles P-C4'-P energy: -25.789 tors. eta vs tors. theta energy: -43.474 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 14 Temperature: 1.300000 Total energy: -548.060193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.060193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.060193 (E_RNA) where: Base-Base interactions energy: -390.433 where: short stacking energy: -153.732 Base-Backbone interact. energy: 1.434 local terms energy: -159.061295 where: bonds (distance) C4'-P energy: -38.614 bonds (distance) P-C4' energy: -13.194 flat angles C4'-P-C4' energy: -36.323 flat angles P-C4'-P energy: -28.088 tors. eta vs tors. theta energy: -42.843 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 14 Temperature: 1.350000 Total energy: -543.030968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.030968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.030968 (E_RNA) where: Base-Base interactions energy: -393.398 where: short stacking energy: -145.553 Base-Backbone interact. energy: 1.230 local terms energy: -150.862965 where: bonds (distance) C4'-P energy: -37.081 bonds (distance) P-C4' energy: -14.029 flat angles C4'-P-C4' energy: -32.004 flat angles P-C4'-P energy: -26.972 tors. eta vs tors. theta energy: -40.777 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 15 Temperature: 0.900000 Total energy: -556.320481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.320481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.320481 (E_RNA) where: Base-Base interactions energy: -398.537 where: short stacking energy: -147.710 Base-Backbone interact. energy: 1.448 local terms energy: -159.231618 where: bonds (distance) C4'-P energy: -39.467 bonds (distance) P-C4' energy: -15.156 flat angles C4'-P-C4' energy: -34.210 flat angles P-C4'-P energy: -27.685 tors. eta vs tors. theta energy: -42.714 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 15 Temperature: 0.950000 Total energy: -545.532063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.532063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.532063 (E_RNA) where: Base-Base interactions energy: -388.469 where: short stacking energy: -154.085 Base-Backbone interact. energy: 1.319 local terms energy: -158.382744 where: bonds (distance) C4'-P energy: -39.661 bonds (distance) P-C4' energy: -14.899 flat angles C4'-P-C4' energy: -31.800 flat angles P-C4'-P energy: -29.169 tors. eta vs tors. theta energy: -42.854 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 15 Temperature: 1.000000 Total energy: -558.336648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.336648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.336648 (E_RNA) where: Base-Base interactions energy: -400.193 where: short stacking energy: -154.660 Base-Backbone interact. energy: 1.561 local terms energy: -159.703946 where: bonds (distance) C4'-P energy: -37.497 bonds (distance) P-C4' energy: -14.709 flat angles C4'-P-C4' energy: -35.899 flat angles P-C4'-P energy: -28.381 tors. eta vs tors. theta energy: -43.219 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 15 Temperature: 1.050000 Total energy: -551.980544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.980544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.980544 (E_RNA) where: Base-Base interactions energy: -393.198 where: short stacking energy: -154.607 Base-Backbone interact. energy: 1.442 local terms energy: -160.224715 where: bonds (distance) C4'-P energy: -38.527 bonds (distance) P-C4' energy: -14.967 flat angles C4'-P-C4' energy: -35.055 flat angles P-C4'-P energy: -27.992 tors. eta vs tors. theta energy: -43.684 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 15 Temperature: 1.100000 Total energy: -559.248590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.248590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.248590 (E_RNA) where: Base-Base interactions energy: -398.884 where: short stacking energy: -153.392 Base-Backbone interact. energy: 0.901 local terms energy: -161.265877 where: bonds (distance) C4'-P energy: -39.645 bonds (distance) P-C4' energy: -14.110 flat angles C4'-P-C4' energy: -36.467 flat angles P-C4'-P energy: -27.488 tors. eta vs tors. theta energy: -43.557 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 15 Temperature: 1.150000 Total energy: -552.999497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.999497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.999497 (E_RNA) where: Base-Base interactions energy: -394.233 where: short stacking energy: -153.523 Base-Backbone interact. energy: 0.375 local terms energy: -159.141215 where: bonds (distance) C4'-P energy: -37.653 bonds (distance) P-C4' energy: -13.586 flat angles C4'-P-C4' energy: -35.817 flat angles P-C4'-P energy: -26.873 tors. eta vs tors. theta energy: -45.212 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 15 Temperature: 1.200000 Total energy: -541.469027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.469027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.469027 (E_RNA) where: Base-Base interactions energy: -390.221 where: short stacking energy: -143.044 Base-Backbone interact. energy: 1.282 local terms energy: -152.530643 where: bonds (distance) C4'-P energy: -39.139 bonds (distance) P-C4' energy: -14.706 flat angles C4'-P-C4' energy: -34.087 flat angles P-C4'-P energy: -25.414 tors. eta vs tors. theta energy: -39.185 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. 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: -548.382770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.382770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.382770 (E_RNA) where: Base-Base interactions energy: -392.249 where: short stacking energy: -153.280 Base-Backbone interact. energy: -0.097 local terms energy: -156.037318 where: bonds (distance) C4'-P energy: -37.443 bonds (distance) P-C4' energy: -15.650 flat angles C4'-P-C4' energy: -33.580 flat angles P-C4'-P energy: -26.396 tors. eta vs tors. theta energy: -42.968 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 15 Temperature: 1.300000 Total energy: -542.920930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.920930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.920930 (E_RNA) where: Base-Base interactions energy: -387.165 where: short stacking energy: -148.550 Base-Backbone interact. energy: 1.381 local terms energy: -157.137070 where: bonds (distance) C4'-P energy: -36.093 bonds (distance) P-C4' energy: -15.396 flat angles C4'-P-C4' energy: -36.186 flat angles P-C4'-P energy: -26.641 tors. eta vs tors. theta energy: -42.821 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 15 Temperature: 1.350000 Total energy: -547.779020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.779020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.779020 (E_RNA) where: Base-Base interactions energy: -391.909 where: short stacking energy: -149.518 Base-Backbone interact. energy: 1.443 local terms energy: -157.312774 where: bonds (distance) C4'-P energy: -37.549 bonds (distance) P-C4' energy: -14.451 flat angles C4'-P-C4' energy: -35.306 flat angles P-C4'-P energy: -28.077 tors. eta vs tors. theta energy: -41.929 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 16 Temperature: 0.900000 Total energy: -557.596501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.596501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.596501 (E_RNA) where: Base-Base interactions energy: -394.762 where: short stacking energy: -155.421 Base-Backbone interact. energy: 1.737 local terms energy: -164.571360 where: bonds (distance) C4'-P energy: -39.459 bonds (distance) P-C4' energy: -15.188 flat angles C4'-P-C4' energy: -35.268 flat angles P-C4'-P energy: -28.877 tors. eta vs tors. theta energy: -45.780 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 16 Temperature: 0.950000 Total energy: -549.578827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.578827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.578827 (E_RNA) where: Base-Base interactions energy: -390.343 where: short stacking energy: -147.200 Base-Backbone interact. energy: -0.965 local terms energy: -158.271107 where: bonds (distance) C4'-P energy: -40.100 bonds (distance) P-C4' energy: -15.653 flat angles C4'-P-C4' energy: -35.305 flat angles P-C4'-P energy: -27.940 tors. eta vs tors. theta energy: -39.272 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 16 Temperature: 1.000000 Total energy: -559.331911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.331911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.331911 (E_RNA) where: Base-Base interactions energy: -397.671 where: short stacking energy: -154.914 Base-Backbone interact. energy: 1.453 local terms energy: -163.113619 where: bonds (distance) C4'-P energy: -39.165 bonds (distance) P-C4' energy: -14.878 flat angles C4'-P-C4' energy: -36.383 flat angles P-C4'-P energy: -29.226 tors. eta vs tors. theta energy: -43.462 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 16 Temperature: 1.050000 Total energy: -549.753977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.753977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.753977 (E_RNA) where: Base-Base interactions energy: -387.430 where: short stacking energy: -151.724 Base-Backbone interact. energy: 1.420 local terms energy: -163.743739 where: bonds (distance) C4'-P energy: -39.521 bonds (distance) P-C4' energy: -15.653 flat angles C4'-P-C4' energy: -36.231 flat angles P-C4'-P energy: -28.997 tors. eta vs tors. theta energy: -43.342 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 16 Temperature: 1.100000 Total energy: -551.562279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.562279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.562279 (E_RNA) where: Base-Base interactions energy: -388.846 where: short stacking energy: -153.163 Base-Backbone interact. energy: 0.986 local terms energy: -163.703040 where: bonds (distance) C4'-P energy: -39.156 bonds (distance) P-C4' energy: -15.184 flat angles C4'-P-C4' energy: -35.257 flat angles P-C4'-P energy: -28.441 tors. eta vs tors. theta energy: -45.665 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 16 Temperature: 1.150000 Total energy: -544.677133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.677133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.677133 (E_RNA) where: Base-Base interactions energy: -388.740 where: short stacking energy: -147.551 Base-Backbone interact. energy: 1.065 local terms energy: -157.001702 where: bonds (distance) C4'-P energy: -39.876 bonds (distance) P-C4' energy: -14.923 flat angles C4'-P-C4' energy: -34.118 flat angles P-C4'-P energy: -28.263 tors. eta vs tors. theta energy: -39.821 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 16 Temperature: 1.200000 Total energy: -551.137812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.137812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.137812 (E_RNA) where: Base-Base interactions energy: -392.351 where: short stacking energy: -152.363 Base-Backbone interact. energy: 1.360 local terms energy: -160.147260 where: bonds (distance) C4'-P energy: -38.961 bonds (distance) P-C4' energy: -14.635 flat angles C4'-P-C4' energy: -35.230 flat angles P-C4'-P energy: -26.263 tors. eta vs tors. theta energy: -45.058 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 16 Temperature: 1.250000 Total energy: -552.089655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.089655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.089655 (E_RNA) where: Base-Base interactions energy: -395.460 where: short stacking energy: -151.698 Base-Backbone interact. energy: 0.716 local terms energy: -157.345969 where: bonds (distance) C4'-P energy: -37.674 bonds (distance) P-C4' energy: -15.392 flat angles C4'-P-C4' energy: -33.893 flat angles P-C4'-P energy: -27.011 tors. eta vs tors. theta energy: -43.375 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 16 Temperature: 1.300000 Total energy: -542.447508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.447508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.447508 (E_RNA) where: Base-Base interactions energy: -385.785 where: short stacking energy: -142.660 Base-Backbone interact. energy: 1.391 local terms energy: -158.053134 where: bonds (distance) C4'-P energy: -36.706 bonds (distance) P-C4' energy: -14.970 flat angles C4'-P-C4' energy: -32.408 flat angles P-C4'-P energy: -30.095 tors. eta vs tors. theta energy: -43.875 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 16 Temperature: 1.350000 Total energy: -542.911089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.911089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.911089 (E_RNA) where: Base-Base interactions energy: -386.340 where: short stacking energy: -145.727 Base-Backbone interact. energy: 0.809 local terms energy: -157.380197 where: bonds (distance) C4'-P energy: -39.583 bonds (distance) P-C4' energy: -11.315 flat angles C4'-P-C4' energy: -33.653 flat angles P-C4'-P energy: -28.159 tors. eta vs tors. theta energy: -44.671 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 17 Temperature: 0.900000 Total energy: -558.861547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.861547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.861547 (E_RNA) where: Base-Base interactions energy: -398.269 where: short stacking energy: -156.005 Base-Backbone interact. energy: -0.061 local terms energy: -160.531813 where: bonds (distance) C4'-P energy: -37.815 bonds (distance) P-C4' energy: -14.905 flat angles C4'-P-C4' energy: -34.398 flat angles P-C4'-P energy: -29.802 tors. eta vs tors. theta energy: -43.611 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 17 Temperature: 0.950000 Total energy: -555.547778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.547778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.547778 (E_RNA) where: Base-Base interactions energy: -391.957 where: short stacking energy: -156.297 Base-Backbone interact. energy: 1.089 local terms energy: -164.679576 where: bonds (distance) C4'-P energy: -39.661 bonds (distance) P-C4' energy: -15.650 flat angles C4'-P-C4' energy: -36.837 flat angles P-C4'-P energy: -27.339 tors. eta vs tors. theta energy: -45.192 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 17 Temperature: 1.000000 Total energy: -556.307585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.307585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.307585 (E_RNA) where: Base-Base interactions energy: -394.980 where: short stacking energy: -152.930 Base-Backbone interact. energy: 1.361 local terms energy: -162.688743 where: bonds (distance) C4'-P energy: -38.278 bonds (distance) P-C4' energy: -15.421 flat angles C4'-P-C4' energy: -34.702 flat angles P-C4'-P energy: -28.511 tors. eta vs tors. theta energy: -45.778 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 17 Temperature: 1.050000 Total energy: -549.457824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.457824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.457824 (E_RNA) where: Base-Base interactions energy: -391.288 where: short stacking energy: -150.714 Base-Backbone interact. energy: 1.231 local terms energy: -159.400774 where: bonds (distance) C4'-P energy: -38.279 bonds (distance) P-C4' energy: -15.181 flat angles C4'-P-C4' energy: -36.001 flat angles P-C4'-P energy: -28.090 tors. eta vs tors. theta energy: -41.849 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 17 Temperature: 1.100000 Total energy: -551.789018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.789018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.789018 (E_RNA) where: Base-Base interactions energy: -388.184 where: short stacking energy: -150.051 Base-Backbone interact. energy: 1.449 local terms energy: -165.053771 where: bonds (distance) C4'-P energy: -39.405 bonds (distance) P-C4' energy: -14.927 flat angles C4'-P-C4' energy: -35.404 flat angles P-C4'-P energy: -29.418 tors. eta vs tors. theta energy: -45.900 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 17 Temperature: 1.150000 Total energy: -553.114457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.114457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.114457 (E_RNA) where: Base-Base interactions energy: -394.582 where: short stacking energy: -152.860 Base-Backbone interact. energy: 1.349 local terms energy: -159.880631 where: bonds (distance) C4'-P energy: -38.482 bonds (distance) P-C4' energy: -15.396 flat angles C4'-P-C4' energy: -35.617 flat angles P-C4'-P energy: -27.406 tors. eta vs tors. theta energy: -42.980 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 17 Temperature: 1.200000 Total energy: -551.322654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.322654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.322654 (E_RNA) where: Base-Base interactions energy: -394.723 where: short stacking energy: -149.243 Base-Backbone interact. energy: 1.446 local terms energy: -158.045964 where: bonds (distance) C4'-P energy: -36.610 bonds (distance) P-C4' energy: -15.392 flat angles C4'-P-C4' energy: -36.627 flat angles P-C4'-P energy: -27.284 tors. eta vs tors. theta energy: -42.132 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 17 Temperature: 1.250000 Total energy: -553.475734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.475734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.475734 (E_RNA) where: Base-Base interactions energy: -395.283 where: short stacking energy: -153.674 Base-Backbone interact. energy: 1.187 local terms energy: -159.379427 where: bonds (distance) C4'-P energy: -37.827 bonds (distance) P-C4' energy: -14.970 flat angles C4'-P-C4' energy: -36.024 flat angles P-C4'-P energy: -26.593 tors. eta vs tors. theta energy: -43.965 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 17 Temperature: 1.300000 Total energy: -545.100762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.100762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.100762 (E_RNA) where: Base-Base interactions energy: -381.947 where: short stacking energy: -149.026 Base-Backbone interact. energy: 1.447 local terms energy: -164.600508 where: bonds (distance) C4'-P energy: -39.467 bonds (distance) P-C4' energy: -14.970 flat angles C4'-P-C4' energy: -36.782 flat angles P-C4'-P energy: -29.782 tors. eta vs tors. theta energy: -43.600 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 17 Temperature: 1.350000 Total energy: -549.537803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.537803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.537803 (E_RNA) where: Base-Base interactions energy: -392.202 where: short stacking energy: -148.603 Base-Backbone interact. energy: 0.343 local terms energy: -157.678449 where: bonds (distance) C4'-P energy: -36.180 bonds (distance) P-C4' energy: -13.427 flat angles C4'-P-C4' energy: -35.628 flat angles P-C4'-P energy: -29.207 tors. eta vs tors. theta energy: -43.237 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 18 Temperature: 0.900000 Total energy: -559.516256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.516256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.516256 (E_RNA) where: Base-Base interactions energy: -396.179 where: short stacking energy: -157.754 Base-Backbone interact. energy: 1.452 local terms energy: -164.789024 where: bonds (distance) C4'-P energy: -39.119 bonds (distance) P-C4' energy: -14.734 flat angles C4'-P-C4' energy: -34.140 flat angles P-C4'-P energy: -29.644 tors. eta vs tors. theta energy: -47.152 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 18 Temperature: 0.950000 Total energy: -555.476431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.476431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.476431 (E_RNA) where: Base-Base interactions energy: -394.513 where: short stacking energy: -157.892 Base-Backbone interact. energy: 1.431 local terms energy: -162.394333 where: bonds (distance) C4'-P energy: -39.139 bonds (distance) P-C4' energy: -13.402 flat angles C4'-P-C4' energy: -35.768 flat angles P-C4'-P energy: -27.463 tors. eta vs tors. theta energy: -46.623 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 18 Temperature: 1.000000 Total energy: -556.419045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.419045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.419045 (E_RNA) where: Base-Base interactions energy: -392.906 where: short stacking energy: -155.656 Base-Backbone interact. energy: 1.082 local terms energy: -164.595402 where: bonds (distance) C4'-P energy: -39.359 bonds (distance) P-C4' energy: -15.417 flat angles C4'-P-C4' energy: -34.867 flat angles P-C4'-P energy: -29.185 tors. eta vs tors. theta energy: -45.767 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 18 Temperature: 1.050000 Total energy: -555.414951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.414951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.414951 (E_RNA) where: Base-Base interactions energy: -393.399 where: short stacking energy: -151.903 Base-Backbone interact. energy: 1.075 local terms energy: -163.090980 where: bonds (distance) C4'-P energy: -39.574 bonds (distance) P-C4' energy: -15.399 flat angles C4'-P-C4' energy: -34.054 flat angles P-C4'-P energy: -28.470 tors. eta vs tors. theta energy: -45.593 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 18 Temperature: 1.100000 Total energy: -545.714911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.714911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.714911 (E_RNA) where: Base-Base interactions energy: -387.714 where: short stacking energy: -143.147 Base-Backbone interact. energy: 2.105 local terms energy: -160.105819 where: bonds (distance) C4'-P energy: -39.475 bonds (distance) P-C4' energy: -15.414 flat angles C4'-P-C4' energy: -34.030 flat angles P-C4'-P energy: -29.642 tors. eta vs tors. theta energy: -41.545 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 18 Temperature: 1.150000 Total energy: -553.164309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.164309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.164309 (E_RNA) where: Base-Base interactions energy: -395.892 where: short stacking energy: -146.600 Base-Backbone interact. energy: 1.169 local terms energy: -158.441054 where: bonds (distance) C4'-P energy: -38.605 bonds (distance) P-C4' energy: -15.392 flat angles C4'-P-C4' energy: -35.610 flat angles P-C4'-P energy: -27.088 tors. eta vs tors. theta energy: -41.745 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 18 Temperature: 1.200000 Total energy: -552.095848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.095848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.095848 (E_RNA) where: Base-Base interactions energy: -391.214 where: short stacking energy: -151.904 Base-Backbone interact. energy: 1.377 local terms energy: -162.259057 where: bonds (distance) C4'-P energy: -39.281 bonds (distance) P-C4' energy: -14.967 flat angles C4'-P-C4' energy: -35.257 flat angles P-C4'-P energy: -29.564 tors. eta vs tors. theta energy: -43.191 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 18 Temperature: 1.250000 Total energy: -548.092994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.092994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.092994 (E_RNA) where: Base-Base interactions energy: -390.341 where: short stacking energy: -152.406 Base-Backbone interact. energy: 1.452 local terms energy: -159.203928 where: bonds (distance) C4'-P energy: -36.783 bonds (distance) P-C4' energy: -12.120 flat angles C4'-P-C4' energy: -36.200 flat angles P-C4'-P energy: -28.523 tors. eta vs tors. theta energy: -45.578 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 18 Temperature: 1.300000 Total energy: -561.004826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.004826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.004826 (E_RNA) where: Base-Base interactions energy: -401.249 where: short stacking energy: -154.203 Base-Backbone interact. energy: 1.456 local terms energy: -161.211780 where: bonds (distance) C4'-P energy: -39.359 bonds (distance) P-C4' energy: -14.613 flat angles C4'-P-C4' energy: -35.670 flat angles P-C4'-P energy: -29.076 tors. eta vs tors. theta energy: -42.493 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 18 Temperature: 1.350000 Total energy: -547.685230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.685230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.685230 (E_RNA) where: Base-Base interactions energy: -385.915 where: short stacking energy: -150.875 Base-Backbone interact. energy: 1.213 local terms energy: -162.982734 where: bonds (distance) C4'-P energy: -39.031 bonds (distance) P-C4' energy: -15.421 flat angles C4'-P-C4' energy: -33.626 flat angles P-C4'-P energy: -27.902 tors. eta vs tors. theta energy: -47.002 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 19 Temperature: 0.900000 Total energy: -559.534411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.534411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.534411 (E_RNA) where: Base-Base interactions energy: -398.088 where: short stacking energy: -154.267 Base-Backbone interact. energy: 1.179 local terms energy: -162.625926 where: bonds (distance) C4'-P energy: -38.163 bonds (distance) P-C4' energy: -15.166 flat angles C4'-P-C4' energy: -35.804 flat angles P-C4'-P energy: -30.283 tors. eta vs tors. theta energy: -43.209 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 19 Temperature: 0.950000 Total energy: -558.811078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.811078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.811078 (E_RNA) where: Base-Base interactions energy: -397.015 where: short stacking energy: -153.624 Base-Backbone interact. energy: -0.231 local terms energy: -161.565330 where: bonds (distance) C4'-P energy: -39.661 bonds (distance) P-C4' energy: -14.377 flat angles C4'-P-C4' energy: -35.518 flat angles P-C4'-P energy: -28.997 tors. eta vs tors. theta energy: -43.013 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 19 Temperature: 1.000000 Total energy: -554.786126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.786126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.786126 (E_RNA) where: Base-Base interactions energy: -393.574 where: short stacking energy: -153.953 Base-Backbone interact. energy: 0.293 local terms energy: -161.504792 where: bonds (distance) C4'-P energy: -39.459 bonds (distance) P-C4' energy: -14.948 flat angles C4'-P-C4' energy: -33.472 flat angles P-C4'-P energy: -29.505 tors. eta vs tors. theta energy: -44.121 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 19 Temperature: 1.050000 Total energy: -552.193790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.193790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.193790 (E_RNA) where: Base-Base interactions energy: -391.574 where: short stacking energy: -151.606 Base-Backbone interact. energy: 0.550 local terms energy: -161.169053 where: bonds (distance) C4'-P energy: -39.868 bonds (distance) P-C4' energy: -14.709 flat angles C4'-P-C4' energy: -36.024 flat angles P-C4'-P energy: -27.296 tors. eta vs tors. theta energy: -43.272 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 19 Temperature: 1.100000 Total energy: -541.713304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.713304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.713304 (E_RNA) where: Base-Base interactions energy: -386.919 where: short stacking energy: -143.473 Base-Backbone interact. energy: 0.472 local terms energy: -155.266687 where: bonds (distance) C4'-P energy: -37.786 bonds (distance) P-C4' energy: -15.653 flat angles C4'-P-C4' energy: -34.361 flat angles P-C4'-P energy: -30.061 tors. eta vs tors. theta energy: -37.405 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 19 Temperature: 1.150000 Total energy: -546.872710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.872710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.872710 (E_RNA) where: Base-Base interactions energy: -389.585 where: short stacking energy: -150.606 Base-Backbone interact. energy: 1.433 local terms energy: -158.720597 where: bonds (distance) C4'-P energy: -39.583 bonds (distance) P-C4' energy: -15.414 flat angles C4'-P-C4' energy: -34.765 flat angles P-C4'-P energy: -27.810 tors. eta vs tors. theta energy: -41.150 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 19 Temperature: 1.200000 Total energy: -545.944415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.944415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.944415 (E_RNA) where: Base-Base interactions energy: -388.007 where: short stacking energy: -152.378 Base-Backbone interact. energy: 1.420 local terms energy: -159.356724 where: bonds (distance) C4'-P energy: -37.629 bonds (distance) P-C4' energy: -14.967 flat angles C4'-P-C4' energy: -36.043 flat angles P-C4'-P energy: -28.080 tors. eta vs tors. theta energy: -42.638 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 19 Temperature: 1.250000 Total energy: -544.959397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.959397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.959397 (E_RNA) where: Base-Base interactions energy: -387.220 where: short stacking energy: -150.377 Base-Backbone interact. energy: 1.343 local terms energy: -159.082134 where: bonds (distance) C4'-P energy: -38.038 bonds (distance) P-C4' energy: -15.396 flat angles C4'-P-C4' energy: -35.865 flat angles P-C4'-P energy: -25.791 tors. eta vs tors. theta energy: -43.992 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 19 Temperature: 1.300000 Total energy: -545.138994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.138994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.138994 (E_RNA) where: Base-Base interactions energy: -389.578 where: short stacking energy: -147.273 Base-Backbone interact. energy: 1.234 local terms energy: -156.794382 where: bonds (distance) C4'-P energy: -39.139 bonds (distance) P-C4' energy: -15.392 flat angles C4'-P-C4' energy: -35.193 flat angles P-C4'-P energy: -25.466 tors. eta vs tors. theta energy: -41.604 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 19 Temperature: 1.350000 Total energy: -535.868292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.868292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.868292 (E_RNA) where: Base-Base interactions energy: -383.856 where: short stacking energy: -142.534 Base-Backbone interact. energy: 1.395 local terms energy: -153.407519 where: bonds (distance) C4'-P energy: -39.131 bonds (distance) P-C4' energy: -13.853 flat angles C4'-P-C4' energy: -34.406 flat angles P-C4'-P energy: -27.914 tors. eta vs tors. theta energy: -38.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 20 Temperature: 0.900000 Total energy: -563.696888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.696888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.696888 (E_RNA) where: Base-Base interactions energy: -404.215 where: short stacking energy: -153.071 Base-Backbone interact. energy: 1.044 local terms energy: -160.525000 where: bonds (distance) C4'-P energy: -39.752 bonds (distance) P-C4' energy: -13.243 flat angles C4'-P-C4' energy: -35.741 flat angles P-C4'-P energy: -29.378 tors. eta vs tors. theta energy: -42.411 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 20 Temperature: 0.950000 Total energy: -560.265526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.265526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.265526 (E_RNA) where: Base-Base interactions energy: -401.709 where: short stacking energy: -155.407 Base-Backbone interact. energy: 1.449 local terms energy: -160.005745 where: bonds (distance) C4'-P energy: -38.924 bonds (distance) P-C4' energy: -14.247 flat angles C4'-P-C4' energy: -36.114 flat angles P-C4'-P energy: -29.443 tors. eta vs tors. theta energy: -41.278 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 20 Temperature: 1.000000 Total energy: -556.487082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.487082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.487082 (E_RNA) where: Base-Base interactions energy: -395.269 where: short stacking energy: -151.727 Base-Backbone interact. energy: 1.436 local terms energy: -162.653503 where: bonds (distance) C4'-P energy: -39.760 bonds (distance) P-C4' energy: -14.737 flat angles C4'-P-C4' energy: -34.514 flat angles P-C4'-P energy: -29.036 tors. eta vs tors. theta energy: -44.605 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 20 Temperature: 1.050000 Total energy: -557.382361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.382361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.382361 (E_RNA) where: Base-Base interactions energy: -400.333 where: short stacking energy: -152.103 Base-Backbone interact. energy: 1.066 local terms energy: -158.115766 where: bonds (distance) C4'-P energy: -40.001 bonds (distance) P-C4' energy: -12.713 flat angles C4'-P-C4' energy: -34.450 flat angles P-C4'-P energy: -29.002 tors. eta vs tors. theta energy: -41.951 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 20 Temperature: 1.100000 Total energy: -550.079678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.079678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.079678 (E_RNA) where: Base-Base interactions energy: -395.408 where: short stacking energy: -149.708 Base-Backbone interact. energy: 1.444 local terms energy: -156.115613 where: bonds (distance) C4'-P energy: -39.057 bonds (distance) P-C4' energy: -15.647 flat angles C4'-P-C4' energy: -34.017 flat angles P-C4'-P energy: -25.886 tors. eta vs tors. theta energy: -41.509 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 20 Temperature: 1.150000 Total energy: -550.104523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.104523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.104523 (E_RNA) where: Base-Base interactions energy: -389.947 where: short stacking energy: -154.761 Base-Backbone interact. energy: 1.395 local terms energy: -161.552862 where: bonds (distance) C4'-P energy: -39.794 bonds (distance) P-C4' energy: -14.709 flat angles C4'-P-C4' energy: -36.500 flat angles P-C4'-P energy: -27.510 tors. eta vs tors. theta energy: -43.041 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 20 Temperature: 1.200000 Total energy: -547.857491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.857491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.857491 (E_RNA) where: Base-Base interactions energy: -392.184 where: short stacking energy: -150.895 Base-Backbone interact. energy: 1.453 local terms energy: -157.126156 where: bonds (distance) C4'-P energy: -39.040 bonds (distance) P-C4' energy: -14.215 flat angles C4'-P-C4' energy: -32.637 flat angles P-C4'-P energy: -27.745 tors. eta vs tors. theta energy: -43.490 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 20 Temperature: 1.250000 Total energy: -543.636844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.636844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.636844 (E_RNA) where: Base-Base interactions energy: -386.782 where: short stacking energy: -143.129 Base-Backbone interact. energy: 1.384 local terms energy: -158.239011 where: bonds (distance) C4'-P energy: -39.645 bonds (distance) P-C4' energy: -14.930 flat angles C4'-P-C4' energy: -34.273 flat angles P-C4'-P energy: -28.441 tors. eta vs tors. theta energy: -40.950 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 20 Temperature: 1.300000 Total energy: -546.150899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.150899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.150899 (E_RNA) where: Base-Base interactions energy: -393.118 where: short stacking energy: -148.312 Base-Backbone interact. energy: 2.924 local terms energy: -155.957260 where: bonds (distance) C4'-P energy: -39.876 bonds (distance) P-C4' energy: -13.881 flat angles C4'-P-C4' energy: -30.517 flat angles P-C4'-P energy: -28.248 tors. eta vs tors. theta energy: -43.436 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 20 Temperature: 1.350000 Total energy: -544.488462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.488462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.488462 (E_RNA) where: Base-Base interactions energy: -388.049 where: short stacking energy: -147.221 Base-Backbone interact. energy: 1.456 local terms energy: -157.896320 where: bonds (distance) C4'-P energy: -38.490 bonds (distance) P-C4' energy: -15.424 flat angles C4'-P-C4' energy: -36.437 flat angles P-C4'-P energy: -24.997 tors. eta vs tors. theta energy: -42.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 21 Temperature: 0.900000 Total energy: -563.696621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.696621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.696621 (E_RNA) where: Base-Base interactions energy: -403.787 where: short stacking energy: -153.870 Base-Backbone interact. energy: 1.443 local terms energy: -161.353072 where: bonds (distance) C4'-P energy: -39.521 bonds (distance) P-C4' energy: -15.417 flat angles C4'-P-C4' energy: -36.235 flat angles P-C4'-P energy: -28.262 tors. eta vs tors. theta energy: -41.918 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 21 Temperature: 0.950000 Total energy: -554.938237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.938237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.938237 (E_RNA) where: Base-Base interactions energy: -396.969 where: short stacking energy: -150.617 Base-Backbone interact. energy: 1.337 local terms energy: -159.306048 where: bonds (distance) C4'-P energy: -38.494 bonds (distance) P-C4' energy: -14.346 flat angles C4'-P-C4' energy: -36.423 flat angles P-C4'-P energy: -27.668 tors. eta vs tors. theta energy: -42.374 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 21 Temperature: 1.000000 Total energy: -556.707405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.707405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.707405 (E_RNA) where: Base-Base interactions energy: -394.427 where: short stacking energy: -157.182 Base-Backbone interact. energy: 1.432 local terms energy: -163.712415 where: bonds (distance) C4'-P energy: -40.125 bonds (distance) P-C4' energy: -14.476 flat angles C4'-P-C4' energy: -34.295 flat angles P-C4'-P energy: -28.548 tors. eta vs tors. theta energy: -46.268 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 21 Temperature: 1.050000 Total energy: -557.993689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.993689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.993689 (E_RNA) where: Base-Base interactions energy: -397.427 where: short stacking energy: -154.937 Base-Backbone interact. energy: 1.455 local terms energy: -162.021259 where: bonds (distance) C4'-P energy: -38.742 bonds (distance) P-C4' energy: -14.642 flat angles C4'-P-C4' energy: -35.567 flat angles P-C4'-P energy: -28.931 tors. eta vs tors. theta energy: -44.138 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 21 Temperature: 1.100000 Total energy: -554.741993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.741993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.741993 (E_RNA) where: Base-Base interactions energy: -396.600 where: short stacking energy: -152.197 Base-Backbone interact. energy: 1.185 local terms energy: -159.327062 where: bonds (distance) C4'-P energy: -38.287 bonds (distance) P-C4' energy: -14.706 flat angles C4'-P-C4' energy: -35.747 flat angles P-C4'-P energy: -27.502 tors. eta vs tors. theta energy: -43.087 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 21 Temperature: 1.150000 Total energy: -545.708793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.708793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.708793 (E_RNA) where: Base-Base interactions energy: -390.073 where: short stacking energy: -149.523 Base-Backbone interact. energy: 1.631 local terms energy: -157.266401 where: bonds (distance) C4'-P energy: -37.471 bonds (distance) P-C4' energy: -14.117 flat angles C4'-P-C4' energy: -35.379 flat angles P-C4'-P energy: -28.154 tors. eta vs tors. theta energy: -42.145 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 21 Temperature: 1.200000 Total energy: -540.612152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.612152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.612152 (E_RNA) where: Base-Base interactions energy: -384.649 where: short stacking energy: -143.623 Base-Backbone interact. energy: 1.326 local terms energy: -157.289472 where: bonds (distance) C4'-P energy: -39.984 bonds (distance) P-C4' energy: -12.574 flat angles C4'-P-C4' energy: -36.200 flat angles P-C4'-P energy: -28.069 tors. eta vs tors. theta energy: -40.463 Dist. restrs. and SS energy: 0.000 (S_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: -542.068923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.068923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.068923 (E_RNA) where: Base-Base interactions energy: -388.702 where: short stacking energy: -143.748 Base-Backbone interact. energy: 1.415 local terms energy: -154.781863 where: bonds (distance) C4'-P energy: -38.626 bonds (distance) P-C4' energy: -14.730 flat angles C4'-P-C4' energy: -34.158 flat angles P-C4'-P energy: -27.629 tors. eta vs tors. theta energy: -39.638 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 21 Temperature: 1.300000 Total energy: -545.555049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.555049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.555049 (E_RNA) where: Base-Base interactions energy: -384.998 where: short stacking energy: -144.075 Base-Backbone interact. energy: 1.426 local terms energy: -161.982993 where: bonds (distance) C4'-P energy: -39.405 bonds (distance) P-C4' energy: -15.653 flat angles C4'-P-C4' energy: -36.409 flat angles P-C4'-P energy: -28.408 tors. eta vs tors. theta energy: -42.108 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 21 Temperature: 1.350000 Total energy: -545.410493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.410493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.410493 (E_RNA) where: Base-Base interactions energy: -390.711 where: short stacking energy: -148.355 Base-Backbone interact. energy: 1.417 local terms energy: -156.115832 where: bonds (distance) C4'-P energy: -39.868 bonds (distance) P-C4' energy: -14.730 flat angles C4'-P-C4' energy: -32.111 flat angles P-C4'-P energy: -28.792 tors. eta vs tors. theta energy: -40.614 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 22 Temperature: 0.900000 Total energy: -554.607124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.607124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.607124 (E_RNA) where: Base-Base interactions energy: -393.079 where: short stacking energy: -154.992 Base-Backbone interact. energy: 1.680 local terms energy: -163.207930 where: bonds (distance) C4'-P energy: -39.574 bonds (distance) P-C4' energy: -14.927 flat angles C4'-P-C4' energy: -35.740 flat angles P-C4'-P energy: -29.344 tors. eta vs tors. theta energy: -43.623 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 22 Temperature: 0.950000 Total energy: -556.622589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.622589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.622589 (E_RNA) where: Base-Base interactions energy: -398.669 where: short stacking energy: -149.886 Base-Backbone interact. energy: 0.592 local terms energy: -158.545250 where: bonds (distance) C4'-P energy: -38.700 bonds (distance) P-C4' energy: -15.650 flat angles C4'-P-C4' energy: -34.463 flat angles P-C4'-P energy: -27.534 tors. eta vs tors. theta energy: -42.197 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 22 Temperature: 1.000000 Total energy: -550.126187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.126187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.126187 (E_RNA) where: Base-Base interactions energy: -390.156 where: short stacking energy: -151.769 Base-Backbone interact. energy: 1.451 local terms energy: -161.421379 where: bonds (distance) C4'-P energy: -39.041 bonds (distance) P-C4' energy: -14.712 flat angles C4'-P-C4' energy: -34.342 flat angles P-C4'-P energy: -28.535 tors. eta vs tors. theta energy: -44.790 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 22 Temperature: 1.050000 Total energy: -555.042491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.042491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.042491 (E_RNA) where: Base-Base interactions energy: -393.518 where: short stacking energy: -151.953 Base-Backbone interact. energy: 1.451 local terms energy: -162.975387 where: bonds (distance) C4'-P energy: -39.103 bonds (distance) P-C4' energy: -14.085 flat angles C4'-P-C4' energy: -35.781 flat angles P-C4'-P energy: -29.717 tors. eta vs tors. theta energy: -44.290 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 22 Temperature: 1.100000 Total energy: -553.226016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.226016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.226016 (E_RNA) where: Base-Base interactions energy: -393.498 where: short stacking energy: -153.405 Base-Backbone interact. energy: 1.435 local terms energy: -161.162993 where: bonds (distance) C4'-P energy: -39.661 bonds (distance) P-C4' energy: -14.346 flat angles C4'-P-C4' energy: -35.351 flat angles P-C4'-P energy: -25.636 tors. eta vs tors. theta energy: -46.168 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 22 Temperature: 1.150000 Total energy: -549.572282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.572282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.572282 (E_RNA) where: Base-Base interactions energy: -392.056 where: short stacking energy: -150.889 Base-Backbone interact. energy: 1.439 local terms energy: -158.954899 where: bonds (distance) C4'-P energy: -39.645 bonds (distance) P-C4' energy: -14.114 flat angles C4'-P-C4' energy: -35.144 flat angles P-C4'-P energy: -26.138 tors. eta vs tors. theta energy: -43.916 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 22 Temperature: 1.200000 Total energy: -541.397547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.397547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.397547 (E_RNA) where: Base-Base interactions energy: -383.199 where: short stacking energy: -148.965 Base-Backbone interact. energy: 1.404 local terms energy: -159.603140 where: bonds (distance) C4'-P energy: -39.574 bonds (distance) P-C4' energy: -14.635 flat angles C4'-P-C4' energy: -34.462 flat angles P-C4'-P energy: -26.920 tors. eta vs tors. theta energy: -44.012 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 22 Temperature: 1.250000 Total energy: -543.374687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.374687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.374687 (E_RNA) where: Base-Base interactions energy: -388.093 where: short stacking energy: -147.346 Base-Backbone interact. energy: 1.282 local terms energy: -156.564023 where: bonds (distance) C4'-P energy: -37.807 bonds (distance) P-C4' energy: -13.666 flat angles C4'-P-C4' energy: -35.511 flat angles P-C4'-P energy: -27.924 tors. eta vs tors. theta energy: -41.655 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 22 Temperature: 1.300000 Total energy: -544.080356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.080356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.080356 (E_RNA) where: Base-Base interactions energy: -390.067 where: short stacking energy: -146.034 Base-Backbone interact. energy: 1.170 local terms energy: -155.183124 where: bonds (distance) C4'-P energy: -39.992 bonds (distance) P-C4' energy: -13.819 flat angles C4'-P-C4' energy: -35.541 flat angles P-C4'-P energy: -27.538 tors. eta vs tors. theta energy: -38.293 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 22 Temperature: 1.350000 Total energy: -545.620637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.620637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.620637 (E_RNA) where: Base-Base interactions energy: -386.470 where: short stacking energy: -149.824 Base-Backbone interact. energy: 1.456 local terms energy: -160.606538 where: bonds (distance) C4'-P energy: -38.953 bonds (distance) P-C4' energy: -14.709 flat angles C4'-P-C4' energy: -34.358 flat angles P-C4'-P energy: -28.171 tors. eta vs tors. theta energy: -44.416 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 23 Temperature: 0.900000 Total energy: -550.834515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.834515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.834515 (E_RNA) where: Base-Base interactions energy: -391.421 where: short stacking energy: -153.945 Base-Backbone interact. energy: 0.746 local terms energy: -160.159404 where: bonds (distance) C4'-P energy: -38.552 bonds (distance) P-C4' energy: -14.473 flat angles C4'-P-C4' energy: -34.010 flat angles P-C4'-P energy: -29.504 tors. eta vs tors. theta energy: -43.621 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 23 Temperature: 0.950000 Total energy: -558.129595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.129595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.129595 (E_RNA) where: Base-Base interactions energy: -398.685 where: short stacking energy: -149.200 Base-Backbone interact. energy: 1.448 local terms energy: -160.891845 where: bonds (distance) C4'-P energy: -39.413 bonds (distance) P-C4' energy: -15.417 flat angles C4'-P-C4' energy: -36.112 flat angles P-C4'-P energy: -27.831 tors. eta vs tors. theta energy: -42.119 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 23 Temperature: 1.000000 Total energy: -557.537001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.537001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.537001 (E_RNA) where: Base-Base interactions energy: -395.429 where: short stacking energy: -155.550 Base-Backbone interact. energy: 0.854 local terms energy: -162.962122 where: bonds (distance) C4'-P energy: -39.868 bonds (distance) P-C4' energy: -15.421 flat angles C4'-P-C4' energy: -32.608 flat angles P-C4'-P energy: -29.485 tors. eta vs tors. theta energy: -45.581 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 23 Temperature: 1.050000 Total energy: -557.040769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.040769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.040769 (E_RNA) where: Base-Base interactions energy: -393.245 where: short stacking energy: -156.195 Base-Backbone interact. energy: 1.449 local terms energy: -165.244978 where: bonds (distance) C4'-P energy: -39.475 bonds (distance) P-C4' energy: -14.473 flat angles C4'-P-C4' energy: -34.722 flat angles P-C4'-P energy: -29.640 tors. eta vs tors. theta energy: -46.935 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 23 Temperature: 1.100000 Total energy: -552.009261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.009261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.009261 (E_RNA) where: Base-Base interactions energy: -394.356 where: short stacking energy: -151.949 Base-Backbone interact. energy: 1.266 local terms energy: -158.919455 where: bonds (distance) C4'-P energy: -39.591 bonds (distance) P-C4' energy: -13.694 flat angles C4'-P-C4' energy: -35.081 flat angles P-C4'-P energy: -26.327 tors. eta vs tors. theta energy: -44.227 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 23 Temperature: 1.150000 Total energy: -557.584514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.584514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.584514 (E_RNA) where: Base-Base interactions energy: -397.697 where: short stacking energy: -156.224 Base-Backbone interact. energy: 1.453 local terms energy: -161.340779 where: bonds (distance) C4'-P energy: -39.405 bonds (distance) P-C4' energy: -15.163 flat angles C4'-P-C4' energy: -36.003 flat angles P-C4'-P energy: -25.462 tors. eta vs tors. theta energy: -45.309 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 23 Temperature: 1.200000 Total energy: -549.935041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.935041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.935041 (E_RNA) where: Base-Base interactions energy: -393.553 where: short stacking energy: -145.388 Base-Backbone interact. energy: 1.282 local terms energy: -157.663919 where: bonds (distance) C4'-P energy: -37.799 bonds (distance) P-C4' energy: -14.871 flat angles C4'-P-C4' energy: -34.446 flat angles P-C4'-P energy: -29.052 tors. eta vs tors. theta energy: -41.496 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 23 Temperature: 1.250000 Total energy: -545.572392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.572392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.572392 (E_RNA) where: Base-Base interactions energy: -390.499 where: short stacking energy: -148.755 Base-Backbone interact. energy: 1.396 local terms energy: -156.469165 where: bonds (distance) C4'-P energy: -38.543 bonds (distance) P-C4' energy: -15.160 flat angles C4'-P-C4' energy: -31.799 flat angles P-C4'-P energy: -28.622 tors. eta vs tors. theta energy: -42.345 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 23 Temperature: 1.300000 Total energy: -550.632320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.632320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.632320 (E_RNA) where: Base-Base interactions energy: -393.817 where: short stacking energy: -150.904 Base-Backbone interact. energy: 2.978 local terms energy: -159.793570 where: bonds (distance) C4'-P energy: -37.645 bonds (distance) P-C4' energy: -14.871 flat angles C4'-P-C4' energy: -36.080 flat angles P-C4'-P energy: -27.519 tors. eta vs tors. theta energy: -43.678 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 23 Temperature: 1.350000 Total energy: -545.653318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.653318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.653318 (E_RNA) where: Base-Base interactions energy: -393.822 where: short stacking energy: -143.489 Base-Backbone interact. energy: 1.144 local terms energy: -152.975247 where: bonds (distance) C4'-P energy: -37.302 bonds (distance) P-C4' energy: -14.952 flat angles C4'-P-C4' energy: -34.583 flat angles P-C4'-P energy: -26.560 tors. eta vs tors. theta energy: -39.580 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 24 Temperature: 0.900000 Total energy: -560.869172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.869172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.869172 (E_RNA) where: Base-Base interactions energy: -399.916 where: short stacking energy: -155.622 Base-Backbone interact. energy: 0.380 local terms energy: -161.333447 where: bonds (distance) C4'-P energy: -39.289 bonds (distance) P-C4' energy: -14.173 flat angles C4'-P-C4' energy: -35.730 flat angles P-C4'-P energy: -29.175 tors. eta vs tors. theta energy: -42.967 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 24 Temperature: 0.950000 Total energy: -550.779311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.779311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.779311 (E_RNA) where: Base-Base interactions energy: -391.052 where: short stacking energy: -153.260 Base-Backbone interact. energy: 1.380 local terms energy: -161.107598 where: bonds (distance) C4'-P energy: -39.467 bonds (distance) P-C4' energy: -14.473 flat angles C4'-P-C4' energy: -35.619 flat angles P-C4'-P energy: -29.107 tors. eta vs tors. theta energy: -42.442 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 24 Temperature: 1.000000 Total energy: -553.192100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.192100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.192100 (E_RNA) where: Base-Base interactions energy: -395.075 where: short stacking energy: -144.420 Base-Backbone interact. energy: 0.906 local terms energy: -159.022774 where: bonds (distance) C4'-P energy: -38.746 bonds (distance) P-C4' energy: -15.135 flat angles C4'-P-C4' energy: -36.208 flat angles P-C4'-P energy: -28.603 tors. eta vs tors. theta energy: -40.331 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 24 Temperature: 1.050000 Total energy: -558.594052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.594052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.594052 (E_RNA) where: Base-Base interactions energy: -398.975 where: short stacking energy: -155.115 Base-Backbone interact. energy: 1.041 local terms energy: -160.659835 where: bonds (distance) C4'-P energy: -39.653 bonds (distance) P-C4' energy: -14.617 flat angles C4'-P-C4' energy: -33.725 flat angles P-C4'-P energy: -29.416 tors. eta vs tors. theta energy: -43.250 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 24 Temperature: 1.100000 Total energy: -552.964220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.964220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.964220 (E_RNA) where: Base-Base interactions energy: -395.822 where: short stacking energy: -147.613 Base-Backbone interact. energy: 1.374 local terms energy: -158.515639 where: bonds (distance) C4'-P energy: -39.173 bonds (distance) P-C4' energy: -13.694 flat angles C4'-P-C4' energy: -33.929 flat angles P-C4'-P energy: -28.868 tors. eta vs tors. theta energy: -42.852 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 24 Temperature: 1.150000 Total energy: -549.996950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.996950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.996950 (E_RNA) where: Base-Base interactions energy: -390.684 where: short stacking energy: -146.102 Base-Backbone interact. energy: 0.714 local terms energy: -160.027247 where: bonds (distance) C4'-P energy: -39.111 bonds (distance) P-C4' energy: -15.417 flat angles C4'-P-C4' energy: -34.288 flat angles P-C4'-P energy: -28.496 tors. eta vs tors. theta energy: -42.715 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 24 Temperature: 1.200000 Total energy: -548.011499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.011499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.011499 (E_RNA) where: Base-Base interactions energy: -390.983 where: short stacking energy: -146.839 Base-Backbone interact. energy: 1.440 local terms energy: -158.468469 where: bonds (distance) C4'-P energy: -37.737 bonds (distance) P-C4' energy: -14.973 flat angles C4'-P-C4' energy: -36.088 flat angles P-C4'-P energy: -28.204 tors. eta vs tors. theta energy: -41.466 Dist. restrs. and SS energy: 0.000 (S_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: 24 Temperature: 1.250000 Total energy: -544.041960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.041960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.041960 (E_RNA) where: Base-Base interactions energy: -386.530 where: short stacking energy: -149.468 Base-Backbone interact. energy: 1.457 local terms energy: -158.968629 where: bonds (distance) C4'-P energy: -37.823 bonds (distance) P-C4' energy: -14.737 flat angles C4'-P-C4' energy: -33.979 flat angles P-C4'-P energy: -28.409 tors. eta vs tors. theta energy: -44.020 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 24 Temperature: 1.300000 Total energy: -540.296865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.296865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.296865 (E_RNA) where: Base-Base interactions energy: -384.978 where: short stacking energy: -151.498 Base-Backbone interact. energy: 1.408 local terms energy: -156.727185 where: bonds (distance) C4'-P energy: -38.117 bonds (distance) P-C4' energy: -14.343 flat angles C4'-P-C4' energy: -33.876 flat angles P-C4'-P energy: -28.741 tors. eta vs tors. theta energy: -41.649 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 24 Temperature: 1.350000 Total energy: -543.629339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.629339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.629339 (E_RNA) where: Base-Base interactions energy: -386.669 where: short stacking energy: -143.882 Base-Backbone interact. energy: 1.428 local terms energy: -158.388646 where: bonds (distance) C4'-P energy: -39.165 bonds (distance) P-C4' energy: -14.476 flat angles C4'-P-C4' energy: -35.817 flat angles P-C4'-P energy: -27.641 tors. eta vs tors. theta energy: -41.290 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 25 Temperature: 0.900000 Total energy: -560.062021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.062021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.062021 (E_RNA) where: Base-Base interactions energy: -400.269 where: short stacking energy: -153.280 Base-Backbone interact. energy: 1.451 local terms energy: -161.244102 where: bonds (distance) C4'-P energy: -38.953 bonds (distance) P-C4' energy: -14.381 flat angles C4'-P-C4' energy: -36.637 flat angles P-C4'-P energy: -28.702 tors. eta vs tors. theta energy: -42.570 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 25 Temperature: 0.950000 Total energy: -550.585324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.585324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.585324 (E_RNA) where: Base-Base interactions energy: -392.333 where: short stacking energy: -144.350 Base-Backbone interact. energy: 1.447 local terms energy: -159.699409 where: bonds (distance) C4'-P energy: -39.173 bonds (distance) P-C4' energy: -15.131 flat angles C4'-P-C4' energy: -36.375 flat angles P-C4'-P energy: -28.209 tors. eta vs tors. theta energy: -40.811 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 25 Temperature: 1.000000 Total energy: -555.143474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.143474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.143474 (E_RNA) where: Base-Base interactions energy: -394.228 where: short stacking energy: -152.761 Base-Backbone interact. energy: 1.450 local terms energy: -162.364763 where: bonds (distance) C4'-P energy: -39.699 bonds (distance) P-C4' energy: -14.737 flat angles C4'-P-C4' energy: -35.571 flat angles P-C4'-P energy: -28.359 tors. eta vs tors. theta energy: -43.999 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 25 Temperature: 1.050000 Total energy: -556.931423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.931423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.931423 (E_RNA) where: Base-Base interactions energy: -396.534 where: short stacking energy: -152.526 Base-Backbone interact. energy: 0.383 local terms energy: -160.780062 where: bonds (distance) C4'-P energy: -37.752 bonds (distance) P-C4' energy: -14.381 flat angles C4'-P-C4' energy: -36.371 flat angles P-C4'-P energy: -29.434 tors. eta vs tors. theta energy: -42.841 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 25 Temperature: 1.100000 Total energy: -557.210151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.210151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.210151 (E_RNA) where: Base-Base interactions energy: -395.580 where: short stacking energy: -151.116 Base-Backbone interact. energy: 1.447 local terms energy: -163.077597 where: bonds (distance) C4'-P energy: -39.475 bonds (distance) P-C4' energy: -14.709 flat angles C4'-P-C4' energy: -35.683 flat angles P-C4'-P energy: -29.913 tors. eta vs tors. theta energy: -43.297 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 25 Temperature: 1.150000 Total energy: -554.016613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.016613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.016613 (E_RNA) where: Base-Base interactions energy: -390.866 where: short stacking energy: -154.769 Base-Backbone interact. energy: 1.455 local terms energy: -164.606025 where: bonds (distance) C4'-P energy: -39.057 bonds (distance) P-C4' energy: -15.653 flat angles C4'-P-C4' energy: -34.788 flat angles P-C4'-P energy: -28.451 tors. eta vs tors. theta energy: -46.657 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 25 Temperature: 1.200000 Total energy: -548.519975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.519975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.519975 (E_RNA) where: Base-Base interactions energy: -388.979 where: short stacking energy: -150.236 Base-Backbone interact. energy: 1.414 local terms energy: -160.955553 where: bonds (distance) C4'-P energy: -39.984 bonds (distance) P-C4' energy: -14.923 flat angles C4'-P-C4' energy: -35.833 flat angles P-C4'-P energy: -26.835 tors. eta vs tors. theta energy: -43.381 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 25 Temperature: 1.250000 Total energy: -549.464191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.464191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.464191 (E_RNA) where: Base-Base interactions energy: -393.667 where: short stacking energy: -149.084 Base-Backbone interact. energy: 0.934 local terms energy: -156.731202 where: bonds (distance) C4'-P energy: -38.995 bonds (distance) P-C4' energy: -14.963 flat angles C4'-P-C4' energy: -35.355 flat angles P-C4'-P energy: -28.280 tors. eta vs tors. theta energy: -39.138 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 25 Temperature: 1.300000 Total energy: -548.944111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.944111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.944111 (E_RNA) where: Base-Base interactions energy: -390.981 where: short stacking energy: -154.508 Base-Backbone interact. energy: 1.299 local terms energy: -159.261933 where: bonds (distance) C4'-P energy: -38.953 bonds (distance) P-C4' energy: -14.054 flat angles C4'-P-C4' energy: -35.181 flat angles P-C4'-P energy: -26.087 tors. eta vs tors. theta energy: -44.988 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 25 Temperature: 1.350000 Total energy: -547.684551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.684551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.684551 (E_RNA) where: Base-Base interactions energy: -395.181 where: short stacking energy: -155.203 Base-Backbone interact. energy: 1.457 local terms energy: -153.961042 where: bonds (distance) C4'-P energy: -36.719 bonds (distance) P-C4' energy: -14.022 flat angles C4'-P-C4' energy: -32.810 flat angles P-C4'-P energy: -27.425 tors. eta vs tors. theta energy: -42.985 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 26 Temperature: 0.900000 Total energy: -558.199362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.199362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.199362 (E_RNA) where: Base-Base interactions energy: -400.013 where: short stacking energy: -153.727 Base-Backbone interact. energy: 2.577 local terms energy: -160.762799 where: bonds (distance) C4'-P energy: -39.637 bonds (distance) P-C4' energy: -14.970 flat angles C4'-P-C4' energy: -34.648 flat angles P-C4'-P energy: -29.536 tors. eta vs tors. theta energy: -41.972 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 26 Temperature: 0.950000 Total energy: -554.726630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.726630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.726630 (E_RNA) where: Base-Base interactions energy: -394.054 where: short stacking energy: -150.317 Base-Backbone interact. energy: 1.450 local terms energy: -162.122276 where: bonds (distance) C4'-P energy: -39.699 bonds (distance) P-C4' energy: -14.357 flat angles C4'-P-C4' energy: -36.285 flat angles P-C4'-P energy: -28.135 tors. eta vs tors. theta energy: -43.647 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 26 Temperature: 1.000000 Total energy: -563.043384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.043384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.043384 (E_RNA) where: Base-Base interactions energy: -399.205 where: short stacking energy: -154.565 Base-Backbone interact. energy: -0.737 local terms energy: -163.101576 where: bonds (distance) C4'-P energy: -39.653 bonds (distance) P-C4' energy: -15.414 flat angles C4'-P-C4' energy: -36.381 flat angles P-C4'-P energy: -27.849 tors. eta vs tors. theta energy: -43.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 26 Temperature: 1.050000 Total energy: -554.393025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.393025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.393025 (E_RNA) where: Base-Base interactions energy: -393.110 where: short stacking energy: -151.638 Base-Backbone interact. energy: 0.748 local terms energy: -162.031011 where: bonds (distance) C4'-P energy: -39.885 bonds (distance) P-C4' energy: -15.156 flat angles C4'-P-C4' energy: -36.288 flat angles P-C4'-P energy: -28.112 tors. eta vs tors. theta energy: -42.590 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 26 Temperature: 1.100000 Total energy: -559.791700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.791700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.791700 (E_RNA) where: Base-Base interactions energy: -398.264 where: short stacking energy: -150.543 Base-Backbone interact. energy: 1.446 local terms energy: -162.974279 where: bonds (distance) C4'-P energy: -39.885 bonds (distance) P-C4' energy: -15.417 flat angles C4'-P-C4' energy: -35.902 flat angles P-C4'-P energy: -29.156 tors. eta vs tors. theta energy: -42.614 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 26 Temperature: 1.150000 Total energy: -548.119873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.119873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.119873 (E_RNA) where: Base-Base interactions energy: -391.401 where: short stacking energy: -148.910 Base-Backbone interact. energy: 1.057 local terms energy: -157.775331 where: bonds (distance) C4'-P energy: -38.721 bonds (distance) P-C4' energy: -14.970 flat angles C4'-P-C4' energy: -34.711 flat angles P-C4'-P energy: -26.719 tors. eta vs tors. theta energy: -42.654 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 26 Temperature: 1.200000 Total energy: -550.240812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.240812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.240812 (E_RNA) where: Base-Base interactions energy: -396.296 where: short stacking energy: -154.625 Base-Backbone interact. energy: 1.533 local terms energy: -155.478719 where: bonds (distance) C4'-P energy: -37.628 bonds (distance) P-C4' energy: -12.626 flat angles C4'-P-C4' energy: -35.550 flat angles P-C4'-P energy: -28.241 tors. eta vs tors. theta energy: -41.433 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 26 Temperature: 1.250000 Total energy: -554.387763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.387763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.387763 (E_RNA) where: Base-Base interactions energy: -400.173 where: short stacking energy: -148.711 Base-Backbone interact. energy: 1.394 local terms energy: -155.608973 where: bonds (distance) C4'-P energy: -37.037 bonds (distance) P-C4' energy: -14.350 flat angles C4'-P-C4' energy: -33.439 flat angles P-C4'-P energy: -27.715 tors. eta vs tors. theta energy: -43.067 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 26 Temperature: 1.300000 Total energy: -554.136981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.136981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.136981 (E_RNA) where: Base-Base interactions energy: -400.542 where: short stacking energy: -148.531 Base-Backbone interact. energy: 1.479 local terms energy: -155.073290 where: bonds (distance) C4'-P energy: -36.029 bonds (distance) P-C4' energy: -14.504 flat angles C4'-P-C4' energy: -35.761 flat angles P-C4'-P energy: -27.031 tors. eta vs tors. theta energy: -41.748 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 26 Temperature: 1.350000 Total energy: -545.539766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.539766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.539766 (E_RNA) where: Base-Base interactions energy: -385.737 where: short stacking energy: -147.548 Base-Backbone interact. energy: 0.854 local terms energy: -160.656412 where: bonds (distance) C4'-P energy: -39.984 bonds (distance) P-C4' energy: -14.047 flat angles C4'-P-C4' energy: -35.976 flat angles P-C4'-P energy: -29.600 tors. eta vs tors. theta energy: -41.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 27 Temperature: 0.900000 Total energy: -559.713753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.713753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.713753 (E_RNA) where: Base-Base interactions energy: -399.182 where: short stacking energy: -155.315 Base-Backbone interact. energy: -0.129 local terms energy: -160.402571 where: bonds (distance) C4'-P energy: -39.815 bonds (distance) P-C4' energy: -14.473 flat angles C4'-P-C4' energy: -34.624 flat angles P-C4'-P energy: -29.080 tors. eta vs tors. theta energy: -42.411 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 27 Temperature: 0.950000 Total energy: -559.209918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.209918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.209918 (E_RNA) where: Base-Base interactions energy: -397.714 where: short stacking energy: -152.067 Base-Backbone interact. energy: 1.444 local terms energy: -162.940050 where: bonds (distance) C4'-P energy: -39.359 bonds (distance) P-C4' energy: -15.650 flat angles C4'-P-C4' energy: -36.040 flat angles P-C4'-P energy: -28.346 tors. eta vs tors. theta energy: -43.545 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 27 Temperature: 1.000000 Total energy: -551.159315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.159315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.159315 (E_RNA) where: Base-Base interactions energy: -390.796 where: short stacking energy: -153.667 Base-Backbone interact. energy: 1.455 local terms energy: -161.819213 where: bonds (distance) C4'-P energy: -39.876 bonds (distance) P-C4' energy: -15.163 flat angles C4'-P-C4' energy: -34.053 flat angles P-C4'-P energy: -28.097 tors. eta vs tors. theta energy: -44.630 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 27 Temperature: 1.050000 Total energy: -557.830708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.830708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.830708 (E_RNA) where: Base-Base interactions energy: -399.608 where: short stacking energy: -154.655 Base-Backbone interact. energy: 0.691 local terms energy: -158.913372 where: bonds (distance) C4'-P energy: -35.347 bonds (distance) P-C4' energy: -14.114 flat angles C4'-P-C4' energy: -36.372 flat angles P-C4'-P energy: -29.626 tors. eta vs tors. theta energy: -43.454 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 27 Temperature: 1.100000 Total energy: -546.119096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.119096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.119096 (E_RNA) where: Base-Base interactions energy: -392.506 where: short stacking energy: -153.570 Base-Backbone interact. energy: 0.810 local terms energy: -154.422513 where: bonds (distance) C4'-P energy: -36.677 bonds (distance) P-C4' energy: -14.350 flat angles C4'-P-C4' energy: -35.544 flat angles P-C4'-P energy: -24.340 tors. eta vs tors. theta energy: -43.512 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 27 Temperature: 1.150000 Total energy: -547.702829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.702829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.702829 (E_RNA) where: Base-Base interactions energy: -390.928 where: short stacking energy: -154.467 Base-Backbone interact. energy: 1.457 local terms energy: -158.232470 where: bonds (distance) C4'-P energy: -39.636 bonds (distance) P-C4' energy: -14.669 flat angles C4'-P-C4' energy: -35.798 flat angles P-C4'-P energy: -23.028 tors. eta vs tors. theta energy: -45.102 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 27 Temperature: 1.200000 Total energy: -543.942101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.942101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.942101 (E_RNA) where: Base-Base interactions energy: -389.236 where: short stacking energy: -147.737 Base-Backbone interact. energy: 0.138 local terms energy: -154.844305 where: bonds (distance) C4'-P energy: -37.550 bonds (distance) P-C4' energy: -13.768 flat angles C4'-P-C4' energy: -34.469 flat angles P-C4'-P energy: -27.978 tors. eta vs tors. theta energy: -41.080 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 27 Temperature: 1.250000 Total energy: -548.576336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.576336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.576336 (E_RNA) where: Base-Base interactions energy: -394.794 where: short stacking energy: -148.056 Base-Backbone interact. energy: 1.395 local terms energy: -155.178084 where: bonds (distance) C4'-P energy: -39.367 bonds (distance) P-C4' energy: -12.821 flat angles C4'-P-C4' energy: -31.392 flat angles P-C4'-P energy: -28.388 tors. eta vs tors. theta energy: -43.210 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 27 Temperature: 1.300000 Total energy: -547.643700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.643700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.643700 (E_RNA) where: Base-Base interactions energy: -391.972 where: short stacking energy: -147.344 Base-Backbone interact. energy: 1.451 local terms energy: -157.122547 where: bonds (distance) C4'-P energy: -37.795 bonds (distance) P-C4' energy: -15.181 flat angles C4'-P-C4' energy: -34.825 flat angles P-C4'-P energy: -28.610 tors. eta vs tors. theta energy: -40.712 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 27 Temperature: 1.350000 Total energy: -538.273714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.273714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.273714 (E_RNA) where: Base-Base interactions energy: -386.302 where: short stacking energy: -140.914 Base-Backbone interact. energy: 0.723 local terms energy: -152.694399 where: bonds (distance) C4'-P energy: -36.941 bonds (distance) P-C4' energy: -14.085 flat angles C4'-P-C4' energy: -34.587 flat angles P-C4'-P energy: -25.871 tors. eta vs tors. theta energy: -41.210 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 28 Temperature: 0.900000 Total energy: -560.220158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.220158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.220158 (E_RNA) where: Base-Base interactions energy: -399.909 where: short stacking energy: -153.398 Base-Backbone interact. energy: 0.486 local terms energy: -160.796913 where: bonds (distance) C4'-P energy: -38.155 bonds (distance) P-C4' energy: -14.737 flat angles C4'-P-C4' energy: -35.359 flat angles P-C4'-P energy: -29.888 tors. eta vs tors. theta energy: -42.658 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 28 Temperature: 0.950000 Total energy: -554.656529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.656529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.656529 (E_RNA) where: Base-Base interactions energy: -396.199 where: short stacking energy: -154.275 Base-Backbone interact. energy: 1.441 local terms energy: -159.898179 where: bonds (distance) C4'-P energy: -38.308 bonds (distance) P-C4' energy: -14.343 flat angles C4'-P-C4' energy: -35.897 flat angles P-C4'-P energy: -28.526 tors. eta vs tors. theta energy: -42.825 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 28 Temperature: 1.000000 Total energy: -555.719337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.719337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.719337 (E_RNA) where: Base-Base interactions energy: -397.558 where: short stacking energy: -153.984 Base-Backbone interact. energy: 1.440 local terms energy: -159.600746 where: bonds (distance) C4'-P energy: -36.698 bonds (distance) P-C4' energy: -15.414 flat angles C4'-P-C4' energy: -35.108 flat angles P-C4'-P energy: -28.120 tors. eta vs tors. theta energy: -44.262 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 28 Temperature: 1.050000 Total energy: -554.469340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.469340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.469340 (E_RNA) where: Base-Base interactions energy: -393.269 where: short stacking energy: -153.580 Base-Backbone interact. energy: 0.401 local terms energy: -161.601729 where: bonds (distance) C4'-P energy: -39.379 bonds (distance) P-C4' energy: -15.188 flat angles C4'-P-C4' energy: -34.584 flat angles P-C4'-P energy: -28.498 tors. eta vs tors. theta energy: -43.953 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 28 Temperature: 1.100000 Total energy: -545.375636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.375636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.375636 (E_RNA) where: Base-Base interactions energy: -390.572 where: short stacking energy: -143.012 Base-Backbone interact. energy: 1.070 local terms energy: -155.873862 where: bonds (distance) C4'-P energy: -37.380 bonds (distance) P-C4' energy: -14.730 flat angles C4'-P-C4' energy: -34.686 flat angles P-C4'-P energy: -28.719 tors. eta vs tors. theta energy: -40.358 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 28 Temperature: 1.150000 Total energy: -544.582862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.582862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.582862 (E_RNA) where: Base-Base interactions energy: -385.644 where: short stacking energy: -148.113 Base-Backbone interact. energy: 1.452 local terms energy: -160.391362 where: bonds (distance) C4'-P energy: -38.271 bonds (distance) P-C4' energy: -15.417 flat angles C4'-P-C4' energy: -33.108 flat angles P-C4'-P energy: -29.125 tors. eta vs tors. theta energy: -44.471 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 28 Temperature: 1.200000 Total energy: -541.969543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.969543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.969543 (E_RNA) where: Base-Base interactions energy: -388.428 where: short stacking energy: -140.173 Base-Backbone interact. energy: 1.390 local terms energy: -154.932432 where: bonds (distance) C4'-P energy: -36.751 bonds (distance) P-C4' energy: -13.663 flat angles C4'-P-C4' energy: -34.728 flat angles P-C4'-P energy: -28.788 tors. eta vs tors. theta energy: -41.003 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 28 Temperature: 1.250000 Total energy: -545.153775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.153775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.153775 (E_RNA) where: Base-Base interactions energy: -384.514 where: short stacking energy: -151.459 Base-Backbone interact. energy: 1.457 local terms energy: -162.096546 where: bonds (distance) C4'-P energy: -37.922 bonds (distance) P-C4' energy: -15.414 flat angles C4'-P-C4' energy: -35.260 flat angles P-C4'-P energy: -29.689 tors. eta vs tors. theta energy: -43.812 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 28 Temperature: 1.300000 Total energy: -538.002025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.002025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.002025 (E_RNA) where: Base-Base interactions energy: -384.622 where: short stacking energy: -144.096 Base-Backbone interact. energy: 1.450 local terms energy: -154.829754 where: bonds (distance) C4'-P energy: -38.030 bonds (distance) P-C4' energy: -12.070 flat angles C4'-P-C4' energy: -34.956 flat angles P-C4'-P energy: -27.087 tors. eta vs tors. theta energy: -42.686 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 28 Temperature: 1.350000 Total energy: -542.320227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.320227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.320227 (E_RNA) where: Base-Base interactions energy: -385.753 where: short stacking energy: -151.870 Base-Backbone interact. energy: 0.403 local terms energy: -156.969964 where: bonds (distance) C4'-P energy: -39.057 bonds (distance) P-C4' energy: -13.663 flat angles C4'-P-C4' energy: -33.566 flat angles P-C4'-P energy: -27.244 tors. eta vs tors. theta energy: -43.439 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 29 Temperature: 0.900000 Total energy: -561.383916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.383916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.383916 (E_RNA) where: Base-Base interactions energy: -398.465 where: short stacking energy: -155.298 Base-Backbone interact. energy: -0.145 local terms energy: -162.774441 where: bonds (distance) C4'-P energy: -38.907 bonds (distance) P-C4' energy: -15.399 flat angles C4'-P-C4' energy: -34.931 flat angles P-C4'-P energy: -29.671 tors. eta vs tors. theta energy: -43.866 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 29 Temperature: 0.950000 Total energy: -554.491395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.491395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.491395 (E_RNA) where: Base-Base interactions energy: -394.426 where: short stacking energy: -147.628 Base-Backbone interact. energy: 1.446 local terms energy: -161.511412 where: bonds (distance) C4'-P energy: -39.139 bonds (distance) P-C4' energy: -14.930 flat angles C4'-P-C4' energy: -35.844 flat angles P-C4'-P energy: -29.225 tors. eta vs tors. theta energy: -42.373 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 29 Temperature: 1.000000 Total energy: -546.016131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.016131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.016131 (E_RNA) where: Base-Base interactions energy: -389.831 where: short stacking energy: -144.025 Base-Backbone interact. energy: 2.075 local terms energy: -158.259618 where: bonds (distance) C4'-P energy: -38.548 bonds (distance) P-C4' energy: -15.389 flat angles C4'-P-C4' energy: -34.613 flat angles P-C4'-P energy: -27.645 tors. eta vs tors. theta energy: -42.064 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 29 Temperature: 1.050000 Total energy: -559.464680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.464680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.464680 (E_RNA) where: Base-Base interactions energy: -400.819 where: short stacking energy: -155.040 Base-Backbone interact. energy: 1.446 local terms energy: -160.092333 where: bonds (distance) C4'-P energy: -39.661 bonds (distance) P-C4' energy: -13.856 flat angles C4'-P-C4' energy: -34.680 flat angles P-C4'-P energy: -28.996 tors. eta vs tors. theta energy: -42.900 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 29 Temperature: 1.100000 Total energy: -548.331388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.331388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.331388 (E_RNA) where: Base-Base interactions energy: -391.801 where: short stacking energy: -151.118 Base-Backbone interact. energy: 1.318 local terms energy: -157.848428 where: bonds (distance) C4'-P energy: -39.367 bonds (distance) P-C4' energy: -12.461 flat angles C4'-P-C4' energy: -34.369 flat angles P-C4'-P energy: -28.508 tors. eta vs tors. theta energy: -43.143 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 29 Temperature: 1.150000 Total energy: -549.211139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.211139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.211139 (E_RNA) where: Base-Base interactions energy: -389.157 where: short stacking energy: -152.166 Base-Backbone interact. energy: 1.453 local terms energy: -161.507124 where: bonds (distance) C4'-P energy: -39.405 bonds (distance) P-C4' energy: -14.902 flat angles C4'-P-C4' energy: -35.109 flat angles P-C4'-P energy: -28.699 tors. eta vs tors. theta energy: -43.392 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 29 Temperature: 1.200000 Total energy: -549.117359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.117359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.117359 (E_RNA) where: Base-Base interactions energy: -390.768 where: short stacking energy: -148.837 Base-Backbone interact. energy: 1.431 local terms energy: -159.780123 where: bonds (distance) C4'-P energy: -39.227 bonds (distance) P-C4' energy: -15.392 flat angles C4'-P-C4' energy: -34.052 flat angles P-C4'-P energy: -29.269 tors. eta vs tors. theta energy: -41.840 Dist. restrs. and SS energy: 0.000 (S_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: 29 Temperature: 1.250000 Total energy: -551.487585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.487585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.487585 (E_RNA) where: Base-Base interactions energy: -389.301 where: short stacking energy: -153.086 Base-Backbone interact. energy: 1.445 local terms energy: -163.631329 where: bonds (distance) C4'-P energy: -37.762 bonds (distance) P-C4' energy: -15.414 flat angles C4'-P-C4' energy: -35.619 flat angles P-C4'-P energy: -27.862 tors. eta vs tors. theta energy: -46.975 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 29 Temperature: 1.300000 Total energy: -551.341011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.341011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.341011 (E_RNA) where: Base-Base interactions energy: -398.367 where: short stacking energy: -154.132 Base-Backbone interact. energy: 1.070 local terms energy: -154.043466 where: bonds (distance) C4'-P energy: -36.200 bonds (distance) P-C4' energy: -13.666 flat angles C4'-P-C4' energy: -33.026 flat angles P-C4'-P energy: -28.345 tors. eta vs tors. theta energy: -42.806 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 29 Temperature: 1.350000 Total energy: -550.175955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.175955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.175955 (E_RNA) where: Base-Base interactions energy: -391.974 where: short stacking energy: -155.573 Base-Backbone interact. energy: 1.443 local terms energy: -159.645667 where: bonds (distance) C4'-P energy: -38.196 bonds (distance) P-C4' energy: -14.927 flat angles C4'-P-C4' energy: -34.086 flat angles P-C4'-P energy: -29.434 tors. eta vs tors. theta energy: -43.003 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 30 Temperature: 0.900000 Total energy: -557.709318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.709318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.709318 (E_RNA) where: Base-Base interactions energy: -398.348 where: short stacking energy: -151.058 Base-Backbone interact. energy: 1.413 local terms energy: -160.775143 where: bonds (distance) C4'-P energy: -37.807 bonds (distance) P-C4' energy: -15.160 flat angles C4'-P-C4' energy: -36.304 flat angles P-C4'-P energy: -28.160 tors. eta vs tors. theta energy: -43.345 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 30 Temperature: 0.950000 Total energy: -558.855951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.855951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.855951 (E_RNA) where: Base-Base interactions energy: -399.365 where: short stacking energy: -155.692 Base-Backbone interact. energy: 1.422 local terms energy: -160.912842 where: bonds (distance) C4'-P energy: -38.279 bonds (distance) P-C4' energy: -14.476 flat angles C4'-P-C4' energy: -36.093 flat angles P-C4'-P energy: -30.159 tors. eta vs tors. theta energy: -41.906 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 30 Temperature: 1.000000 Total energy: -559.560648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.560648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.560648 (E_RNA) where: Base-Base interactions energy: -398.232 where: short stacking energy: -152.088 Base-Backbone interact. energy: 0.417 local terms energy: -161.746374 where: bonds (distance) C4'-P energy: -38.899 bonds (distance) P-C4' energy: -15.396 flat angles C4'-P-C4' energy: -34.751 flat angles P-C4'-P energy: -29.102 tors. eta vs tors. theta energy: -43.599 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 30 Temperature: 1.050000 Total energy: -555.589736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.589736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.589736 (E_RNA) where: Base-Base interactions energy: -396.718 where: short stacking energy: -149.935 Base-Backbone interact. energy: 1.361 local terms energy: -160.231903 where: bonds (distance) C4'-P energy: -38.721 bonds (distance) P-C4' energy: -14.875 flat angles C4'-P-C4' energy: -34.855 flat angles P-C4'-P energy: -27.519 tors. eta vs tors. theta energy: -44.262 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 30 Temperature: 1.100000 Total energy: -553.607912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.607912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.607912 (E_RNA) where: Base-Base interactions energy: -394.107 where: short stacking energy: -153.486 Base-Backbone interact. energy: 1.394 local terms energy: -160.895274 where: bonds (distance) C4'-P energy: -39.255 bonds (distance) P-C4' energy: -13.452 flat angles C4'-P-C4' energy: -35.216 flat angles P-C4'-P energy: -29.214 tors. eta vs tors. theta energy: -43.758 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 30 Temperature: 1.150000 Total energy: -553.087718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.087718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.087718 (E_RNA) where: Base-Base interactions energy: -394.964 where: short stacking energy: -152.820 Base-Backbone interact. energy: 1.258 local terms energy: -159.381385 where: bonds (distance) C4'-P energy: -39.699 bonds (distance) P-C4' energy: -14.970 flat angles C4'-P-C4' energy: -34.140 flat angles P-C4'-P energy: -27.805 tors. eta vs tors. theta energy: -42.768 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 30 Temperature: 1.200000 Total energy: -549.888367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.888367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.888367 (E_RNA) where: Base-Base interactions energy: -384.007 where: short stacking energy: -149.627 Base-Backbone interact. energy: 1.457 local terms energy: -167.338364 where: bonds (distance) C4'-P energy: -39.868 bonds (distance) P-C4' energy: -14.927 flat angles C4'-P-C4' energy: -36.319 flat angles P-C4'-P energy: -29.391 tors. eta vs tors. theta energy: -46.834 Dist. restrs. and SS energy: 0.000 (S_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: 30 Temperature: 1.250000 Total energy: -548.452000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.452000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.452000 (E_RNA) where: Base-Base interactions energy: -387.222 where: short stacking energy: -149.301 Base-Backbone interact. energy: 1.456 local terms energy: -162.685850 where: bonds (distance) C4'-P energy: -38.837 bonds (distance) P-C4' energy: -15.650 flat angles C4'-P-C4' energy: -36.338 flat angles P-C4'-P energy: -27.519 tors. eta vs tors. theta energy: -44.341 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 30 Temperature: 1.300000 Total energy: -548.872387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.872387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.872387 (E_RNA) where: Base-Base interactions energy: -388.860 where: short stacking energy: -150.974 Base-Backbone interact. energy: 1.369 local terms energy: -161.381867 where: bonds (distance) C4'-P energy: -39.653 bonds (distance) P-C4' energy: -15.417 flat angles C4'-P-C4' energy: -34.510 flat angles P-C4'-P energy: -28.101 tors. eta vs tors. theta energy: -43.701 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 30 Temperature: 1.350000 Total energy: -542.617070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.617070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.617070 (E_RNA) where: Base-Base interactions energy: -382.931 where: short stacking energy: -146.932 Base-Backbone interact. energy: 1.387 local terms energy: -161.073828 where: bonds (distance) C4'-P energy: -38.635 bonds (distance) P-C4' energy: -15.414 flat angles C4'-P-C4' energy: -34.888 flat angles P-C4'-P energy: -29.436 tors. eta vs tors. theta energy: -42.701 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 31 Temperature: 0.900000 Total energy: -561.145199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.145199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.145199 (E_RNA) where: Base-Base interactions energy: -398.466 where: short stacking energy: -154.334 Base-Backbone interact. energy: -0.394 local terms energy: -162.285519 where: bonds (distance) C4'-P energy: -39.281 bonds (distance) P-C4' energy: -14.967 flat angles C4'-P-C4' energy: -35.205 flat angles P-C4'-P energy: -26.676 tors. eta vs tors. theta energy: -46.157 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 31 Temperature: 0.950000 Total energy: -560.429415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.429415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.429415 (E_RNA) where: Base-Base interactions energy: -396.732 where: short stacking energy: -153.191 Base-Backbone interact. energy: 1.448 local terms energy: -165.145593 where: bonds (distance) C4'-P energy: -39.984 bonds (distance) P-C4' energy: -15.396 flat angles C4'-P-C4' energy: -33.873 flat angles P-C4'-P energy: -29.345 tors. eta vs tors. theta energy: -46.548 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 31 Temperature: 1.000000 Total energy: -556.221038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.221038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.221038 (E_RNA) where: Base-Base interactions energy: -391.727 where: short stacking energy: -155.698 Base-Backbone interact. energy: 1.362 local terms energy: -165.855979 where: bonds (distance) C4'-P energy: -38.907 bonds (distance) P-C4' energy: -14.737 flat angles C4'-P-C4' energy: -36.233 flat angles P-C4'-P energy: -29.570 tors. eta vs tors. theta energy: -46.409 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 31 Temperature: 1.050000 Total energy: -550.702901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.702901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.702901 (E_RNA) where: Base-Base interactions energy: -392.850 where: short stacking energy: -149.982 Base-Backbone interact. energy: 1.457 local terms energy: -159.309290 where: bonds (distance) C4'-P energy: -39.529 bonds (distance) P-C4' energy: -15.660 flat angles C4'-P-C4' energy: -33.908 flat angles P-C4'-P energy: -27.821 tors. eta vs tors. theta energy: -42.391 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 31 Temperature: 1.100000 Total energy: -551.923382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.923382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.923382 (E_RNA) where: Base-Base interactions energy: -395.159 where: short stacking energy: -153.592 Base-Backbone interact. energy: 1.452 local terms energy: -158.217032 where: bonds (distance) C4'-P energy: -38.730 bonds (distance) P-C4' energy: -14.025 flat angles C4'-P-C4' energy: -35.295 flat angles P-C4'-P energy: -25.943 tors. eta vs tors. theta energy: -44.224 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 31 Temperature: 1.150000 Total energy: -552.943624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.943624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.943624 (E_RNA) where: Base-Base interactions energy: -394.578 where: short stacking energy: -152.972 Base-Backbone interact. energy: 1.451 local terms energy: -159.817331 where: bonds (distance) C4'-P energy: -37.256 bonds (distance) P-C4' energy: -15.424 flat angles C4'-P-C4' energy: -36.009 flat angles P-C4'-P energy: -28.075 tors. eta vs tors. theta energy: -43.054 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 31 Temperature: 1.200000 Total energy: -547.145653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.145653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.145653 (E_RNA) where: Base-Base interactions energy: -391.940 where: short stacking energy: -144.913 Base-Backbone interact. energy: 1.268 local terms energy: -156.473814 where: bonds (distance) C4'-P energy: -37.852 bonds (distance) P-C4' energy: -14.498 flat angles C4'-P-C4' energy: -35.393 flat angles P-C4'-P energy: -28.324 tors. eta vs tors. theta energy: -40.407 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 31 Temperature: 1.250000 Total energy: -548.112556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.112556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.112556 (E_RNA) where: Base-Base interactions energy: -390.922 where: short stacking energy: -151.923 Base-Backbone interact. energy: 1.208 local terms energy: -158.398599 where: bonds (distance) C4'-P energy: -37.876 bonds (distance) P-C4' energy: -15.135 flat angles C4'-P-C4' energy: -33.240 flat angles P-C4'-P energy: -26.116 tors. eta vs tors. theta energy: -46.031 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 31 Temperature: 1.300000 Total energy: -539.743091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.743091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.743091 (E_RNA) where: Base-Base interactions energy: -385.817 where: short stacking energy: -147.135 Base-Backbone interact. energy: 1.265 local terms energy: -155.190943 where: bonds (distance) C4'-P energy: -39.247 bonds (distance) P-C4' energy: -13.749 flat angles C4'-P-C4' energy: -34.525 flat angles P-C4'-P energy: -27.144 tors. eta vs tors. theta energy: -40.526 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 31 Temperature: 1.350000 Total energy: -545.685990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.685990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.685990 (E_RNA) where: Base-Base interactions energy: -389.061 where: short stacking energy: -148.445 Base-Backbone interact. energy: 1.453 local terms energy: -158.078092 where: bonds (distance) C4'-P energy: -39.405 bonds (distance) P-C4' energy: -14.501 flat angles C4'-P-C4' energy: -35.059 flat angles P-C4'-P energy: -26.028 tors. eta vs tors. theta energy: -43.085 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 32 Temperature: 0.900000 Total energy: -561.438319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.438319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.438319 (E_RNA) where: Base-Base interactions energy: -398.035 where: short stacking energy: -153.741 Base-Backbone interact. energy: 0.210 local terms energy: -163.612998 where: bonds (distance) C4'-P energy: -39.031 bonds (distance) P-C4' energy: -14.952 flat angles C4'-P-C4' energy: -35.584 flat angles P-C4'-P energy: -28.708 tors. eta vs tors. theta energy: -45.338 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 32 Temperature: 0.950000 Total energy: -558.494264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.494264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.494264 (E_RNA) where: Base-Base interactions energy: -397.775 where: short stacking energy: -153.583 Base-Backbone interact. energy: 1.453 local terms energy: -162.172321 where: bonds (distance) C4'-P energy: -39.003 bonds (distance) P-C4' energy: -14.473 flat angles C4'-P-C4' energy: -35.296 flat angles P-C4'-P energy: -28.141 tors. eta vs tors. theta energy: -45.259 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 32 Temperature: 1.000000 Total energy: -551.345431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.345431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.345431 (E_RNA) where: Base-Base interactions energy: -393.857 where: short stacking energy: -150.216 Base-Backbone interact. energy: 1.416 local terms energy: -158.904874 where: bonds (distance) C4'-P energy: -38.721 bonds (distance) P-C4' energy: -15.181 flat angles C4'-P-C4' energy: -34.689 flat angles P-C4'-P energy: -29.127 tors. eta vs tors. theta energy: -41.186 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 32 Temperature: 1.050000 Total energy: -552.990110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.990110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.990110 (E_RNA) where: Base-Base interactions energy: -392.607 where: short stacking energy: -148.903 Base-Backbone interact. energy: 1.068 local terms energy: -161.451504 where: bonds (distance) C4'-P energy: -39.479 bonds (distance) P-C4' energy: -13.663 flat angles C4'-P-C4' energy: -34.842 flat angles P-C4'-P energy: -29.070 tors. eta vs tors. theta energy: -44.398 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 32 Temperature: 1.100000 Total energy: -554.643306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.643306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.643306 (E_RNA) where: Base-Base interactions energy: -395.166 where: short stacking energy: -154.383 Base-Backbone interact. energy: 1.801 local terms energy: -161.278705 where: bonds (distance) C4'-P energy: -38.880 bonds (distance) P-C4' energy: -14.050 flat angles C4'-P-C4' energy: -35.520 flat angles P-C4'-P energy: -29.137 tors. eta vs tors. theta energy: -43.692 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 32 Temperature: 1.150000 Total energy: -555.116994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.116994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.116994 (E_RNA) where: Base-Base interactions energy: -396.673 where: short stacking energy: -153.659 Base-Backbone interact. energy: 1.228 local terms energy: -159.672055 where: bonds (distance) C4'-P energy: -38.250 bonds (distance) P-C4' energy: -15.181 flat angles C4'-P-C4' energy: -35.211 flat angles P-C4'-P energy: -27.888 tors. eta vs tors. theta energy: -43.142 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 32 Temperature: 1.200000 Total energy: -549.283434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.283434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.283434 (E_RNA) where: Base-Base interactions energy: -390.439 where: short stacking energy: -151.503 Base-Backbone interact. energy: 1.456 local terms energy: -160.300291 where: bonds (distance) C4'-P energy: -38.808 bonds (distance) P-C4' energy: -13.611 flat angles C4'-P-C4' energy: -35.871 flat angles P-C4'-P energy: -28.878 tors. eta vs tors. theta energy: -43.132 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 32 Temperature: 1.250000 Total energy: -545.578074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.578074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.578074 (E_RNA) where: Base-Base interactions energy: -389.935 where: short stacking energy: -139.510 Base-Backbone interact. energy: 1.357 local terms energy: -157.000463 where: bonds (distance) C4'-P energy: -40.117 bonds (distance) P-C4' energy: -13.043 flat angles C4'-P-C4' energy: -36.270 flat angles P-C4'-P energy: -29.782 tors. eta vs tors. theta energy: -37.789 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 32 Temperature: 1.300000 Total energy: -538.399419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.399419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.399419 (E_RNA) where: Base-Base interactions energy: -383.789 where: short stacking energy: -141.634 Base-Backbone interact. energy: 0.538 local terms energy: -155.148697 where: bonds (distance) C4'-P energy: -36.950 bonds (distance) P-C4' energy: -14.265 flat angles C4'-P-C4' energy: -34.995 flat angles P-C4'-P energy: -28.445 tors. eta vs tors. theta energy: -40.494 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 32 Temperature: 1.350000 Total energy: -547.198828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.198828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.198828 (E_RNA) where: Base-Base interactions energy: -391.394 where: short stacking energy: -147.279 Base-Backbone interact. energy: 1.447 local terms energy: -157.252017 where: bonds (distance) C4'-P energy: -38.863 bonds (distance) P-C4' energy: -15.417 flat angles C4'-P-C4' energy: -34.563 flat angles P-C4'-P energy: -26.712 tors. eta vs tors. theta energy: -41.696 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 33 Temperature: 0.900000 Total energy: -559.423496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.423496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.423496 (E_RNA) where: Base-Base interactions energy: -396.710 where: short stacking energy: -153.802 Base-Backbone interact. energy: 0.821 local terms energy: -163.534333 where: bonds (distance) C4'-P energy: -39.367 bonds (distance) P-C4' energy: -15.647 flat angles C4'-P-C4' energy: -36.108 flat angles P-C4'-P energy: -28.989 tors. eta vs tors. theta energy: -43.424 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 33 Temperature: 0.950000 Total energy: -551.559952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.559952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.559952 (E_RNA) where: Base-Base interactions energy: -394.503 where: short stacking energy: -151.476 Base-Backbone interact. energy: 1.436 local terms energy: -158.493047 where: bonds (distance) C4'-P energy: -39.669 bonds (distance) P-C4' energy: -15.389 flat angles C4'-P-C4' energy: -36.060 flat angles P-C4'-P energy: -26.466 tors. eta vs tors. theta energy: -40.909 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 33 Temperature: 1.000000 Total energy: -555.807351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.807351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.807351 (E_RNA) where: Base-Base interactions energy: -392.012 where: short stacking energy: -156.330 Base-Backbone interact. energy: 1.568 local terms energy: -165.362597 where: bonds (distance) C4'-P energy: -39.583 bonds (distance) P-C4' energy: -14.476 flat angles C4'-P-C4' energy: -36.505 flat angles P-C4'-P energy: -28.054 tors. eta vs tors. theta energy: -46.745 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 33 Temperature: 1.050000 Total energy: -551.451848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.451848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.451848 (E_RNA) where: Base-Base interactions energy: -391.747 where: short stacking energy: -154.759 Base-Backbone interact. energy: 1.457 local terms energy: -161.161797 where: bonds (distance) C4'-P energy: -38.270 bonds (distance) P-C4' energy: -14.719 flat angles C4'-P-C4' energy: -35.197 flat angles P-C4'-P energy: -29.089 tors. eta vs tors. theta energy: -43.887 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 33 Temperature: 1.100000 Total energy: -553.727011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.727011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.727011 (E_RNA) where: Base-Base interactions energy: -395.007 where: short stacking energy: -153.390 Base-Backbone interact. energy: 0.337 local terms energy: -159.057124 where: bonds (distance) C4'-P energy: -40.108 bonds (distance) P-C4' energy: -15.396 flat angles C4'-P-C4' energy: -34.359 flat angles P-C4'-P energy: -28.427 tors. eta vs tors. theta energy: -40.767 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 33 Temperature: 1.150000 Total energy: -551.737452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.737452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.737452 (E_RNA) where: Base-Base interactions energy: -398.418 where: short stacking energy: -147.981 Base-Backbone interact. energy: 1.456 local terms energy: -154.776291 where: bonds (distance) C4'-P energy: -39.992 bonds (distance) P-C4' energy: -12.660 flat angles C4'-P-C4' energy: -31.781 flat angles P-C4'-P energy: -25.300 tors. eta vs tors. theta energy: -45.043 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 33 Temperature: 1.200000 Total energy: -544.403873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.403873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.403873 (E_RNA) where: Base-Base interactions energy: -390.400 where: short stacking energy: -143.937 Base-Backbone interact. energy: 1.388 local terms energy: -155.392527 where: bonds (distance) C4'-P energy: -38.146 bonds (distance) P-C4' energy: -15.131 flat angles C4'-P-C4' energy: -35.291 flat angles P-C4'-P energy: -28.365 tors. eta vs tors. theta energy: -38.460 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 33 Temperature: 1.250000 Total energy: -535.551088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.551088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.551088 (E_RNA) where: Base-Base interactions energy: -380.956 where: short stacking energy: -145.817 Base-Backbone interact. energy: 1.374 local terms energy: -155.968955 where: bonds (distance) C4'-P energy: -39.297 bonds (distance) P-C4' energy: -13.789 flat angles C4'-P-C4' energy: -34.800 flat angles P-C4'-P energy: -27.936 tors. eta vs tors. theta energy: -40.146 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 33 Temperature: 1.300000 Total energy: -546.253485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.253485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.253485 (E_RNA) where: Base-Base interactions energy: -389.455 where: short stacking energy: -147.466 Base-Backbone interact. energy: 1.451 local terms energy: -158.249079 where: bonds (distance) C4'-P energy: -37.309 bonds (distance) P-C4' energy: -14.022 flat angles C4'-P-C4' energy: -35.467 flat angles P-C4'-P energy: -27.664 tors. eta vs tors. theta energy: -43.787 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 33 Temperature: 1.350000 Total energy: -538.858758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.858758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.858758 (E_RNA) where: Base-Base interactions energy: -384.488 where: short stacking energy: -145.309 Base-Backbone interact. energy: 1.435 local terms energy: -155.805452 where: bonds (distance) C4'-P energy: -38.498 bonds (distance) P-C4' energy: -14.734 flat angles C4'-P-C4' energy: -34.338 flat angles P-C4'-P energy: -27.429 tors. eta vs tors. theta energy: -40.807 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 34 Temperature: 0.900000 Total energy: -561.881781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.881781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.881781 (E_RNA) where: Base-Base interactions energy: -400.799 where: short stacking energy: -153.943 Base-Backbone interact. energy: 0.950 local terms energy: -162.033531 where: bonds (distance) C4'-P energy: -39.173 bonds (distance) P-C4' energy: -15.184 flat angles C4'-P-C4' energy: -36.243 flat angles P-C4'-P energy: -28.664 tors. eta vs tors. theta energy: -42.769 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 34 Temperature: 0.950000 Total energy: -553.227931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.227931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.227931 (E_RNA) where: Base-Base interactions energy: -391.789 where: short stacking energy: -152.829 Base-Backbone interact. energy: 1.780 local terms energy: -163.219318 where: bonds (distance) C4'-P energy: -39.653 bonds (distance) P-C4' energy: -15.188 flat angles C4'-P-C4' energy: -35.548 flat angles P-C4'-P energy: -29.429 tors. eta vs tors. theta energy: -43.401 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 34 Temperature: 1.000000 Total energy: -555.415880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.415880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.415880 (E_RNA) where: Base-Base interactions energy: -394.899 where: short stacking energy: -154.228 Base-Backbone interact. energy: 1.456 local terms energy: -161.972965 where: bonds (distance) C4'-P energy: -37.636 bonds (distance) P-C4' energy: -15.650 flat angles C4'-P-C4' energy: -35.280 flat angles P-C4'-P energy: -29.237 tors. eta vs tors. theta energy: -44.170 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 34 Temperature: 1.050000 Total energy: -559.622327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.622327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.622327 (E_RNA) where: Base-Base interactions energy: -401.074 where: short stacking energy: -152.955 Base-Backbone interact. energy: 1.442 local terms energy: -159.990348 where: bonds (distance) C4'-P energy: -38.328 bonds (distance) P-C4' energy: -15.650 flat angles C4'-P-C4' energy: -35.848 flat angles P-C4'-P energy: -28.166 tors. eta vs tors. theta energy: -41.998 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 34 Temperature: 1.100000 Total energy: -551.823739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.823739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.823739 (E_RNA) where: Base-Base interactions energy: -393.069 where: short stacking energy: -155.009 Base-Backbone interact. energy: 1.443 local terms energy: -160.197847 where: bonds (distance) C4'-P energy: -39.263 bonds (distance) P-C4' energy: -15.135 flat angles C4'-P-C4' energy: -34.452 flat angles P-C4'-P energy: -25.273 tors. eta vs tors. theta energy: -46.075 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 34 Temperature: 1.150000 Total energy: -552.378582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.378582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.378582 (E_RNA) where: Base-Base interactions energy: -400.344 where: short stacking energy: -149.253 Base-Backbone interact. energy: 1.373 local terms energy: -153.407618 where: bonds (distance) C4'-P energy: -37.889 bonds (distance) P-C4' energy: -13.338 flat angles C4'-P-C4' energy: -32.554 flat angles P-C4'-P energy: -27.442 tors. eta vs tors. theta energy: -42.184 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 34 Temperature: 1.200000 Total energy: -552.029822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.029822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.029822 (E_RNA) where: Base-Base interactions energy: -389.856 where: short stacking energy: -148.937 Base-Backbone interact. energy: -0.204 local terms energy: -161.969784 where: bonds (distance) C4'-P energy: -39.574 bonds (distance) P-C4' energy: -13.856 flat angles C4'-P-C4' energy: -35.455 flat angles P-C4'-P energy: -30.002 tors. eta vs tors. theta energy: -43.083 Dist. restrs. and SS energy: 0.000 (S_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: 34 Temperature: 1.250000 Total energy: -555.763666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.763666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.763666 (E_RNA) where: Base-Base interactions energy: -396.756 where: short stacking energy: -144.038 Base-Backbone interact. energy: 1.270 local terms energy: -160.277613 where: bonds (distance) C4'-P energy: -39.351 bonds (distance) P-C4' energy: -15.163 flat angles C4'-P-C4' energy: -36.128 flat angles P-C4'-P energy: -28.048 tors. eta vs tors. theta energy: -41.588 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 34 Temperature: 1.300000 Total energy: -548.269046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.269046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.269046 (E_RNA) where: Base-Base interactions energy: -389.892 where: short stacking energy: -153.655 Base-Backbone interact. energy: 1.457 local terms energy: -159.833954 where: bonds (distance) C4'-P energy: -38.721 bonds (distance) P-C4' energy: -14.923 flat angles C4'-P-C4' energy: -33.825 flat angles P-C4'-P energy: -28.036 tors. eta vs tors. theta energy: -44.329 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 34 Temperature: 1.350000 Total energy: -545.862267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.862267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.862267 (E_RNA) where: Base-Base interactions energy: -385.697 where: short stacking energy: -149.370 Base-Backbone interact. energy: 0.582 local terms energy: -160.747957 where: bonds (distance) C4'-P energy: -38.710 bonds (distance) P-C4' energy: -15.417 flat angles C4'-P-C4' energy: -34.445 flat angles P-C4'-P energy: -28.779 tors. eta vs tors. theta energy: -43.397 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 35 Temperature: 0.900000 Total energy: -561.962318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.962318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.962318 (E_RNA) where: Base-Base interactions energy: -399.372 where: short stacking energy: -153.789 Base-Backbone interact. energy: 0.576 local terms energy: -163.166538 where: bonds (distance) C4'-P energy: -39.707 bonds (distance) P-C4' energy: -15.653 flat angles C4'-P-C4' energy: -34.805 flat angles P-C4'-P energy: -29.943 tors. eta vs tors. theta energy: -43.058 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 35 Temperature: 0.950000 Total energy: -563.868103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.868103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.868103 (E_RNA) where: Base-Base interactions energy: -405.486 where: short stacking energy: -149.414 Base-Backbone interact. energy: 1.060 local terms energy: -159.442280 where: bonds (distance) C4'-P energy: -38.462 bonds (distance) P-C4' energy: -15.414 flat angles C4'-P-C4' energy: -35.757 flat angles P-C4'-P energy: -27.969 tors. eta vs tors. theta energy: -41.840 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 35 Temperature: 1.000000 Total energy: -553.661931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.661931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.661931 (E_RNA) where: Base-Base interactions energy: -394.658 where: short stacking energy: -153.399 Base-Backbone interact. energy: 1.417 local terms energy: -160.420376 where: bonds (distance) C4'-P energy: -38.605 bonds (distance) P-C4' energy: -15.156 flat angles C4'-P-C4' energy: -36.287 flat angles P-C4'-P energy: -28.005 tors. eta vs tors. theta energy: -42.367 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 35 Temperature: 1.050000 Total energy: -559.577875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.577875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.577875 (E_RNA) where: Base-Base interactions energy: -399.902 where: short stacking energy: -147.816 Base-Backbone interact. energy: 1.122 local terms energy: -160.797868 where: bonds (distance) C4'-P energy: -39.165 bonds (distance) P-C4' energy: -15.184 flat angles C4'-P-C4' energy: -35.407 flat angles P-C4'-P energy: -29.802 tors. eta vs tors. theta energy: -41.240 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 35 Temperature: 1.100000 Total energy: -554.259852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.259852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.259852 (E_RNA) where: Base-Base interactions energy: -395.238 where: short stacking energy: -152.765 Base-Backbone interact. energy: 1.452 local terms energy: -160.473740 where: bonds (distance) C4'-P energy: -37.393 bonds (distance) P-C4' energy: -15.160 flat angles C4'-P-C4' energy: -36.553 flat angles P-C4'-P energy: -28.545 tors. eta vs tors. theta energy: -42.823 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 35 Temperature: 1.150000 Total energy: -545.326720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.326720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.326720 (E_RNA) where: Base-Base interactions energy: -390.433 where: short stacking energy: -145.364 Base-Backbone interact. energy: 1.444 local terms energy: -156.337653 where: bonds (distance) C4'-P energy: -37.633 bonds (distance) P-C4' energy: -14.899 flat angles C4'-P-C4' energy: -35.533 flat angles P-C4'-P energy: -27.768 tors. eta vs tors. theta energy: -40.506 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 35 Temperature: 1.200000 Total energy: -553.226358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.226358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.226358 (E_RNA) where: Base-Base interactions energy: -397.578 where: short stacking energy: -151.488 Base-Backbone interact. energy: 2.382 local terms energy: -158.029544 where: bonds (distance) C4'-P energy: -38.755 bonds (distance) P-C4' energy: -14.476 flat angles C4'-P-C4' energy: -34.838 flat angles P-C4'-P energy: -28.067 tors. eta vs tors. theta energy: -41.892 Dist. restrs. and SS energy: 0.000 (S_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: 35 Temperature: 1.250000 Total energy: -553.571605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.571605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.571605 (E_RNA) where: Base-Base interactions energy: -391.296 where: short stacking energy: -154.464 Base-Backbone interact. energy: 1.455 local terms energy: -163.730818 where: bonds (distance) C4'-P energy: -39.868 bonds (distance) P-C4' energy: -14.927 flat angles C4'-P-C4' energy: -35.940 flat angles P-C4'-P energy: -26.978 tors. eta vs tors. theta energy: -46.018 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 35 Temperature: 1.300000 Total energy: -552.676898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.676898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.676898 (E_RNA) where: Base-Base interactions energy: -398.405 where: short stacking energy: -145.726 Base-Backbone interact. energy: 2.669 local terms energy: -156.940323 where: bonds (distance) C4'-P energy: -39.483 bonds (distance) P-C4' energy: -14.716 flat angles C4'-P-C4' energy: -32.364 flat angles P-C4'-P energy: -27.137 tors. eta vs tors. theta energy: -43.240 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 35 Temperature: 1.350000 Total energy: -543.766228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.766228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.766228 (E_RNA) where: Base-Base interactions energy: -385.941 where: short stacking energy: -151.136 Base-Backbone interact. energy: 1.434 local terms energy: -159.258955 where: bonds (distance) C4'-P energy: -37.281 bonds (distance) P-C4' energy: -14.734 flat angles C4'-P-C4' energy: -35.282 flat angles P-C4'-P energy: -27.489 tors. eta vs tors. theta energy: -44.474 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 36 Temperature: 0.900000 Total energy: -559.432385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.432385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.432385 (E_RNA) where: Base-Base interactions energy: -398.508 where: short stacking energy: -153.374 Base-Backbone interact. energy: 2.093 local terms energy: -163.016621 where: bonds (distance) C4'-P energy: -39.023 bonds (distance) P-C4' energy: -14.480 flat angles C4'-P-C4' energy: -36.329 flat angles P-C4'-P energy: -29.015 tors. eta vs tors. theta energy: -44.170 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 36 Temperature: 0.950000 Total energy: -558.330033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.330033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.330033 (E_RNA) where: Base-Base interactions energy: -398.038 where: short stacking energy: -151.977 Base-Backbone interact. energy: 0.781 local terms energy: -161.073769 where: bonds (distance) C4'-P energy: -39.815 bonds (distance) P-C4' energy: -15.417 flat angles C4'-P-C4' energy: -36.461 flat angles P-C4'-P energy: -26.795 tors. eta vs tors. theta energy: -42.586 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 36 Temperature: 1.000000 Total energy: -557.529303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.529303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.529303 (E_RNA) where: Base-Base interactions energy: -391.455 where: short stacking energy: -158.429 Base-Backbone interact. energy: 0.722 local terms energy: -166.795980 where: bonds (distance) C4'-P energy: -38.622 bonds (distance) P-C4' energy: -15.653 flat angles C4'-P-C4' energy: -36.506 flat angles P-C4'-P energy: -29.581 tors. eta vs tors. theta energy: -46.434 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 36 Temperature: 1.050000 Total energy: -553.792904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.792904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.792904 (E_RNA) where: Base-Base interactions energy: -394.672 where: short stacking energy: -155.630 Base-Backbone interact. energy: 1.273 local terms energy: -160.394358 where: bonds (distance) C4'-P energy: -38.018 bonds (distance) P-C4' energy: -13.602 flat angles C4'-P-C4' energy: -36.205 flat angles P-C4'-P energy: -28.985 tors. eta vs tors. theta energy: -43.585 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 36 Temperature: 1.100000 Total energy: -556.654380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.654380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.654380 (E_RNA) where: Base-Base interactions energy: -399.547 where: short stacking energy: -152.890 Base-Backbone interact. energy: 2.881 local terms energy: -159.988662 where: bonds (distance) C4'-P energy: -38.800 bonds (distance) P-C4' energy: -15.650 flat angles C4'-P-C4' energy: -34.863 flat angles P-C4'-P energy: -29.244 tors. eta vs tors. theta energy: -41.433 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 36 Temperature: 1.150000 Total energy: -546.950331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.950331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.950331 (E_RNA) where: Base-Base interactions energy: -386.511 where: short stacking energy: -148.420 Base-Backbone interact. energy: 1.365 local terms energy: -161.803520 where: bonds (distance) C4'-P energy: -39.351 bonds (distance) P-C4' energy: -14.709 flat angles C4'-P-C4' energy: -33.988 flat angles P-C4'-P energy: -29.477 tors. eta vs tors. theta energy: -44.279 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 36 Temperature: 1.200000 Total energy: -554.478828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.478828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.478828 (E_RNA) where: Base-Base interactions energy: -394.652 where: short stacking energy: -151.729 Base-Backbone interact. energy: 1.429 local terms energy: -161.255955 where: bonds (distance) C4'-P energy: -38.482 bonds (distance) P-C4' energy: -12.816 flat angles C4'-P-C4' energy: -35.721 flat angles P-C4'-P energy: -28.092 tors. eta vs tors. theta energy: -46.145 Dist. restrs. and SS energy: 0.000 (S_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: 36 Temperature: 1.250000 Total energy: -549.184130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.184130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.184130 (E_RNA) where: Base-Base interactions energy: -391.229 where: short stacking energy: -148.427 Base-Backbone interact. energy: 2.799 local terms energy: -160.754312 where: bonds (distance) C4'-P energy: -39.574 bonds (distance) P-C4' energy: -14.025 flat angles C4'-P-C4' energy: -34.245 flat angles P-C4'-P energy: -28.798 tors. eta vs tors. theta energy: -44.112 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 36 Temperature: 1.300000 Total energy: -538.306192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.306192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.306192 (E_RNA) where: Base-Base interactions energy: -381.903 where: short stacking energy: -148.982 Base-Backbone interact. energy: 1.157 local terms energy: -157.560291 where: bonds (distance) C4'-P energy: -39.583 bonds (distance) P-C4' energy: -14.280 flat angles C4'-P-C4' energy: -35.953 flat angles P-C4'-P energy: -27.538 tors. eta vs tors. theta energy: -40.207 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 36 Temperature: 1.350000 Total energy: -542.204854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.204854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.204854 (E_RNA) where: Base-Base interactions energy: -383.192 where: short stacking energy: -141.097 Base-Backbone interact. energy: 1.059 local terms energy: -160.071286 where: bonds (distance) C4'-P energy: -38.093 bonds (distance) P-C4' energy: -15.650 flat angles C4'-P-C4' energy: -34.723 flat angles P-C4'-P energy: -30.077 tors. eta vs tors. theta energy: -41.529 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 37 Temperature: 0.900000 Total energy: -559.523249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.523249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.523249 (E_RNA) where: Base-Base interactions energy: -398.200 where: short stacking energy: -153.691 Base-Backbone interact. energy: 0.577 local terms energy: -161.900183 where: bonds (distance) C4'-P energy: -39.397 bonds (distance) P-C4' energy: -15.427 flat angles C4'-P-C4' energy: -34.696 flat angles P-C4'-P energy: -29.695 tors. eta vs tors. theta energy: -42.685 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 37 Temperature: 0.950000 Total energy: -551.388559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.388559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.388559 (E_RNA) where: Base-Base interactions energy: -392.446 where: short stacking energy: -155.854 Base-Backbone interact. energy: 0.792 local terms energy: -159.734089 where: bonds (distance) C4'-P energy: -36.039 bonds (distance) P-C4' energy: -14.498 flat angles C4'-P-C4' energy: -35.788 flat angles P-C4'-P energy: -28.154 tors. eta vs tors. theta energy: -45.255 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 37 Temperature: 1.000000 Total energy: -554.267436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.267436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.267436 (E_RNA) where: Base-Base interactions energy: -396.388 where: short stacking energy: -153.194 Base-Backbone interact. energy: 1.457 local terms energy: -159.336958 where: bonds (distance) C4'-P energy: -37.931 bonds (distance) P-C4' energy: -15.160 flat angles C4'-P-C4' energy: -36.261 flat angles P-C4'-P energy: -24.524 tors. eta vs tors. theta energy: -45.462 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 37 Temperature: 1.050000 Total energy: -558.311419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.311419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.311419 (E_RNA) where: Base-Base interactions energy: -400.192 where: short stacking energy: -148.158 Base-Backbone interact. energy: 1.378 local terms energy: -159.497375 where: bonds (distance) C4'-P energy: -38.560 bonds (distance) P-C4' energy: -15.403 flat angles C4'-P-C4' energy: -36.005 flat angles P-C4'-P energy: -27.110 tors. eta vs tors. theta energy: -42.420 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 37 Temperature: 1.100000 Total energy: -550.630071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.630071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.630071 (E_RNA) where: Base-Base interactions energy: -391.926 where: short stacking energy: -155.127 Base-Backbone interact. energy: 1.374 local terms energy: -160.077987 where: bonds (distance) C4'-P energy: -39.003 bonds (distance) P-C4' energy: -13.402 flat angles C4'-P-C4' energy: -36.305 flat angles P-C4'-P energy: -27.430 tors. eta vs tors. theta energy: -43.937 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 37 Temperature: 1.150000 Total energy: -544.283063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.283063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.283063 (E_RNA) where: Base-Base interactions energy: -383.761 where: short stacking energy: -140.990 Base-Backbone interact. energy: 1.322 local terms energy: -161.843457 where: bonds (distance) C4'-P energy: -39.699 bonds (distance) P-C4' energy: -15.156 flat angles C4'-P-C4' energy: -35.776 flat angles P-C4'-P energy: -29.834 tors. eta vs tors. theta energy: -41.378 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 37 Temperature: 1.200000 Total energy: -534.159966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.159966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.159966 (E_RNA) where: Base-Base interactions energy: -380.563 where: short stacking energy: -142.118 Base-Backbone interact. energy: 1.578 local terms energy: -155.175150 where: bonds (distance) C4'-P energy: -40.100 bonds (distance) P-C4' energy: -13.255 flat angles C4'-P-C4' energy: -36.584 flat angles P-C4'-P energy: -26.689 tors. eta vs tors. theta energy: -38.547 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 37 Temperature: 1.250000 Total energy: -540.678800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.678800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.678800 (E_RNA) where: Base-Base interactions energy: -384.146 where: short stacking energy: -150.821 Base-Backbone interact. energy: 1.135 local terms energy: -157.667971 where: bonds (distance) C4'-P energy: -38.605 bonds (distance) P-C4' energy: -14.730 flat angles C4'-P-C4' energy: -35.342 flat angles P-C4'-P energy: -27.630 tors. eta vs tors. theta energy: -41.361 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 37 Temperature: 1.300000 Total energy: -537.998401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.998401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.998401 (E_RNA) where: Base-Base interactions energy: -384.157 where: short stacking energy: -142.588 Base-Backbone interact. energy: 2.279 local terms energy: -156.120306 where: bonds (distance) C4'-P energy: -38.072 bonds (distance) P-C4' energy: -14.878 flat angles C4'-P-C4' energy: -34.307 flat angles P-C4'-P energy: -28.284 tors. eta vs tors. theta energy: -40.580 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 37 Temperature: 1.350000 Total energy: -542.216303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.216303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.216303 (E_RNA) where: Base-Base interactions energy: -389.150 where: short stacking energy: -147.260 Base-Backbone interact. energy: 1.437 local terms energy: -154.503165 where: bonds (distance) C4'-P energy: -38.403 bonds (distance) P-C4' energy: -13.853 flat angles C4'-P-C4' energy: -34.007 flat angles P-C4'-P energy: -27.759 tors. eta vs tors. theta energy: -40.482 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 38 Temperature: 0.900000 Total energy: -557.687731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.687731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.687731 (E_RNA) where: Base-Base interactions energy: -395.483 where: short stacking energy: -152.626 Base-Backbone interact. energy: 1.214 local terms energy: -163.418607 where: bonds (distance) C4'-P energy: -39.769 bonds (distance) P-C4' energy: -14.346 flat angles C4'-P-C4' energy: -36.450 flat angles P-C4'-P energy: -28.799 tors. eta vs tors. theta energy: -44.055 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 38 Temperature: 0.950000 Total energy: -558.028711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.028711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.028711 (E_RNA) where: Base-Base interactions energy: -400.099 where: short stacking energy: -153.530 Base-Backbone interact. energy: 1.433 local terms energy: -159.363283 where: bonds (distance) C4'-P energy: -39.031 bonds (distance) P-C4' energy: -13.856 flat angles C4'-P-C4' energy: -36.232 flat angles P-C4'-P energy: -28.209 tors. eta vs tors. theta energy: -42.034 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 38 Temperature: 1.000000 Total energy: -556.571344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.571344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.571344 (E_RNA) where: Base-Base interactions energy: -396.147 where: short stacking energy: -155.339 Base-Backbone interact. energy: 1.454 local terms energy: -161.878859 where: bonds (distance) C4'-P energy: -39.645 bonds (distance) P-C4' energy: -15.399 flat angles C4'-P-C4' energy: -36.347 flat angles P-C4'-P energy: -25.538 tors. eta vs tors. theta energy: -44.950 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 38 Temperature: 1.050000 Total energy: -554.921302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.921302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.921302 (E_RNA) where: Base-Base interactions energy: -391.209 where: short stacking energy: -154.274 Base-Backbone interact. energy: 1.450 local terms energy: -165.162239 where: bonds (distance) C4'-P energy: -39.661 bonds (distance) P-C4' energy: -15.414 flat angles C4'-P-C4' energy: -36.273 flat angles P-C4'-P energy: -29.351 tors. eta vs tors. theta energy: -44.463 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 38 Temperature: 1.100000 Total energy: -551.378031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.378031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.378031 (E_RNA) where: Base-Base interactions energy: -390.026 where: short stacking energy: -150.574 Base-Backbone interact. energy: 1.408 local terms energy: -162.759736 where: bonds (distance) C4'-P energy: -38.862 bonds (distance) P-C4' energy: -15.392 flat angles C4'-P-C4' energy: -35.671 flat angles P-C4'-P energy: -27.894 tors. eta vs tors. theta energy: -44.941 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 38 Temperature: 1.150000 Total energy: -552.243336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.243336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.243336 (E_RNA) where: Base-Base interactions energy: -389.879 where: short stacking energy: -152.678 Base-Backbone interact. energy: 1.387 local terms energy: -163.751891 where: bonds (distance) C4'-P energy: -39.785 bonds (distance) P-C4' energy: -15.647 flat angles C4'-P-C4' energy: -36.122 flat angles P-C4'-P energy: -27.643 tors. eta vs tors. theta energy: -44.555 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 38 Temperature: 1.200000 Total energy: -551.811524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.811524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.811524 (E_RNA) where: Base-Base interactions energy: -393.765 where: short stacking energy: -150.530 Base-Backbone interact. energy: 1.436 local terms energy: -159.482862 where: bonds (distance) C4'-P energy: -37.148 bonds (distance) P-C4' energy: -14.741 flat angles C4'-P-C4' energy: -34.605 flat angles P-C4'-P energy: -29.643 tors. eta vs tors. theta energy: -43.346 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 38 Temperature: 1.250000 Total energy: -546.081176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.081176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.081176 (E_RNA) where: Base-Base interactions energy: -386.490 where: short stacking energy: -151.230 Base-Backbone interact. energy: 1.457 local terms energy: -161.048263 where: bonds (distance) C4'-P energy: -38.394 bonds (distance) P-C4' energy: -14.476 flat angles C4'-P-C4' energy: -35.485 flat angles P-C4'-P energy: -29.527 tors. eta vs tors. theta energy: -43.166 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 38 Temperature: 1.300000 Total energy: -541.386496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.386496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.386496 (E_RNA) where: Base-Base interactions energy: -381.343 where: short stacking energy: -144.524 Base-Backbone interact. energy: 1.418 local terms energy: -161.462174 where: bonds (distance) C4'-P energy: -39.397 bonds (distance) P-C4' energy: -15.184 flat angles C4'-P-C4' energy: -35.567 flat angles P-C4'-P energy: -27.833 tors. eta vs tors. theta energy: -43.481 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 38 Temperature: 1.350000 Total energy: -538.652174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.652174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.652174 (E_RNA) where: Base-Base interactions energy: -383.963 where: short stacking energy: -149.306 Base-Backbone interact. energy: 1.303 local terms energy: -155.991910 where: bonds (distance) C4'-P energy: -39.521 bonds (distance) P-C4' energy: -14.905 flat angles C4'-P-C4' energy: -34.174 flat angles P-C4'-P energy: -25.581 tors. eta vs tors. theta energy: -41.811 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 39 Temperature: 0.900000 Total energy: -554.385625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.385625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.385625 (E_RNA) where: Base-Base interactions energy: -396.925 where: short stacking energy: -154.492 Base-Backbone interact. energy: 1.312 local terms energy: -158.771960 where: bonds (distance) C4'-P energy: -38.614 bonds (distance) P-C4' energy: -14.871 flat angles C4'-P-C4' energy: -31.948 flat angles P-C4'-P energy: -28.529 tors. eta vs tors. theta energy: -44.810 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 39 Temperature: 0.950000 Total energy: -557.174266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.174266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.174266 (E_RNA) where: Base-Base interactions energy: -402.229 where: short stacking energy: -147.511 Base-Backbone interact. energy: 1.289 local terms energy: -156.234733 where: bonds (distance) C4'-P energy: -38.080 bonds (distance) P-C4' energy: -15.156 flat angles C4'-P-C4' energy: -33.824 flat angles P-C4'-P energy: -27.061 tors. eta vs tors. theta energy: -42.113 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 39 Temperature: 1.000000 Total energy: -556.437070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.437070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.437070 (E_RNA) where: Base-Base interactions energy: -397.887 where: short stacking energy: -148.905 Base-Backbone interact. energy: 0.543 local terms energy: -159.092489 where: bonds (distance) C4'-P energy: -38.676 bonds (distance) P-C4' energy: -15.389 flat angles C4'-P-C4' energy: -35.139 flat angles P-C4'-P energy: -27.852 tors. eta vs tors. theta energy: -42.036 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 39 Temperature: 1.050000 Total energy: -560.252705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.252705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.252705 (E_RNA) where: Base-Base interactions energy: -403.606 where: short stacking energy: -146.034 Base-Backbone interact. energy: 1.394 local terms energy: -158.040760 where: bonds (distance) C4'-P energy: -38.854 bonds (distance) P-C4' energy: -15.191 flat angles C4'-P-C4' energy: -35.915 flat angles P-C4'-P energy: -27.439 tors. eta vs tors. theta energy: -40.641 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 39 Temperature: 1.100000 Total energy: -551.952488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.952488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.952488 (E_RNA) where: Base-Base interactions energy: -395.398 where: short stacking energy: -156.693 Base-Backbone interact. energy: 2.267 local terms energy: -158.820610 where: bonds (distance) C4'-P energy: -35.757 bonds (distance) P-C4' energy: -15.653 flat angles C4'-P-C4' energy: -35.077 flat angles P-C4'-P energy: -25.583 tors. eta vs tors. theta energy: -46.749 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 39 Temperature: 1.150000 Total energy: -537.956763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.956763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.956763 (E_RNA) where: Base-Base interactions energy: -385.289 where: short stacking energy: -139.510 Base-Backbone interact. energy: 2.919 local terms energy: -155.586479 where: bonds (distance) C4'-P energy: -38.907 bonds (distance) P-C4' energy: -15.135 flat angles C4'-P-C4' energy: -34.409 flat angles P-C4'-P energy: -27.799 tors. eta vs tors. theta energy: -39.336 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 39 Temperature: 1.200000 Total energy: -549.345159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.345159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.345159 (E_RNA) where: Base-Base interactions energy: -390.278 where: short stacking energy: -146.424 Base-Backbone interact. energy: 1.454 local terms energy: -160.520843 where: bonds (distance) C4'-P energy: -39.475 bonds (distance) P-C4' energy: -15.421 flat angles C4'-P-C4' energy: -34.916 flat angles P-C4'-P energy: -28.189 tors. eta vs tors. theta energy: -42.520 Dist. restrs. and SS energy: 0.000 (S_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: 39 Temperature: 1.250000 Total energy: -548.094351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.094351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.094351 (E_RNA) where: Base-Base interactions energy: -386.893 where: short stacking energy: -148.549 Base-Backbone interact. energy: 1.455 local terms energy: -162.656005 where: bonds (distance) C4'-P energy: -39.367 bonds (distance) P-C4' energy: -15.396 flat angles C4'-P-C4' energy: -35.550 flat angles P-C4'-P energy: -28.451 tors. eta vs tors. theta energy: -43.892 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 39 Temperature: 1.300000 Total energy: -533.725487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.725487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.725487 (E_RNA) where: Base-Base interactions energy: -385.658 where: short stacking energy: -145.979 Base-Backbone interact. energy: 2.131 local terms energy: -150.198418 where: bonds (distance) C4'-P energy: -38.510 bonds (distance) P-C4' energy: -13.415 flat angles C4'-P-C4' energy: -32.144 flat angles P-C4'-P energy: -27.255 tors. eta vs tors. theta energy: -38.874 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 39 Temperature: 1.350000 Total energy: -557.922154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.922154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.922154 (E_RNA) where: Base-Base interactions energy: -398.154 where: short stacking energy: -154.508 Base-Backbone interact. energy: 0.582 local terms energy: -160.350005 where: bonds (distance) C4'-P energy: -37.533 bonds (distance) P-C4' energy: -15.417 flat angles C4'-P-C4' energy: -36.040 flat angles P-C4'-P energy: -28.335 tors. eta vs tors. theta energy: -43.025 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 40 Temperature: 0.900000 Total energy: -561.109944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.109944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.109944 (E_RNA) where: Base-Base interactions energy: -405.952 where: short stacking energy: -150.767 Base-Backbone interact. energy: 1.369 local terms energy: -156.527412 where: bonds (distance) C4'-P energy: -37.460 bonds (distance) P-C4' energy: -15.396 flat angles C4'-P-C4' energy: -35.576 flat angles P-C4'-P energy: -27.266 tors. eta vs tors. theta energy: -40.830 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 40 Temperature: 0.950000 Total energy: -552.873142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.873142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.873142 (E_RNA) where: Base-Base interactions energy: -392.823 where: short stacking energy: -156.463 Base-Backbone interact. energy: 1.360 local terms energy: -161.409644 where: bonds (distance) C4'-P energy: -39.599 bonds (distance) P-C4' energy: -14.741 flat angles C4'-P-C4' energy: -35.906 flat angles P-C4'-P energy: -25.774 tors. eta vs tors. theta energy: -45.389 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 40 Temperature: 1.000000 Total energy: -558.792997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.792997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.792997 (E_RNA) where: Base-Base interactions energy: -400.835 where: short stacking energy: -148.218 Base-Backbone interact. energy: 1.349 local terms energy: -159.306831 where: bonds (distance) C4'-P energy: -39.885 bonds (distance) P-C4' energy: -15.421 flat angles C4'-P-C4' energy: -35.986 flat angles P-C4'-P energy: -26.823 tors. eta vs tors. theta energy: -41.193 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 40 Temperature: 1.050000 Total energy: -553.420660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.420660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.420660 (E_RNA) where: Base-Base interactions energy: -393.553 where: short stacking energy: -149.395 Base-Backbone interact. energy: 1.175 local terms energy: -161.043104 where: bonds (distance) C4'-P energy: -40.001 bonds (distance) P-C4' energy: -15.184 flat angles C4'-P-C4' energy: -35.261 flat angles P-C4'-P energy: -27.786 tors. eta vs tors. theta energy: -42.810 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 40 Temperature: 1.100000 Total energy: -552.135572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.135572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.135572 (E_RNA) where: Base-Base interactions energy: -393.612 where: short stacking energy: -154.416 Base-Backbone interact. energy: 1.008 local terms energy: -159.531703 where: bonds (distance) C4'-P energy: -38.093 bonds (distance) P-C4' energy: -13.430 flat angles C4'-P-C4' energy: -35.338 flat angles P-C4'-P energy: -29.034 tors. eta vs tors. theta energy: -43.637 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 40 Temperature: 1.150000 Total energy: -550.619053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.619053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.619053 (E_RNA) where: Base-Base interactions energy: -392.076 where: short stacking energy: -154.811 Base-Backbone interact. energy: 1.457 local terms energy: -159.999988 where: bonds (distance) C4'-P energy: -38.436 bonds (distance) P-C4' energy: -12.979 flat angles C4'-P-C4' energy: -36.516 flat angles P-C4'-P energy: -27.571 tors. eta vs tors. theta energy: -44.497 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 40 Temperature: 1.200000 Total energy: -540.627319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.627319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.627319 (E_RNA) where: Base-Base interactions energy: -383.779 where: short stacking energy: -147.966 Base-Backbone interact. energy: 1.385 local terms energy: -158.233958 where: bonds (distance) C4'-P energy: -38.287 bonds (distance) P-C4' energy: -14.498 flat angles C4'-P-C4' energy: -33.144 flat angles P-C4'-P energy: -28.388 tors. eta vs tors. theta energy: -43.918 Dist. restrs. and SS energy: 0.000 (S_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: 40 Temperature: 1.250000 Total energy: -557.046496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.046496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.046496 (E_RNA) where: Base-Base interactions energy: -401.069 where: short stacking energy: -149.263 Base-Backbone interact. energy: 1.378 local terms energy: -157.355678 where: bonds (distance) C4'-P energy: -38.204 bonds (distance) P-C4' energy: -14.476 flat angles C4'-P-C4' energy: -36.410 flat angles P-C4'-P energy: -26.230 tors. eta vs tors. theta energy: -42.035 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 40 Temperature: 1.300000 Total energy: -541.479753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.479753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.479753 (E_RNA) where: Base-Base interactions energy: -383.965 where: short stacking energy: -146.508 Base-Backbone interact. energy: 1.052 local terms energy: -158.566387 where: bonds (distance) C4'-P energy: -39.467 bonds (distance) P-C4' energy: -15.160 flat angles C4'-P-C4' energy: -35.984 flat angles P-C4'-P energy: -25.935 tors. eta vs tors. theta energy: -42.021 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 40 Temperature: 1.350000 Total energy: -547.232016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.232016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.232016 (E_RNA) where: Base-Base interactions energy: -391.607 where: short stacking energy: -147.053 Base-Backbone interact. energy: 1.315 local terms energy: -156.940467 where: bonds (distance) C4'-P energy: -38.651 bonds (distance) P-C4' energy: -14.047 flat angles C4'-P-C4' energy: -35.636 flat angles P-C4'-P energy: -27.511 tors. eta vs tors. theta energy: -41.096 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 41 Temperature: 0.900000 Total energy: -564.477314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.477314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.477314 (E_RNA) where: Base-Base interactions energy: -406.295 where: short stacking energy: -149.513 Base-Backbone interact. energy: 1.314 local terms energy: -159.496465 where: bonds (distance) C4'-P energy: -39.583 bonds (distance) P-C4' energy: -14.902 flat angles C4'-P-C4' energy: -34.357 flat angles P-C4'-P energy: -28.988 tors. eta vs tors. theta energy: -41.666 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 41 Temperature: 0.950000 Total energy: -560.198772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.198772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.198772 (E_RNA) where: Base-Base interactions energy: -406.894 where: short stacking energy: -148.927 Base-Backbone interact. energy: 2.426 local terms energy: -155.730177 where: bonds (distance) C4'-P energy: -39.023 bonds (distance) P-C4' energy: -14.874 flat angles C4'-P-C4' energy: -33.889 flat angles P-C4'-P energy: -25.617 tors. eta vs tors. theta energy: -42.328 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 41 Temperature: 1.000000 Total energy: -562.549499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.549499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.549499 (E_RNA) where: Base-Base interactions energy: -400.259 where: short stacking energy: -154.789 Base-Backbone interact. energy: 0.978 local terms energy: -163.268880 where: bonds (distance) C4'-P energy: -39.190 bonds (distance) P-C4' energy: -15.647 flat angles C4'-P-C4' energy: -36.078 flat angles P-C4'-P energy: -28.903 tors. eta vs tors. theta energy: -43.452 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 41 Temperature: 1.050000 Total energy: -548.806425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.806425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.806425 (E_RNA) where: Base-Base interactions energy: -390.303 where: short stacking energy: -149.156 Base-Backbone interact. energy: 1.451 local terms energy: -159.953721 where: bonds (distance) C4'-P energy: -39.359 bonds (distance) P-C4' energy: -14.902 flat angles C4'-P-C4' energy: -34.834 flat angles P-C4'-P energy: -28.709 tors. eta vs tors. theta energy: -42.149 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 41 Temperature: 1.100000 Total energy: -544.755735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.755735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.755735 (E_RNA) where: Base-Base interactions energy: -385.654 where: short stacking energy: -150.310 Base-Backbone interact. energy: 1.318 local terms energy: -160.420074 where: bonds (distance) C4'-P energy: -38.622 bonds (distance) P-C4' energy: -15.414 flat angles C4'-P-C4' energy: -35.547 flat angles P-C4'-P energy: -27.688 tors. eta vs tors. theta energy: -43.149 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 41 Temperature: 1.150000 Total energy: -553.569850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.569850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.569850 (E_RNA) where: Base-Base interactions energy: -393.198 where: short stacking energy: -156.489 Base-Backbone interact. energy: 2.167 local terms energy: -162.538843 where: bonds (distance) C4'-P energy: -39.483 bonds (distance) P-C4' energy: -14.712 flat angles C4'-P-C4' energy: -36.436 flat angles P-C4'-P energy: -27.407 tors. eta vs tors. theta energy: -44.501 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 41 Temperature: 1.200000 Total energy: -550.245555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.245555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.245555 (E_RNA) where: Base-Base interactions energy: -389.191 where: short stacking energy: -145.920 Base-Backbone interact. energy: 1.212 local terms energy: -162.266788 where: bonds (distance) C4'-P energy: -38.845 bonds (distance) P-C4' energy: -14.973 flat angles C4'-P-C4' energy: -36.504 flat angles P-C4'-P energy: -29.677 tors. eta vs tors. theta energy: -42.267 Dist. restrs. and SS energy: 0.000 (S_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: 41 Temperature: 1.250000 Total energy: -545.486906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.486906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.486906 (E_RNA) where: Base-Base interactions energy: -392.428 where: short stacking energy: -148.930 Base-Backbone interact. energy: 0.847 local terms energy: -153.905775 where: bonds (distance) C4'-P energy: -39.066 bonds (distance) P-C4' energy: -15.650 flat angles C4'-P-C4' energy: -33.317 flat angles P-C4'-P energy: -25.900 tors. eta vs tors. theta energy: -39.973 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 41 Temperature: 1.300000 Total energy: -550.387931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.387931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.387931 (E_RNA) where: Base-Base interactions energy: -401.827 where: short stacking energy: -145.726 Base-Backbone interact. energy: 1.327 local terms energy: -149.888236 where: bonds (distance) C4'-P energy: -36.175 bonds (distance) P-C4' energy: -14.215 flat angles C4'-P-C4' energy: -32.476 flat angles P-C4'-P energy: -26.666 tors. eta vs tors. theta energy: -40.356 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 41 Temperature: 1.350000 Total energy: -541.021707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.021707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.021707 (E_RNA) where: Base-Base interactions energy: -387.407 where: short stacking energy: -143.883 Base-Backbone interact. energy: 1.357 local terms energy: -154.971520 where: bonds (distance) C4'-P energy: -37.595 bonds (distance) P-C4' energy: -13.065 flat angles C4'-P-C4' energy: -34.642 flat angles P-C4'-P energy: -29.096 tors. eta vs tors. theta energy: -40.574 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 42 Temperature: 0.900000 Total energy: -560.256590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.256590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.256590 (E_RNA) where: Base-Base interactions energy: -404.699 where: short stacking energy: -149.982 Base-Backbone interact. energy: 1.351 local terms energy: -156.908257 where: bonds (distance) C4'-P energy: -39.057 bonds (distance) P-C4' energy: -14.451 flat angles C4'-P-C4' energy: -35.170 flat angles P-C4'-P energy: -26.511 tors. eta vs tors. theta energy: -41.719 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 42 Temperature: 0.950000 Total energy: -557.117556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.117556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.117556 (E_RNA) where: Base-Base interactions energy: -394.938 where: short stacking energy: -157.284 Base-Backbone interact. energy: 0.644 local terms energy: -162.823134 where: bonds (distance) C4'-P energy: -38.552 bonds (distance) P-C4' energy: -15.417 flat angles C4'-P-C4' energy: -34.868 flat angles P-C4'-P energy: -28.349 tors. eta vs tors. theta energy: -45.637 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 42 Temperature: 1.000000 Total energy: -557.124360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.124360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.124360 (E_RNA) where: Base-Base interactions energy: -397.152 where: short stacking energy: -153.668 Base-Backbone interact. energy: 0.686 local terms energy: -160.657806 where: bonds (distance) C4'-P energy: -39.173 bonds (distance) P-C4' energy: -15.188 flat angles C4'-P-C4' energy: -36.128 flat angles P-C4'-P energy: -25.394 tors. eta vs tors. theta energy: -44.774 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 42 Temperature: 1.050000 Total energy: -556.610426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.610426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.610426 (E_RNA) where: Base-Base interactions energy: -394.787 where: short stacking energy: -151.204 Base-Backbone interact. energy: 1.444 local terms energy: -163.267822 where: bonds (distance) C4'-P energy: -39.475 bonds (distance) P-C4' energy: -15.160 flat angles C4'-P-C4' energy: -36.182 flat angles P-C4'-P energy: -29.990 tors. eta vs tors. theta energy: -42.461 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 42 Temperature: 1.100000 Total energy: -562.449493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.449493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.449493 (E_RNA) where: Base-Base interactions energy: -403.290 where: short stacking energy: -148.859 Base-Backbone interact. energy: 1.176 local terms energy: -160.334886 where: bonds (distance) C4'-P energy: -37.902 bonds (distance) P-C4' energy: -14.927 flat angles C4'-P-C4' energy: -35.530 flat angles P-C4'-P energy: -29.294 tors. eta vs tors. theta energy: -42.682 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 42 Temperature: 1.150000 Total energy: -549.640811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.640811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.640811 (E_RNA) where: Base-Base interactions energy: -393.404 where: short stacking energy: -153.019 Base-Backbone interact. energy: 2.216 local terms energy: -158.452778 where: bonds (distance) C4'-P energy: -38.382 bonds (distance) P-C4' energy: -14.899 flat angles C4'-P-C4' energy: -36.144 flat angles P-C4'-P energy: -28.351 tors. eta vs tors. theta energy: -40.677 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 42 Temperature: 1.200000 Total energy: -548.496293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.496293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.496293 (E_RNA) where: Base-Base interactions energy: -393.026 where: short stacking energy: -147.049 Base-Backbone interact. energy: -0.713 local terms energy: -154.756917 where: bonds (distance) C4'-P energy: -38.916 bonds (distance) P-C4' energy: -14.712 flat angles C4'-P-C4' energy: -30.849 flat angles P-C4'-P energy: -29.362 tors. eta vs tors. theta energy: -40.919 Dist. restrs. and SS energy: 0.000 (S_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: 42 Temperature: 1.250000 Total energy: -550.774097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.774097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.774097 (E_RNA) where: Base-Base interactions energy: -390.847 where: short stacking energy: -148.175 Base-Backbone interact. energy: 1.779 local terms energy: -161.705390 where: bonds (distance) C4'-P energy: -38.694 bonds (distance) P-C4' energy: -13.856 flat angles C4'-P-C4' energy: -35.340 flat angles P-C4'-P energy: -28.903 tors. eta vs tors. theta energy: -44.913 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 42 Temperature: 1.300000 Total energy: -548.074909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.074909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.074909 (E_RNA) where: Base-Base interactions energy: -391.712 where: short stacking energy: -141.532 Base-Backbone interact. energy: 1.399 local terms energy: -157.762570 where: bonds (distance) C4'-P energy: -36.962 bonds (distance) P-C4' energy: -15.160 flat angles C4'-P-C4' energy: -34.510 flat angles P-C4'-P energy: -28.642 tors. eta vs tors. theta energy: -42.489 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 42 Temperature: 1.350000 Total energy: -550.344967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.344967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.344967 (E_RNA) where: Base-Base interactions energy: -390.768 where: short stacking energy: -152.449 Base-Backbone interact. energy: 1.130 local terms energy: -160.706597 where: bonds (distance) C4'-P energy: -39.405 bonds (distance) P-C4' energy: -15.653 flat angles C4'-P-C4' energy: -31.178 flat angles P-C4'-P energy: -29.333 tors. eta vs tors. theta energy: -45.137 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 43 Temperature: 0.900000 Total energy: -560.114549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.114549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.114549 (E_RNA) where: Base-Base interactions energy: -401.879 where: short stacking energy: -149.029 Base-Backbone interact. energy: 1.357 local terms energy: -159.592201 where: bonds (distance) C4'-P energy: -39.023 bonds (distance) P-C4' energy: -15.421 flat angles C4'-P-C4' energy: -35.638 flat angles P-C4'-P energy: -28.608 tors. eta vs tors. theta energy: -40.903 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 43 Temperature: 0.950000 Total energy: -553.440405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.440405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.440405 (E_RNA) where: Base-Base interactions energy: -398.490 where: short stacking energy: -153.761 Base-Backbone interact. energy: 1.400 local terms energy: -156.350450 where: bonds (distance) C4'-P energy: -39.574 bonds (distance) P-C4' energy: -14.047 flat angles C4'-P-C4' energy: -35.421 flat angles P-C4'-P energy: -23.516 tors. eta vs tors. theta energy: -43.792 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 43 Temperature: 1.000000 Total energy: -551.017154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.017154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.017154 (E_RNA) where: Base-Base interactions energy: -393.420 where: short stacking energy: -146.607 Base-Backbone interact. energy: 1.386 local terms energy: -158.982571 where: bonds (distance) C4'-P energy: -37.372 bonds (distance) P-C4' energy: -14.265 flat angles C4'-P-C4' energy: -37.046 flat angles P-C4'-P energy: -28.586 tors. eta vs tors. theta energy: -41.714 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 43 Temperature: 1.050000 Total energy: -561.229518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.229518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.229518 (E_RNA) where: Base-Base interactions energy: -404.083 where: short stacking energy: -146.577 Base-Backbone interact. energy: 1.914 local terms energy: -159.060924 where: bonds (distance) C4'-P energy: -39.397 bonds (distance) P-C4' energy: -14.666 flat angles C4'-P-C4' energy: -35.726 flat angles P-C4'-P energy: -26.893 tors. eta vs tors. theta energy: -42.380 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 43 Temperature: 1.100000 Total energy: -556.711638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.711638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.711638 (E_RNA) where: Base-Base interactions energy: -397.923 where: short stacking energy: -150.311 Base-Backbone interact. energy: 0.733 local terms energy: -159.522575 where: bonds (distance) C4'-P energy: -38.084 bonds (distance) P-C4' energy: -14.635 flat angles C4'-P-C4' energy: -34.942 flat angles P-C4'-P energy: -29.103 tors. eta vs tors. theta energy: -42.758 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 43 Temperature: 1.150000 Total energy: -549.074421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.074421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.074421 (E_RNA) where: Base-Base interactions energy: -389.545 where: short stacking energy: -154.197 Base-Backbone interact. energy: 1.398 local terms energy: -160.927483 where: bonds (distance) C4'-P energy: -39.475 bonds (distance) P-C4' energy: -13.595 flat angles C4'-P-C4' energy: -34.865 flat angles P-C4'-P energy: -29.427 tors. eta vs tors. theta energy: -43.565 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 43 Temperature: 1.200000 Total energy: -546.752290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.752290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.752290 (E_RNA) where: Base-Base interactions energy: -388.959 where: short stacking energy: -149.457 Base-Backbone interact. energy: 1.445 local terms energy: -159.238393 where: bonds (distance) C4'-P energy: -39.475 bonds (distance) P-C4' energy: -14.619 flat angles C4'-P-C4' energy: -34.867 flat angles P-C4'-P energy: -26.618 tors. eta vs tors. theta energy: -43.659 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 43 Temperature: 1.250000 Total energy: -551.140232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.140232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.140232 (E_RNA) where: Base-Base interactions energy: -395.993 where: short stacking energy: -146.133 Base-Backbone interact. energy: 1.395 local terms energy: -156.542913 where: bonds (distance) C4'-P energy: -37.852 bonds (distance) P-C4' energy: -14.448 flat angles C4'-P-C4' energy: -34.945 flat angles P-C4'-P energy: -28.641 tors. eta vs tors. theta energy: -40.657 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 43 Temperature: 1.300000 Total energy: -550.644262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.644262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.644262 (E_RNA) where: Base-Base interactions energy: -392.299 where: short stacking energy: -153.706 Base-Backbone interact. energy: 1.451 local terms energy: -159.795535 where: bonds (distance) C4'-P energy: -37.086 bonds (distance) P-C4' energy: -14.089 flat angles C4'-P-C4' energy: -35.041 flat angles P-C4'-P energy: -28.532 tors. eta vs tors. theta energy: -45.048 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 43 Temperature: 1.350000 Total energy: -538.639574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.639574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.639574 (E_RNA) where: Base-Base interactions energy: -382.366 where: short stacking energy: -143.395 Base-Backbone interact. energy: 1.452 local terms energy: -157.725238 where: bonds (distance) C4'-P energy: -38.676 bonds (distance) P-C4' energy: -14.240 flat angles C4'-P-C4' energy: -33.921 flat angles P-C4'-P energy: -28.119 tors. eta vs tors. theta energy: -42.770 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 44 Temperature: 0.900000 Total energy: -562.132135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.132135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.132135 (E_RNA) where: Base-Base interactions energy: -401.098 where: short stacking energy: -149.926 Base-Backbone interact. energy: 1.164 local terms energy: -162.197824 where: bonds (distance) C4'-P energy: -38.845 bonds (distance) P-C4' energy: -15.188 flat angles C4'-P-C4' energy: -36.833 flat angles P-C4'-P energy: -29.782 tors. eta vs tors. theta energy: -41.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 44 Temperature: 0.950000 Total energy: -555.062633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.062633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.062633 (E_RNA) where: Base-Base interactions energy: -394.797 where: short stacking energy: -155.273 Base-Backbone interact. energy: 1.363 local terms energy: -161.629246 where: bonds (distance) C4'-P energy: -39.885 bonds (distance) P-C4' energy: -14.381 flat angles C4'-P-C4' energy: -34.886 flat angles P-C4'-P energy: -28.575 tors. eta vs tors. theta energy: -43.903 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 44 Temperature: 1.000000 Total energy: -553.753673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.753673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.753673 (E_RNA) where: Base-Base interactions energy: -393.547 where: short stacking energy: -153.875 Base-Backbone interact. energy: 1.454 local terms energy: -161.660180 where: bonds (distance) C4'-P energy: -39.893 bonds (distance) P-C4' energy: -13.856 flat angles C4'-P-C4' energy: -35.619 flat angles P-C4'-P energy: -26.506 tors. eta vs tors. theta energy: -45.787 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 44 Temperature: 1.050000 Total energy: -562.286395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.286395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.286395 (E_RNA) where: Base-Base interactions energy: -403.092 where: short stacking energy: -151.315 Base-Backbone interact. energy: 1.412 local terms energy: -160.606950 where: bonds (distance) C4'-P energy: -38.462 bonds (distance) P-C4' energy: -15.650 flat angles C4'-P-C4' energy: -36.413 flat angles P-C4'-P energy: -28.058 tors. eta vs tors. theta energy: -42.025 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 44 Temperature: 1.100000 Total energy: -552.993264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.993264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.993264 (E_RNA) where: Base-Base interactions energy: -392.815 where: short stacking energy: -156.588 Base-Backbone interact. energy: 1.457 local terms energy: -161.635302 where: bonds (distance) C4'-P energy: -39.405 bonds (distance) P-C4' energy: -14.025 flat angles C4'-P-C4' energy: -35.531 flat angles P-C4'-P energy: -27.188 tors. eta vs tors. theta energy: -45.486 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 44 Temperature: 1.150000 Total energy: -551.420095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.420095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.420095 (E_RNA) where: Base-Base interactions energy: -394.110 where: short stacking energy: -152.578 Base-Backbone interact. energy: 1.453 local terms energy: -158.762950 where: bonds (distance) C4'-P energy: -39.661 bonds (distance) P-C4' energy: -13.409 flat angles C4'-P-C4' energy: -36.550 flat angles P-C4'-P energy: -25.453 tors. eta vs tors. theta energy: -43.690 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 44 Temperature: 1.200000 Total energy: -554.044405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.044405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.044405 (E_RNA) where: Base-Base interactions energy: -395.444 where: short stacking energy: -152.714 Base-Backbone interact. energy: 0.511 local terms energy: -159.110749 where: bonds (distance) C4'-P energy: -39.475 bonds (distance) P-C4' energy: -14.673 flat angles C4'-P-C4' energy: -34.013 flat angles P-C4'-P energy: -27.672 tors. eta vs tors. theta energy: -43.278 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 44 Temperature: 1.250000 Total energy: -551.748702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.748702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.748702 (E_RNA) where: Base-Base interactions energy: -398.339 where: short stacking energy: -144.338 Base-Backbone interact. energy: 0.707 local terms energy: -154.115918 where: bonds (distance) C4'-P energy: -39.885 bonds (distance) P-C4' energy: -14.476 flat angles C4'-P-C4' energy: -34.889 flat angles P-C4'-P energy: -23.423 tors. eta vs tors. theta energy: -41.443 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 44 Temperature: 1.300000 Total energy: -541.215731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.215731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.215731 (E_RNA) where: Base-Base interactions energy: -383.772 where: short stacking energy: -148.606 Base-Backbone interact. energy: 1.457 local terms energy: -158.901354 where: bonds (distance) C4'-P energy: -38.783 bonds (distance) P-C4' energy: -13.663 flat angles C4'-P-C4' energy: -34.813 flat angles P-C4'-P energy: -28.150 tors. eta vs tors. theta energy: -43.491 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 44 Temperature: 1.350000 Total energy: -551.802563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.802563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.802563 (E_RNA) where: Base-Base interactions energy: -392.892 where: short stacking energy: -153.903 Base-Backbone interact. energy: 1.323 local terms energy: -160.233029 where: bonds (distance) C4'-P energy: -38.837 bonds (distance) P-C4' energy: -13.789 flat angles C4'-P-C4' energy: -36.433 flat angles P-C4'-P energy: -28.878 tors. eta vs tors. theta energy: -42.296 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 45 Temperature: 0.900000 Total energy: -560.678981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.678981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.678981 (E_RNA) where: Base-Base interactions energy: -403.320 where: short stacking energy: -150.238 Base-Backbone interact. energy: 1.091 local terms energy: -158.449935 where: bonds (distance) C4'-P energy: -39.297 bonds (distance) P-C4' energy: -14.730 flat angles C4'-P-C4' energy: -36.045 flat angles P-C4'-P energy: -27.119 tors. eta vs tors. theta energy: -41.259 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 45 Temperature: 0.950000 Total energy: -553.435412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.435412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.435412 (E_RNA) where: Base-Base interactions energy: -395.619 where: short stacking energy: -155.429 Base-Backbone interact. energy: 1.225 local terms energy: -159.041347 where: bonds (distance) C4'-P energy: -39.583 bonds (distance) P-C4' energy: -13.600 flat angles C4'-P-C4' energy: -34.870 flat angles P-C4'-P energy: -27.679 tors. eta vs tors. theta energy: -43.310 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 45 Temperature: 1.000000 Total energy: -554.028724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.028724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.028724 (E_RNA) where: Base-Base interactions energy: -394.788 where: short stacking energy: -151.735 Base-Backbone interact. energy: 1.358 local terms energy: -160.598656 where: bonds (distance) C4'-P energy: -38.155 bonds (distance) P-C4' energy: -14.871 flat angles C4'-P-C4' energy: -35.357 flat angles P-C4'-P energy: -28.504 tors. eta vs tors. theta energy: -43.712 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 45 Temperature: 1.050000 Total energy: -558.055101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.055101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.055101 (E_RNA) where: Base-Base interactions energy: -399.065 where: short stacking energy: -149.863 Base-Backbone interact. energy: 1.391 local terms energy: -160.381350 where: bonds (distance) C4'-P energy: -39.475 bonds (distance) P-C4' energy: -14.963 flat angles C4'-P-C4' energy: -36.338 flat angles P-C4'-P energy: -27.355 tors. eta vs tors. theta energy: -42.250 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 45 Temperature: 1.100000 Total energy: -549.797546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.797546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.797546 (E_RNA) where: Base-Base interactions energy: -392.192 where: short stacking energy: -146.308 Base-Backbone interact. energy: 1.443 local terms energy: -159.048735 where: bonds (distance) C4'-P energy: -38.987 bonds (distance) P-C4' energy: -15.414 flat angles C4'-P-C4' energy: -34.891 flat angles P-C4'-P energy: -29.695 tors. eta vs tors. theta energy: -40.062 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 45 Temperature: 1.150000 Total energy: -553.008793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.008793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.008793 (E_RNA) where: Base-Base interactions energy: -394.007 where: short stacking energy: -151.941 Base-Backbone interact. energy: 1.166 local terms energy: -160.166983 where: bonds (distance) C4'-P energy: -39.868 bonds (distance) P-C4' energy: -15.160 flat angles C4'-P-C4' energy: -33.744 flat angles P-C4'-P energy: -28.574 tors. eta vs tors. theta energy: -42.822 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 45 Temperature: 1.200000 Total energy: -543.212984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.212984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.212984 (E_RNA) where: Base-Base interactions energy: -387.830 where: short stacking energy: -145.156 Base-Backbone interact. energy: 1.389 local terms energy: -156.771971 where: bonds (distance) C4'-P energy: -40.108 bonds (distance) P-C4' energy: -15.160 flat angles C4'-P-C4' energy: -33.552 flat angles P-C4'-P energy: -28.555 tors. eta vs tors. theta energy: -39.398 Dist. restrs. and SS energy: 0.000 (S_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: 45 Temperature: 1.250000 Total energy: -539.702941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.702941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.702941 (E_RNA) where: Base-Base interactions energy: -384.801 where: short stacking energy: -146.979 Base-Backbone interact. energy: 1.432 local terms energy: -156.333599 where: bonds (distance) C4'-P energy: -39.876 bonds (distance) P-C4' energy: -15.653 flat angles C4'-P-C4' energy: -35.758 flat angles P-C4'-P energy: -24.898 tors. eta vs tors. theta energy: -40.148 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 45 Temperature: 1.300000 Total energy: -540.199312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.199312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.199312 (E_RNA) where: Base-Base interactions energy: -388.887 where: short stacking energy: -147.704 Base-Backbone interact. energy: 3.031 local terms energy: -154.343492 where: bonds (distance) C4'-P energy: -37.798 bonds (distance) P-C4' energy: -15.160 flat angles C4'-P-C4' energy: -31.812 flat angles P-C4'-P energy: -26.270 tors. eta vs tors. theta energy: -43.303 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 45 Temperature: 1.350000 Total energy: -546.586767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.586767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.586767 (E_RNA) where: Base-Base interactions energy: -389.348 where: short stacking energy: -150.299 Base-Backbone interact. energy: 1.452 local terms energy: -158.690977 where: bonds (distance) C4'-P energy: -37.505 bonds (distance) P-C4' energy: -15.156 flat angles C4'-P-C4' energy: -35.456 flat angles P-C4'-P energy: -29.510 tors. eta vs tors. theta energy: -41.063 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 46 Temperature: 0.900000 Total energy: -555.056788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.056788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.056788 (E_RNA) where: Base-Base interactions energy: -395.424 where: short stacking energy: -152.345 Base-Backbone interact. energy: 1.441 local terms energy: -161.074177 where: bonds (distance) C4'-P energy: -39.289 bonds (distance) P-C4' energy: -14.902 flat angles C4'-P-C4' energy: -34.196 flat angles P-C4'-P energy: -28.874 tors. eta vs tors. theta energy: -43.813 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 46 Temperature: 0.950000 Total energy: -560.434048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.434048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.434048 (E_RNA) where: Base-Base interactions energy: -399.449 where: short stacking energy: -154.877 Base-Backbone interact. energy: 1.062 local terms energy: -162.047085 where: bonds (distance) C4'-P energy: -39.769 bonds (distance) P-C4' energy: -14.902 flat angles C4'-P-C4' energy: -35.327 flat angles P-C4'-P energy: -29.485 tors. eta vs tors. theta energy: -42.564 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 46 Temperature: 1.000000 Total energy: -559.185166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.185166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.185166 (E_RNA) where: Base-Base interactions energy: -400.379 where: short stacking energy: -153.796 Base-Backbone interact. energy: 1.807 local terms energy: -160.612530 where: bonds (distance) C4'-P energy: -38.560 bonds (distance) P-C4' energy: -14.871 flat angles C4'-P-C4' energy: -35.472 flat angles P-C4'-P energy: -28.750 tors. eta vs tors. theta energy: -42.960 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 46 Temperature: 1.050000 Total energy: -552.361752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.361752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.361752 (E_RNA) where: Base-Base interactions energy: -394.579 where: short stacking energy: -145.282 Base-Backbone interact. energy: 1.323 local terms energy: -159.106657 where: bonds (distance) C4'-P energy: -38.854 bonds (distance) P-C4' energy: -14.902 flat angles C4'-P-C4' energy: -35.623 flat angles P-C4'-P energy: -28.778 tors. eta vs tors. theta energy: -40.950 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 46 Temperature: 1.100000 Total energy: -552.025296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.025296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.025296 (E_RNA) where: Base-Base interactions energy: -392.243 where: short stacking energy: -152.636 Base-Backbone interact. energy: 1.079 local terms energy: -160.861190 where: bonds (distance) C4'-P energy: -38.667 bonds (distance) P-C4' energy: -15.427 flat angles C4'-P-C4' energy: -34.011 flat angles P-C4'-P energy: -27.706 tors. eta vs tors. theta energy: -45.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 46 Temperature: 1.150000 Total energy: -544.999397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.999397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.999397 (E_RNA) where: Base-Base interactions energy: -389.822 where: short stacking energy: -147.671 Base-Backbone interact. energy: 0.823 local terms energy: -156.000233 where: bonds (distance) C4'-P energy: -38.436 bonds (distance) P-C4' energy: -15.417 flat angles C4'-P-C4' energy: -35.182 flat angles P-C4'-P energy: -26.471 tors. eta vs tors. theta energy: -40.495 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 46 Temperature: 1.200000 Total energy: -550.759705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.759705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.759705 (E_RNA) where: Base-Base interactions energy: -397.603 where: short stacking energy: -154.063 Base-Backbone interact. energy: 1.443 local terms energy: -154.600223 where: bonds (distance) C4'-P energy: -35.969 bonds (distance) P-C4' energy: -12.540 flat angles C4'-P-C4' energy: -36.350 flat angles P-C4'-P energy: -23.616 tors. eta vs tors. theta energy: -46.125 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 46 Temperature: 1.250000 Total energy: -549.560965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.560965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.560965 (E_RNA) where: Base-Base interactions energy: -391.779 where: short stacking energy: -143.474 Base-Backbone interact. energy: 1.346 local terms energy: -159.127803 where: bonds (distance) C4'-P energy: -39.661 bonds (distance) P-C4' energy: -14.083 flat angles C4'-P-C4' energy: -36.138 flat angles P-C4'-P energy: -28.787 tors. eta vs tors. theta energy: -40.459 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 46 Temperature: 1.300000 Total energy: -540.628293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.628293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.628293 (E_RNA) where: Base-Base interactions energy: -385.345 where: short stacking energy: -144.210 Base-Backbone interact. energy: 1.416 local terms energy: -156.698652 where: bonds (distance) C4'-P energy: -40.100 bonds (distance) P-C4' energy: -11.021 flat angles C4'-P-C4' energy: -35.408 flat angles P-C4'-P energy: -29.160 tors. eta vs tors. theta energy: -41.011 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 46 Temperature: 1.350000 Total energy: -543.137688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.137688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.137688 (E_RNA) where: Base-Base interactions energy: -387.080 where: short stacking energy: -152.108 Base-Backbone interact. energy: 0.348 local terms energy: -156.404793 where: bonds (distance) C4'-P energy: -37.368 bonds (distance) P-C4' energy: -15.160 flat angles C4'-P-C4' energy: -30.872 flat angles P-C4'-P energy: -28.805 tors. eta vs tors. theta energy: -44.201 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 47 Temperature: 0.900000 Total energy: -559.025429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.025429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.025429 (E_RNA) where: Base-Base interactions energy: -394.241 where: short stacking energy: -156.580 Base-Backbone interact. energy: 1.410 local terms energy: -166.194276 where: bonds (distance) C4'-P energy: -39.297 bonds (distance) P-C4' energy: -15.421 flat angles C4'-P-C4' energy: -36.572 flat angles P-C4'-P energy: -28.536 tors. eta vs tors. theta energy: -46.368 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 47 Temperature: 0.950000 Total energy: -550.647583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.647583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.647583 (E_RNA) where: Base-Base interactions energy: -390.704 where: short stacking energy: -148.222 Base-Backbone interact. energy: 1.441 local terms energy: -161.385396 where: bonds (distance) C4'-P energy: -39.645 bonds (distance) P-C4' energy: -14.151 flat angles C4'-P-C4' energy: -35.693 flat angles P-C4'-P energy: -29.504 tors. eta vs tors. theta energy: -42.392 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 47 Temperature: 1.000000 Total energy: -557.821761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.821761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.821761 (E_RNA) where: Base-Base interactions energy: -398.834 where: short stacking energy: -154.435 Base-Backbone interact. energy: 1.394 local terms energy: -160.381703 where: bonds (distance) C4'-P energy: -37.795 bonds (distance) P-C4' energy: -15.421 flat angles C4'-P-C4' energy: -34.102 flat angles P-C4'-P energy: -29.472 tors. eta vs tors. theta energy: -43.592 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 47 Temperature: 1.050000 Total energy: -550.648434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.648434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.648434 (E_RNA) where: Base-Base interactions energy: -395.106 where: short stacking energy: -152.742 Base-Backbone interact. energy: 1.521 local terms energy: -157.063550 where: bonds (distance) C4'-P energy: -37.612 bonds (distance) P-C4' energy: -14.610 flat angles C4'-P-C4' energy: -34.427 flat angles P-C4'-P energy: -27.143 tors. eta vs tors. theta energy: -43.271 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 47 Temperature: 1.100000 Total energy: -547.130164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.130164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.130164 (E_RNA) where: Base-Base interactions energy: -390.009 where: short stacking energy: -144.636 Base-Backbone interact. energy: 1.452 local terms energy: -158.573375 where: bonds (distance) C4'-P energy: -39.103 bonds (distance) P-C4' energy: -15.396 flat angles C4'-P-C4' energy: -36.075 flat angles P-C4'-P energy: -25.878 tors. eta vs tors. theta energy: -42.122 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 47 Temperature: 1.150000 Total energy: -549.043547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.043547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.043547 (E_RNA) where: Base-Base interactions energy: -389.818 where: short stacking energy: -154.484 Base-Backbone interact. energy: 1.435 local terms energy: -160.661025 where: bonds (distance) C4'-P energy: -37.024 bonds (distance) P-C4' energy: -14.737 flat angles C4'-P-C4' energy: -33.845 flat angles P-C4'-P energy: -28.744 tors. eta vs tors. theta energy: -46.311 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 47 Temperature: 1.200000 Total energy: -544.256589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.256589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.256589 (E_RNA) where: Base-Base interactions energy: -386.418 where: short stacking energy: -145.307 Base-Backbone interact. energy: 1.454 local terms energy: -159.293158 where: bonds (distance) C4'-P energy: -37.762 bonds (distance) P-C4' energy: -14.716 flat angles C4'-P-C4' energy: -36.217 flat angles P-C4'-P energy: -28.416 tors. eta vs tors. theta energy: -42.183 Dist. restrs. and SS energy: 0.000 (S_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: 47 Temperature: 1.250000 Total energy: -547.160110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.160110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.160110 (E_RNA) where: Base-Base interactions energy: -388.827 where: short stacking energy: -152.002 Base-Backbone interact. energy: 1.443 local terms energy: -159.776114 where: bonds (distance) C4'-P energy: -39.405 bonds (distance) P-C4' energy: -14.923 flat angles C4'-P-C4' energy: -34.726 flat angles P-C4'-P energy: -24.810 tors. eta vs tors. theta energy: -45.912 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 47 Temperature: 1.300000 Total energy: -542.168536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.168536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.168536 (E_RNA) where: Base-Base interactions energy: -384.950 where: short stacking energy: -143.442 Base-Backbone interact. energy: 2.391 local terms energy: -159.609855 where: bonds (distance) C4'-P energy: -39.637 bonds (distance) P-C4' energy: -14.730 flat angles C4'-P-C4' energy: -35.822 flat angles P-C4'-P energy: -27.210 tors. eta vs tors. theta energy: -42.211 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 47 Temperature: 1.350000 Total energy: -544.153207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.153207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.153207 (E_RNA) where: Base-Base interactions energy: -385.790 where: short stacking energy: -149.875 Base-Backbone interact. energy: 1.354 local terms energy: -159.717661 where: bonds (distance) C4'-P energy: -38.837 bonds (distance) P-C4' energy: -15.417 flat angles C4'-P-C4' energy: -35.430 flat angles P-C4'-P energy: -28.548 tors. eta vs tors. theta energy: -41.485 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 48 Temperature: 0.900000 Total energy: -556.948553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.948553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.948553 (E_RNA) where: Base-Base interactions energy: -395.034 where: short stacking energy: -156.896 Base-Backbone interact. energy: 1.447 local terms energy: -163.362184 where: bonds (distance) C4'-P energy: -38.217 bonds (distance) P-C4' energy: -15.138 flat angles C4'-P-C4' energy: -36.415 flat angles P-C4'-P energy: -29.404 tors. eta vs tors. theta energy: -44.188 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 48 Temperature: 0.950000 Total energy: -555.680955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.680955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.680955 (E_RNA) where: Base-Base interactions energy: -394.081 where: short stacking energy: -155.983 Base-Backbone interact. energy: 1.553 local terms energy: -163.152188 where: bonds (distance) C4'-P energy: -38.693 bonds (distance) P-C4' energy: -15.181 flat angles C4'-P-C4' energy: -36.497 flat angles P-C4'-P energy: -27.692 tors. eta vs tors. theta energy: -45.088 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 48 Temperature: 1.000000 Total energy: -558.846591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.846591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.846591 (E_RNA) where: Base-Base interactions energy: -398.827 where: short stacking energy: -155.280 Base-Backbone interact. energy: 1.453 local terms energy: -161.473032 where: bonds (distance) C4'-P energy: -39.032 bonds (distance) P-C4' energy: -14.948 flat angles C4'-P-C4' energy: -34.091 flat angles P-C4'-P energy: -27.577 tors. eta vs tors. theta energy: -45.826 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 48 Temperature: 1.050000 Total energy: -552.014045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.014045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.014045 (E_RNA) where: Base-Base interactions energy: -396.763 where: short stacking energy: -156.431 Base-Backbone interact. energy: 1.340 local terms energy: -156.591233 where: bonds (distance) C4'-P energy: -39.235 bonds (distance) P-C4' energy: -12.019 flat angles C4'-P-C4' energy: -35.475 flat angles P-C4'-P energy: -27.175 tors. eta vs tors. theta energy: -42.687 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 48 Temperature: 1.100000 Total energy: -559.822845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.822845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.822845 (E_RNA) where: Base-Base interactions energy: -405.429 where: short stacking energy: -148.509 Base-Backbone interact. energy: 1.966 local terms energy: -156.359703 where: bonds (distance) C4'-P energy: -37.923 bonds (distance) P-C4' energy: -14.215 flat angles C4'-P-C4' energy: -35.422 flat angles P-C4'-P energy: -26.596 tors. eta vs tors. theta energy: -42.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 48 Temperature: 1.150000 Total energy: -549.664186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.664186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.664186 (E_RNA) where: Base-Base interactions energy: -392.752 where: short stacking energy: -152.857 Base-Backbone interact. energy: 1.455 local terms energy: -158.366830 where: bonds (distance) C4'-P energy: -37.512 bonds (distance) P-C4' energy: -15.421 flat angles C4'-P-C4' energy: -34.834 flat angles P-C4'-P energy: -29.236 tors. eta vs tors. theta energy: -41.364 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 48 Temperature: 1.200000 Total energy: -549.913771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.913771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.913771 (E_RNA) where: Base-Base interactions energy: -389.913 where: short stacking energy: -152.459 Base-Backbone interact. energy: 1.431 local terms energy: -161.432031 where: bonds (distance) C4'-P energy: -38.101 bonds (distance) P-C4' energy: -14.085 flat angles C4'-P-C4' energy: -36.244 flat angles P-C4'-P energy: -29.173 tors. eta vs tors. theta energy: -43.828 Dist. restrs. and SS energy: 0.000 (S_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: 48 Temperature: 1.250000 Total energy: -551.058069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.058069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.058069 (E_RNA) where: Base-Base interactions energy: -393.647 where: short stacking energy: -153.496 Base-Backbone interact. energy: 0.931 local terms energy: -158.342289 where: bonds (distance) C4'-P energy: -37.426 bonds (distance) P-C4' energy: -15.181 flat angles C4'-P-C4' energy: -33.738 flat angles P-C4'-P energy: -27.575 tors. eta vs tors. theta energy: -44.423 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 48 Temperature: 1.300000 Total energy: -548.834473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.834473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.834473 (E_RNA) where: Base-Base interactions energy: -393.177 where: short stacking energy: -146.667 Base-Backbone interact. energy: 1.446 local terms energy: -157.102622 where: bonds (distance) C4'-P energy: -38.746 bonds (distance) P-C4' energy: -12.945 flat angles C4'-P-C4' energy: -34.911 flat angles P-C4'-P energy: -26.959 tors. eta vs tors. theta energy: -43.541 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 48 Temperature: 1.350000 Total energy: -540.109885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.109885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.109885 (E_RNA) where: Base-Base interactions energy: -383.609 where: short stacking energy: -148.785 Base-Backbone interact. energy: 1.449 local terms energy: -157.949498 where: bonds (distance) C4'-P energy: -39.023 bonds (distance) P-C4' energy: -14.455 flat angles C4'-P-C4' energy: -36.064 flat angles P-C4'-P energy: -28.356 tors. eta vs tors. theta energy: -40.052 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 49 Temperature: 0.900000 Total energy: -557.816123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.816123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.816123 (E_RNA) where: Base-Base interactions energy: -397.591 where: short stacking energy: -154.421 Base-Backbone interact. energy: 1.436 local terms energy: -161.660780 where: bonds (distance) C4'-P energy: -38.995 bonds (distance) P-C4' energy: -15.160 flat angles C4'-P-C4' energy: -36.477 flat angles P-C4'-P energy: -28.450 tors. eta vs tors. theta energy: -42.580 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 49 Temperature: 0.950000 Total energy: -553.101720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.101720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.101720 (E_RNA) where: Base-Base interactions energy: -397.141 where: short stacking energy: -144.962 Base-Backbone interact. energy: 2.468 local terms energy: -158.429100 where: bonds (distance) C4'-P energy: -38.672 bonds (distance) P-C4' energy: -15.650 flat angles C4'-P-C4' energy: -35.178 flat angles P-C4'-P energy: -28.048 tors. eta vs tors. theta energy: -40.882 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 49 Temperature: 1.000000 Total energy: -552.218838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.218838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.218838 (E_RNA) where: Base-Base interactions energy: -390.790 where: short stacking energy: -154.270 Base-Backbone interact. energy: 1.453 local terms energy: -162.882184 where: bonds (distance) C4'-P energy: -37.861 bonds (distance) P-C4' energy: -15.417 flat angles C4'-P-C4' energy: -35.733 flat angles P-C4'-P energy: -28.159 tors. eta vs tors. theta energy: -45.712 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 49 Temperature: 1.050000 Total energy: -562.788536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.788536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.788536 (E_RNA) where: Base-Base interactions energy: -407.478 where: short stacking energy: -148.623 Base-Backbone interact. energy: 1.437 local terms energy: -156.747612 where: bonds (distance) C4'-P energy: -38.845 bonds (distance) P-C4' energy: -13.887 flat angles C4'-P-C4' energy: -33.145 flat angles P-C4'-P energy: -28.216 tors. eta vs tors. theta energy: -42.654 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 49 Temperature: 1.100000 Total energy: -546.646616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.646616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.646616 (E_RNA) where: Base-Base interactions energy: -392.957 where: short stacking energy: -142.099 Base-Backbone interact. energy: 1.423 local terms energy: -155.112635 where: bonds (distance) C4'-P energy: -39.012 bonds (distance) P-C4' energy: -14.709 flat angles C4'-P-C4' energy: -34.251 flat angles P-C4'-P energy: -28.679 tors. eta vs tors. theta energy: -38.462 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 49 Temperature: 1.150000 Total energy: -548.501754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.501754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.501754 (E_RNA) where: Base-Base interactions energy: -388.977 where: short stacking energy: -151.967 Base-Backbone interact. energy: -1.079 local terms energy: -158.446016 where: bonds (distance) C4'-P energy: -37.745 bonds (distance) P-C4' energy: -14.350 flat angles C4'-P-C4' energy: -34.916 flat angles P-C4'-P energy: -29.412 tors. eta vs tors. theta energy: -42.023 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 49 Temperature: 1.200000 Total energy: -543.138906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.138906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.138906 (E_RNA) where: Base-Base interactions energy: -386.805 where: short stacking energy: -153.983 Base-Backbone interact. energy: 1.431 local terms energy: -157.764537 where: bonds (distance) C4'-P energy: -36.758 bonds (distance) P-C4' energy: -14.473 flat angles C4'-P-C4' energy: -35.429 flat angles P-C4'-P energy: -27.598 tors. eta vs tors. theta energy: -43.507 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 49 Temperature: 1.250000 Total energy: -546.210661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.210661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.210661 (E_RNA) where: Base-Base interactions energy: -389.508 where: short stacking energy: -150.965 Base-Backbone interact. energy: 1.456 local terms energy: -158.158448 where: bonds (distance) C4'-P energy: -38.170 bonds (distance) P-C4' energy: -14.967 flat angles C4'-P-C4' energy: -35.135 flat angles P-C4'-P energy: -27.140 tors. eta vs tors. theta energy: -42.747 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 49 Temperature: 1.300000 Total energy: -537.646355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.646355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.646355 (E_RNA) where: Base-Base interactions energy: -385.116 where: short stacking energy: -139.350 Base-Backbone interact. energy: 1.364 local terms energy: -153.894067 where: bonds (distance) C4'-P energy: -39.111 bonds (distance) P-C4' energy: -13.430 flat angles C4'-P-C4' energy: -34.778 flat angles P-C4'-P energy: -27.774 tors. eta vs tors. theta energy: -38.801 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 49 Temperature: 1.350000 Total energy: -533.980823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.980823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.980823 (E_RNA) where: Base-Base interactions energy: -380.393 where: short stacking energy: -144.571 Base-Backbone interact. energy: 1.449 local terms energy: -155.037132 where: bonds (distance) C4'-P energy: -37.868 bonds (distance) P-C4' energy: -14.666 flat angles C4'-P-C4' energy: -31.929 flat angles P-C4'-P energy: -29.667 tors. eta vs tors. theta energy: -40.907 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 50 Temperature: 0.900000 Total energy: -568.870384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.870384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.870384 (E_RNA) where: Base-Base interactions energy: -413.321 where: short stacking energy: -151.310 Base-Backbone interact. energy: 3.083 local terms energy: -158.633005 where: bonds (distance) C4'-P energy: -39.049 bonds (distance) P-C4' energy: -15.389 flat angles C4'-P-C4' energy: -35.181 flat angles P-C4'-P energy: -26.762 tors. eta vs tors. theta energy: -42.252 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 50 Temperature: 0.950000 Total energy: -556.831199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.831199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.831199 (E_RNA) where: Base-Base interactions energy: -392.698 where: short stacking energy: -155.669 Base-Backbone interact. energy: 0.894 local terms energy: -165.027824 where: bonds (distance) C4'-P energy: -38.899 bonds (distance) P-C4' energy: -15.392 flat angles C4'-P-C4' energy: -35.507 flat angles P-C4'-P energy: -29.392 tors. eta vs tors. theta energy: -45.837 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 50 Temperature: 1.000000 Total energy: -547.058680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.058680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.058680 (E_RNA) where: Base-Base interactions energy: -390.880 where: short stacking energy: -145.434 Base-Backbone interact. energy: 0.073 local terms energy: -156.251793 where: bonds (distance) C4'-P energy: -39.475 bonds (distance) P-C4' energy: -14.405 flat angles C4'-P-C4' energy: -35.290 flat angles P-C4'-P energy: -28.160 tors. eta vs tors. theta energy: -38.920 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 50 Temperature: 1.050000 Total energy: -556.758110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.758110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.758110 (E_RNA) where: Base-Base interactions energy: -394.382 where: short stacking energy: -156.742 Base-Backbone interact. energy: 0.817 local terms energy: -163.192977 where: bonds (distance) C4'-P energy: -39.343 bonds (distance) P-C4' energy: -13.400 flat angles C4'-P-C4' energy: -35.633 flat angles P-C4'-P energy: -28.881 tors. eta vs tors. theta energy: -45.937 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 50 Temperature: 1.100000 Total energy: -541.857755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.857755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.857755 (E_RNA) where: Base-Base interactions energy: -387.599 where: short stacking energy: -147.925 Base-Backbone interact. energy: 1.426 local terms energy: -155.684378 where: bonds (distance) C4'-P energy: -38.374 bonds (distance) P-C4' energy: -13.850 flat angles C4'-P-C4' energy: -33.370 flat angles P-C4'-P energy: -26.554 tors. eta vs tors. theta energy: -43.536 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 50 Temperature: 1.150000 Total energy: -546.977005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.977005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.977005 (E_RNA) where: Base-Base interactions energy: -390.949 where: short stacking energy: -140.436 Base-Backbone interact. energy: 1.436 local terms energy: -157.463943 where: bonds (distance) C4'-P energy: -39.314 bonds (distance) P-C4' energy: -15.417 flat angles C4'-P-C4' energy: -34.579 flat angles P-C4'-P energy: -29.724 tors. eta vs tors. theta energy: -38.430 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 50 Temperature: 1.200000 Total energy: -553.189967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.189967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.189967 (E_RNA) where: Base-Base interactions energy: -393.403 where: short stacking energy: -151.918 Base-Backbone interact. energy: 1.393 local terms energy: -161.179702 where: bonds (distance) C4'-P energy: -39.023 bonds (distance) P-C4' energy: -14.669 flat angles C4'-P-C4' energy: -35.785 flat angles P-C4'-P energy: -28.032 tors. eta vs tors. theta energy: -43.670 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 50 Temperature: 1.250000 Total energy: -549.131800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.131800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.131800 (E_RNA) where: Base-Base interactions energy: -391.479 where: short stacking energy: -157.352 Base-Backbone interact. energy: 1.427 local terms energy: -159.079803 where: bonds (distance) C4'-P energy: -35.820 bonds (distance) P-C4' energy: -14.902 flat angles C4'-P-C4' energy: -35.704 flat angles P-C4'-P energy: -26.398 tors. eta vs tors. theta energy: -46.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 50 Temperature: 1.300000 Total energy: -544.783315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.783315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.783315 (E_RNA) where: Base-Base interactions energy: -386.560 where: short stacking energy: -149.037 Base-Backbone interact. energy: 1.446 local terms energy: -159.668810 where: bonds (distance) C4'-P energy: -39.876 bonds (distance) P-C4' energy: -15.421 flat angles C4'-P-C4' energy: -35.478 flat angles P-C4'-P energy: -28.287 tors. eta vs tors. theta energy: -40.607 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 50 Temperature: 1.350000 Total energy: -543.240172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.240172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.240172 (E_RNA) where: Base-Base interactions energy: -390.792 where: short stacking energy: -147.552 Base-Backbone interact. energy: 1.692 local terms energy: -154.140320 where: bonds (distance) C4'-P energy: -39.181 bonds (distance) P-C4' energy: -11.719 flat angles C4'-P-C4' energy: -35.919 flat angles P-C4'-P energy: -26.935 tors. eta vs tors. theta energy: -40.386 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 51 Temperature: 0.900000 Total energy: -569.517113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.517113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.517113 (E_RNA) where: Base-Base interactions energy: -411.047 where: short stacking energy: -153.324 Base-Backbone interact. energy: 1.899 local terms energy: -160.369306 where: bonds (distance) C4'-P energy: -39.591 bonds (distance) P-C4' energy: -15.650 flat angles C4'-P-C4' energy: -33.783 flat angles P-C4'-P energy: -29.033 tors. eta vs tors. theta energy: -42.313 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 51 Temperature: 0.950000 Total energy: -558.635821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.635821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.635821 (E_RNA) where: Base-Base interactions energy: -400.856 where: short stacking energy: -153.235 Base-Backbone interact. energy: 1.446 local terms energy: -159.226132 where: bonds (distance) C4'-P energy: -39.023 bonds (distance) P-C4' energy: -14.737 flat angles C4'-P-C4' energy: -35.325 flat angles P-C4'-P energy: -28.952 tors. eta vs tors. theta energy: -41.189 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 51 Temperature: 1.000000 Total energy: -560.682691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.682691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.682691 (E_RNA) where: Base-Base interactions energy: -403.000 where: short stacking energy: -146.309 Base-Backbone interact. energy: 1.368 local terms energy: -159.050549 where: bonds (distance) C4'-P energy: -39.359 bonds (distance) P-C4' energy: -14.706 flat angles C4'-P-C4' energy: -35.845 flat angles P-C4'-P energy: -27.286 tors. eta vs tors. theta energy: -41.854 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 51 Temperature: 1.050000 Total energy: -552.919277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.919277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.919277 (E_RNA) where: Base-Base interactions energy: -394.814 where: short stacking energy: -152.788 Base-Backbone interact. energy: 1.533 local terms energy: -159.637785 where: bonds (distance) C4'-P energy: -39.760 bonds (distance) P-C4' energy: -14.709 flat angles C4'-P-C4' energy: -36.004 flat angles P-C4'-P energy: -28.050 tors. eta vs tors. theta energy: -41.114 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 51 Temperature: 1.100000 Total energy: -552.297070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.297070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.297070 (E_RNA) where: Base-Base interactions energy: -395.347 where: short stacking energy: -155.903 Base-Backbone interact. energy: 1.384 local terms energy: -158.333914 where: bonds (distance) C4'-P energy: -36.220 bonds (distance) P-C4' energy: -14.712 flat angles C4'-P-C4' energy: -34.844 flat angles P-C4'-P energy: -28.079 tors. eta vs tors. theta energy: -44.478 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 51 Temperature: 1.150000 Total energy: -546.770678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.770678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.770678 (E_RNA) where: Base-Base interactions energy: -392.956 where: short stacking energy: -151.598 Base-Backbone interact. energy: 1.429 local terms energy: -155.243862 where: bonds (distance) C4'-P energy: -34.648 bonds (distance) P-C4' energy: -15.138 flat angles C4'-P-C4' energy: -34.982 flat angles P-C4'-P energy: -28.260 tors. eta vs tors. theta energy: -42.216 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 51 Temperature: 1.200000 Total energy: -547.658278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.658278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.658278 (E_RNA) where: Base-Base interactions energy: -390.538 where: short stacking energy: -149.524 Base-Backbone interact. energy: 1.436 local terms energy: -158.556284 where: bonds (distance) C4'-P energy: -38.543 bonds (distance) P-C4' energy: -15.660 flat angles C4'-P-C4' energy: -35.667 flat angles P-C4'-P energy: -25.674 tors. eta vs tors. theta energy: -43.012 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 51 Temperature: 1.250000 Total energy: -553.753836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.753836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.753836 (E_RNA) where: Base-Base interactions energy: -398.899 where: short stacking energy: -151.707 Base-Backbone interact. energy: 0.292 local terms energy: -155.146633 where: bonds (distance) C4'-P energy: -36.340 bonds (distance) P-C4' energy: -15.163 flat angles C4'-P-C4' energy: -35.572 flat angles P-C4'-P energy: -27.012 tors. eta vs tors. theta energy: -41.059 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 51 Temperature: 1.300000 Total energy: -539.431795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.431795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.431795 (E_RNA) where: Base-Base interactions energy: -388.008 where: short stacking energy: -147.216 Base-Backbone interact. energy: 1.335 local terms energy: -152.758394 where: bonds (distance) C4'-P energy: -36.047 bonds (distance) P-C4' energy: -14.501 flat angles C4'-P-C4' energy: -35.080 flat angles P-C4'-P energy: -27.502 tors. eta vs tors. theta energy: -39.628 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 51 Temperature: 1.350000 Total energy: -544.367044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.367044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.367044 (E_RNA) where: Base-Base interactions energy: -387.170 where: short stacking energy: -145.934 Base-Backbone interact. energy: 0.950 local terms energy: -158.147374 where: bonds (distance) C4'-P energy: -36.295 bonds (distance) P-C4' energy: -14.967 flat angles C4'-P-C4' energy: -34.489 flat angles P-C4'-P energy: -28.785 tors. eta vs tors. theta energy: -43.612 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 52 Temperature: 0.900000 Total energy: -569.093599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.093599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.093599 (E_RNA) where: Base-Base interactions energy: -410.473 where: short stacking energy: -152.114 Base-Backbone interact. energy: 1.542 local terms energy: -160.161873 where: bonds (distance) C4'-P energy: -38.560 bonds (distance) P-C4' energy: -15.163 flat angles C4'-P-C4' energy: -35.122 flat angles P-C4'-P energy: -29.039 tors. eta vs tors. theta energy: -42.279 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 52 Temperature: 0.950000 Total energy: -555.536628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.536628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.536628 (E_RNA) where: Base-Base interactions energy: -396.480 where: short stacking energy: -154.745 Base-Backbone interact. energy: 1.449 local terms energy: -160.505980 where: bonds (distance) C4'-P energy: -39.661 bonds (distance) P-C4' energy: -14.247 flat angles C4'-P-C4' energy: -34.133 flat angles P-C4'-P energy: -28.267 tors. eta vs tors. theta energy: -44.198 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 52 Temperature: 1.000000 Total energy: -550.052412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.052412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.052412 (E_RNA) where: Base-Base interactions energy: -395.675 where: short stacking energy: -146.003 Base-Backbone interact. energy: 1.484 local terms energy: -155.862035 where: bonds (distance) C4'-P energy: -38.390 bonds (distance) P-C4' energy: -15.156 flat angles C4'-P-C4' energy: -35.497 flat angles P-C4'-P energy: -24.926 tors. eta vs tors. theta energy: -41.893 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 52 Temperature: 1.050000 Total energy: -553.461668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.461668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.461668 (E_RNA) where: Base-Base interactions energy: -396.553 where: short stacking energy: -146.453 Base-Backbone interact. energy: 1.443 local terms energy: -158.351790 where: bonds (distance) C4'-P energy: -39.023 bonds (distance) P-C4' energy: -15.657 flat angles C4'-P-C4' energy: -35.986 flat angles P-C4'-P energy: -24.907 tors. eta vs tors. theta energy: -42.779 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 52 Temperature: 1.100000 Total energy: -553.405512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.405512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.405512 (E_RNA) where: Base-Base interactions energy: -392.546 where: short stacking energy: -153.825 Base-Backbone interact. energy: 1.373 local terms energy: -162.232962 where: bonds (distance) C4'-P energy: -39.893 bonds (distance) P-C4' energy: -13.666 flat angles C4'-P-C4' energy: -35.935 flat angles P-C4'-P energy: -28.834 tors. eta vs tors. theta energy: -43.905 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 52 Temperature: 1.150000 Total energy: -546.306881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.306881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.306881 (E_RNA) where: Base-Base interactions energy: -390.116 where: short stacking energy: -154.814 Base-Backbone interact. energy: 1.449 local terms energy: -157.640349 where: bonds (distance) C4'-P energy: -39.281 bonds (distance) P-C4' energy: -10.024 flat angles C4'-P-C4' energy: -34.972 flat angles P-C4'-P energy: -27.903 tors. eta vs tors. theta energy: -45.461 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 52 Temperature: 1.200000 Total energy: -540.438021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.438021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.438021 (E_RNA) where: Base-Base interactions energy: -383.410 where: short stacking energy: -143.370 Base-Backbone interact. energy: 1.429 local terms energy: -158.457799 where: bonds (distance) C4'-P energy: -39.483 bonds (distance) P-C4' energy: -15.163 flat angles C4'-P-C4' energy: -35.961 flat angles P-C4'-P energy: -25.905 tors. eta vs tors. theta energy: -41.946 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 52 Temperature: 1.250000 Total energy: -545.688384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.688384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.688384 (E_RNA) where: Base-Base interactions energy: -390.272 where: short stacking energy: -143.901 Base-Backbone interact. energy: 1.351 local terms energy: -156.767658 where: bonds (distance) C4'-P energy: -37.777 bonds (distance) P-C4' energy: -13.669 flat angles C4'-P-C4' energy: -36.223 flat angles P-C4'-P energy: -26.765 tors. eta vs tors. theta energy: -42.335 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 52 Temperature: 1.300000 Total energy: -542.636343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.636343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.636343 (E_RNA) where: Base-Base interactions energy: -382.942 where: short stacking energy: -149.248 Base-Backbone interact. energy: 1.450 local terms energy: -161.143880 where: bonds (distance) C4'-P energy: -39.057 bonds (distance) P-C4' energy: -15.417 flat angles C4'-P-C4' energy: -36.084 flat angles P-C4'-P energy: -28.622 tors. eta vs tors. theta energy: -41.964 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 52 Temperature: 1.350000 Total energy: -540.930719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.930719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.930719 (E_RNA) where: Base-Base interactions energy: -384.586 where: short stacking energy: -149.184 Base-Backbone interact. energy: 1.446 local terms energy: -157.790228 where: bonds (distance) C4'-P energy: -39.752 bonds (distance) P-C4' energy: -14.114 flat angles C4'-P-C4' energy: -35.626 flat angles P-C4'-P energy: -27.348 tors. eta vs tors. theta energy: -40.951 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 53 Temperature: 0.900000 Total energy: -563.481112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.481112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.481112 (E_RNA) where: Base-Base interactions energy: -409.008 where: short stacking energy: -149.482 Base-Backbone interact. energy: 2.213 local terms energy: -156.685429 where: bonds (distance) C4'-P energy: -39.591 bonds (distance) P-C4' energy: -15.396 flat angles C4'-P-C4' energy: -34.553 flat angles P-C4'-P energy: -27.432 tors. eta vs tors. theta energy: -39.714 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 53 Temperature: 0.950000 Total energy: -559.424127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.424127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.424127 (E_RNA) where: Base-Base interactions energy: -400.367 where: short stacking energy: -152.109 Base-Backbone interact. energy: 1.371 local terms energy: -160.428079 where: bonds (distance) C4'-P energy: -39.247 bonds (distance) P-C4' energy: -14.902 flat angles C4'-P-C4' energy: -36.041 flat angles P-C4'-P energy: -27.806 tors. eta vs tors. theta energy: -42.433 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 53 Temperature: 1.000000 Total energy: -554.761645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.761645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.761645 (E_RNA) where: Base-Base interactions energy: -396.667 where: short stacking energy: -153.406 Base-Backbone interact. energy: 1.217 local terms energy: -159.311703 where: bonds (distance) C4'-P energy: -38.018 bonds (distance) P-C4' energy: -14.350 flat angles C4'-P-C4' energy: -34.607 flat angles P-C4'-P energy: -27.690 tors. eta vs tors. theta energy: -44.647 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 53 Temperature: 1.050000 Total energy: -554.119712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.119712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.119712 (E_RNA) where: Base-Base interactions energy: -397.796 where: short stacking energy: -149.424 Base-Backbone interact. energy: 1.452 local terms energy: -157.775306 where: bonds (distance) C4'-P energy: -38.192 bonds (distance) P-C4' energy: -14.501 flat angles C4'-P-C4' energy: -34.911 flat angles P-C4'-P energy: -27.907 tors. eta vs tors. theta energy: -42.265 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 53 Temperature: 1.100000 Total energy: -552.764034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.764034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.764034 (E_RNA) where: Base-Base interactions energy: -396.375 where: short stacking energy: -153.569 Base-Backbone interact. energy: 1.457 local terms energy: -157.846508 where: bonds (distance) C4'-P energy: -40.100 bonds (distance) P-C4' energy: -14.734 flat angles C4'-P-C4' energy: -33.669 flat angles P-C4'-P energy: -26.647 tors. eta vs tors. theta energy: -42.697 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 53 Temperature: 1.150000 Total energy: -556.731340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.731340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.731340 (E_RNA) where: Base-Base interactions energy: -395.613 where: short stacking energy: -152.726 Base-Backbone interact. energy: 0.900 local terms energy: -162.018023 where: bonds (distance) C4'-P energy: -39.483 bonds (distance) P-C4' energy: -15.160 flat angles C4'-P-C4' energy: -36.527 flat angles P-C4'-P energy: -29.019 tors. eta vs tors. theta energy: -41.829 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 53 Temperature: 1.200000 Total energy: -544.993833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.993833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.993833 (E_RNA) where: Base-Base interactions energy: -387.604 where: short stacking energy: -145.777 Base-Backbone interact. energy: 1.455 local terms energy: -158.844596 where: bonds (distance) C4'-P energy: -39.529 bonds (distance) P-C4' energy: -14.734 flat angles C4'-P-C4' energy: -35.428 flat angles P-C4'-P energy: -28.898 tors. eta vs tors. theta energy: -40.255 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 53 Temperature: 1.250000 Total energy: -543.806628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.806628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.806628 (E_RNA) where: Base-Base interactions energy: -386.755 where: short stacking energy: -150.949 Base-Backbone interact. energy: 1.426 local terms energy: -158.477389 where: bonds (distance) C4'-P energy: -38.444 bonds (distance) P-C4' energy: -15.414 flat angles C4'-P-C4' energy: -35.271 flat angles P-C4'-P energy: -26.144 tors. eta vs tors. theta energy: -43.205 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 53 Temperature: 1.300000 Total energy: -546.388453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.388453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.388453 (E_RNA) where: Base-Base interactions energy: -388.713 where: short stacking energy: -150.577 Base-Backbone interact. energy: 1.252 local terms energy: -158.927368 where: bonds (distance) C4'-P energy: -38.018 bonds (distance) P-C4' energy: -14.194 flat angles C4'-P-C4' energy: -36.762 flat angles P-C4'-P energy: -26.869 tors. eta vs tors. theta energy: -43.085 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 53 Temperature: 1.350000 Total energy: -545.342028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.342028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.342028 (E_RNA) where: Base-Base interactions energy: -390.711 where: short stacking energy: -152.669 Base-Backbone interact. energy: 1.446 local terms energy: -156.077338 where: bonds (distance) C4'-P energy: -37.637 bonds (distance) P-C4' energy: -14.730 flat angles C4'-P-C4' energy: -36.024 flat angles P-C4'-P energy: -23.104 tors. eta vs tors. theta energy: -44.582 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 54 Temperature: 0.900000 Total energy: -557.899804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.899804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.899804 (E_RNA) where: Base-Base interactions energy: -395.623 where: short stacking energy: -154.169 Base-Backbone interact. energy: 0.513 local terms energy: -162.790244 where: bonds (distance) C4'-P energy: -39.769 bonds (distance) P-C4' energy: -14.194 flat angles C4'-P-C4' energy: -36.710 flat angles P-C4'-P energy: -27.131 tors. eta vs tors. theta energy: -44.987 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 54 Temperature: 0.950000 Total energy: -550.174947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.174947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.174947 (E_RNA) where: Base-Base interactions energy: -389.477 where: short stacking energy: -149.846 Base-Backbone interact. energy: 1.305 local terms energy: -162.002789 where: bonds (distance) C4'-P energy: -39.147 bonds (distance) P-C4' energy: -14.473 flat angles C4'-P-C4' energy: -36.432 flat angles P-C4'-P energy: -27.758 tors. eta vs tors. theta energy: -44.192 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 54 Temperature: 1.000000 Total energy: -550.697190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.697190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.697190 (E_RNA) where: Base-Base interactions energy: -392.208 where: short stacking energy: -147.187 Base-Backbone interact. energy: 1.407 local terms energy: -159.895650 where: bonds (distance) C4'-P energy: -37.637 bonds (distance) P-C4' energy: -15.135 flat angles C4'-P-C4' energy: -35.084 flat angles P-C4'-P energy: -28.788 tors. eta vs tors. theta energy: -43.252 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 54 Temperature: 1.050000 Total energy: -556.420855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.420855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.420855 (E_RNA) where: Base-Base interactions energy: -402.607 where: short stacking energy: -148.122 Base-Backbone interact. energy: 1.413 local terms energy: -155.226377 where: bonds (distance) C4'-P energy: -37.529 bonds (distance) P-C4' energy: -14.706 flat angles C4'-P-C4' energy: -34.013 flat angles P-C4'-P energy: -26.523 tors. eta vs tors. theta energy: -42.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 54 Temperature: 1.100000 Total energy: -554.824751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.824751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.824751 (E_RNA) where: Base-Base interactions energy: -394.429 where: short stacking energy: -157.156 Base-Backbone interact. energy: 1.022 local terms energy: -161.418274 where: bonds (distance) C4'-P energy: -38.792 bonds (distance) P-C4' energy: -15.131 flat angles C4'-P-C4' energy: -33.511 flat angles P-C4'-P energy: -29.850 tors. eta vs tors. theta energy: -44.134 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 54 Temperature: 1.150000 Total energy: -554.372187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.372187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.372187 (E_RNA) where: Base-Base interactions energy: -398.773 where: short stacking energy: -153.585 Base-Backbone interact. energy: 1.435 local terms energy: -157.033480 where: bonds (distance) C4'-P energy: -36.999 bonds (distance) P-C4' energy: -15.392 flat angles C4'-P-C4' energy: -34.196 flat angles P-C4'-P energy: -28.312 tors. eta vs tors. theta energy: -42.135 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 54 Temperature: 1.200000 Total energy: -550.794759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.794759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.794759 (E_RNA) where: Base-Base interactions energy: -393.632 where: short stacking energy: -149.477 Base-Backbone interact. energy: 1.457 local terms energy: -158.619040 where: bonds (distance) C4'-P energy: -37.940 bonds (distance) P-C4' energy: -15.188 flat angles C4'-P-C4' energy: -35.906 flat angles P-C4'-P energy: -28.841 tors. eta vs tors. theta energy: -40.744 Dist. restrs. and SS energy: 0.000 (S_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: -545.328941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.328941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.328941 (E_RNA) where: Base-Base interactions energy: -390.786 where: short stacking energy: -147.384 Base-Backbone interact. energy: 1.456 local terms energy: -155.999097 where: bonds (distance) C4'-P energy: -39.289 bonds (distance) P-C4' energy: -14.902 flat angles C4'-P-C4' energy: -36.027 flat angles P-C4'-P energy: -21.736 tors. eta vs tors. theta energy: -44.045 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 54 Temperature: 1.300000 Total energy: -546.178978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.178978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.178978 (E_RNA) where: Base-Base interactions energy: -388.115 where: short stacking energy: -153.982 Base-Backbone interact. energy: 0.858 local terms energy: -158.921327 where: bonds (distance) C4'-P energy: -35.293 bonds (distance) P-C4' energy: -14.967 flat angles C4'-P-C4' energy: -35.844 flat angles P-C4'-P energy: -27.162 tors. eta vs tors. theta energy: -45.656 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 54 Temperature: 1.350000 Total energy: -543.998397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.998397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.998397 (E_RNA) where: Base-Base interactions energy: -387.394 where: short stacking energy: -147.335 Base-Backbone interact. energy: 1.310 local terms energy: -157.914125 where: bonds (distance) C4'-P energy: -39.574 bonds (distance) P-C4' energy: -14.350 flat angles C4'-P-C4' energy: -35.537 flat angles P-C4'-P energy: -28.030 tors. eta vs tors. theta energy: -40.423 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 55 Temperature: 0.900000 Total energy: -553.326059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.326059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.326059 (E_RNA) where: Base-Base interactions energy: -392.721 where: short stacking energy: -157.612 Base-Backbone interact. energy: 1.664 local terms energy: -162.268725 where: bonds (distance) C4'-P energy: -38.278 bonds (distance) P-C4' energy: -15.184 flat angles C4'-P-C4' energy: -35.069 flat angles P-C4'-P energy: -29.865 tors. eta vs tors. theta energy: -43.873 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 55 Temperature: 0.950000 Total energy: -552.543592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.543592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.543592 (E_RNA) where: Base-Base interactions energy: -396.597 where: short stacking energy: -142.881 Base-Backbone interact. energy: 1.444 local terms energy: -157.391240 where: bonds (distance) C4'-P energy: -39.893 bonds (distance) P-C4' energy: -15.424 flat angles C4'-P-C4' energy: -35.156 flat angles P-C4'-P energy: -26.520 tors. eta vs tors. theta energy: -40.398 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 55 Temperature: 1.000000 Total energy: -558.230232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.230232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.230232 (E_RNA) where: Base-Base interactions energy: -401.227 where: short stacking energy: -151.032 Base-Backbone interact. energy: 1.427 local terms energy: -158.430573 where: bonds (distance) C4'-P energy: -39.066 bonds (distance) P-C4' energy: -14.923 flat angles C4'-P-C4' energy: -33.677 flat angles P-C4'-P energy: -28.367 tors. eta vs tors. theta energy: -42.398 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 55 Temperature: 1.050000 Total energy: -553.859825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.859825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.859825 (E_RNA) where: Base-Base interactions energy: -391.774 where: short stacking energy: -152.566 Base-Backbone interact. energy: 1.427 local terms energy: -163.513044 where: bonds (distance) C4'-P energy: -39.139 bonds (distance) P-C4' energy: -14.638 flat angles C4'-P-C4' energy: -36.198 flat angles P-C4'-P energy: -28.796 tors. eta vs tors. theta energy: -44.742 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 55 Temperature: 1.100000 Total energy: -554.715724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.715724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.715724 (E_RNA) where: Base-Base interactions energy: -390.657 where: short stacking energy: -152.013 Base-Backbone interact. energy: 1.218 local terms energy: -165.277268 where: bonds (distance) C4'-P energy: -39.876 bonds (distance) P-C4' energy: -15.403 flat angles C4'-P-C4' energy: -36.362 flat angles P-C4'-P energy: -28.437 tors. eta vs tors. theta energy: -45.199 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 55 Temperature: 1.150000 Total energy: -553.015519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.015519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.015519 (E_RNA) where: Base-Base interactions energy: -400.427 where: short stacking energy: -151.809 Base-Backbone interact. energy: 1.437 local terms energy: -154.025715 where: bonds (distance) C4'-P energy: -38.702 bonds (distance) P-C4' energy: -14.110 flat angles C4'-P-C4' energy: -32.048 flat angles P-C4'-P energy: -28.069 tors. eta vs tors. theta energy: -41.097 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 55 Temperature: 1.200000 Total energy: -547.270254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.270254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.270254 (E_RNA) where: Base-Base interactions energy: -390.406 where: short stacking energy: -145.101 Base-Backbone interact. energy: 1.429 local terms energy: -158.292423 where: bonds (distance) C4'-P energy: -39.653 bonds (distance) P-C4' energy: -13.370 flat angles C4'-P-C4' energy: -35.453 flat angles P-C4'-P energy: -28.472 tors. eta vs tors. theta energy: -41.345 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 55 Temperature: 1.250000 Total energy: -538.386580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.386580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.386580 (E_RNA) where: Base-Base interactions energy: -381.708 where: short stacking energy: -144.109 Base-Backbone interact. energy: 0.750 local terms energy: -157.427810 where: bonds (distance) C4'-P energy: -38.038 bonds (distance) P-C4' energy: -10.929 flat angles C4'-P-C4' energy: -35.281 flat angles P-C4'-P energy: -29.011 tors. eta vs tors. theta energy: -44.168 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 55 Temperature: 1.300000 Total energy: -536.924380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.924380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.924380 (E_RNA) where: Base-Base interactions energy: -385.848 where: short stacking energy: -145.506 Base-Backbone interact. energy: 2.017 local terms energy: -153.093085 where: bonds (distance) C4'-P energy: -39.003 bonds (distance) P-C4' energy: -14.716 flat angles C4'-P-C4' energy: -34.806 flat angles P-C4'-P energy: -24.382 tors. eta vs tors. theta energy: -40.187 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 55 Temperature: 1.350000 Total energy: -537.286901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.286901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.286901 (E_RNA) where: Base-Base interactions energy: -379.995 where: short stacking energy: -145.302 Base-Backbone interact. energy: 1.452 local terms energy: -158.743535 where: bonds (distance) C4'-P energy: -39.893 bonds (distance) P-C4' energy: -13.955 flat angles C4'-P-C4' energy: -36.378 flat angles P-C4'-P energy: -28.096 tors. eta vs tors. theta energy: -40.421 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 56 Temperature: 0.900000 Total energy: -557.013685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.013685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.013685 (E_RNA) where: Base-Base interactions energy: -396.463 where: short stacking energy: -156.560 Base-Backbone interact. energy: 1.415 local terms energy: -161.965761 where: bonds (distance) C4'-P energy: -39.574 bonds (distance) P-C4' energy: -15.414 flat angles C4'-P-C4' energy: -36.267 flat angles P-C4'-P energy: -26.972 tors. eta vs tors. theta energy: -43.738 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 56 Temperature: 0.950000 Total energy: -555.918332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.918332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.918332 (E_RNA) where: Base-Base interactions energy: -400.421 where: short stacking energy: -151.333 Base-Backbone interact. energy: 2.028 local terms energy: -157.524952 where: bonds (distance) C4'-P energy: -39.637 bonds (distance) P-C4' energy: -14.734 flat angles C4'-P-C4' energy: -31.846 flat angles P-C4'-P energy: -28.736 tors. eta vs tors. theta energy: -42.572 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 56 Temperature: 1.000000 Total energy: -560.151608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.151608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.151608 (E_RNA) where: Base-Base interactions energy: -398.913 where: short stacking energy: -154.581 Base-Backbone interact. energy: 1.874 local terms energy: -163.112996 where: bonds (distance) C4'-P energy: -39.343 bonds (distance) P-C4' energy: -14.737 flat angles C4'-P-C4' energy: -36.046 flat angles P-C4'-P energy: -29.717 tors. eta vs tors. theta energy: -43.270 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 56 Temperature: 1.050000 Total energy: -557.397450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.397450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.397450 (E_RNA) where: Base-Base interactions energy: -401.860 where: short stacking energy: -147.930 Base-Backbone interact. energy: 1.321 local terms energy: -156.858589 where: bonds (distance) C4'-P energy: -38.837 bonds (distance) P-C4' energy: -15.160 flat angles C4'-P-C4' energy: -34.916 flat angles P-C4'-P energy: -26.553 tors. eta vs tors. theta energy: -41.392 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 56 Temperature: 1.100000 Total energy: -553.722205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.722205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.722205 (E_RNA) where: Base-Base interactions energy: -394.491 where: short stacking energy: -154.306 Base-Backbone interact. energy: 1.835 local terms energy: -161.066028 where: bonds (distance) C4'-P energy: -38.995 bonds (distance) P-C4' energy: -13.856 flat angles C4'-P-C4' energy: -34.700 flat angles P-C4'-P energy: -29.950 tors. eta vs tors. theta energy: -43.564 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 56 Temperature: 1.150000 Total energy: -547.134235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.134235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.134235 (E_RNA) where: Base-Base interactions energy: -388.430 where: short stacking energy: -152.142 Base-Backbone interact. energy: 1.447 local terms energy: -160.151433 where: bonds (distance) C4'-P energy: -38.076 bonds (distance) P-C4' energy: -14.188 flat angles C4'-P-C4' energy: -36.041 flat angles P-C4'-P energy: -25.881 tors. eta vs tors. theta energy: -45.966 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 56 Temperature: 1.200000 Total energy: -547.878132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.878132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.878132 (E_RNA) where: Base-Base interactions energy: -390.297 where: short stacking energy: -152.845 Base-Backbone interact. energy: 3.954 local terms energy: -161.534904 where: bonds (distance) C4'-P energy: -38.250 bonds (distance) P-C4' energy: -14.734 flat angles C4'-P-C4' energy: -35.961 flat angles P-C4'-P energy: -28.544 tors. eta vs tors. theta energy: -44.047 Dist. restrs. and SS energy: 0.000 (S_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: 56 Temperature: 1.250000 Total energy: -543.910710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.910710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.910710 (E_RNA) where: Base-Base interactions energy: -391.182 where: short stacking energy: -148.233 Base-Backbone interact. energy: 2.062 local terms energy: -154.790703 where: bonds (distance) C4'-P energy: -38.631 bonds (distance) P-C4' energy: -15.181 flat angles C4'-P-C4' energy: -36.436 flat angles P-C4'-P energy: -26.412 tors. eta vs tors. theta energy: -38.131 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 56 Temperature: 1.300000 Total energy: -544.053385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.053385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.053385 (E_RNA) where: Base-Base interactions energy: -387.463 where: short stacking energy: -151.938 Base-Backbone interact. energy: 1.447 local terms energy: -158.036610 where: bonds (distance) C4'-P energy: -38.506 bonds (distance) P-C4' energy: -15.414 flat angles C4'-P-C4' energy: -33.074 flat angles P-C4'-P energy: -28.479 tors. eta vs tors. theta energy: -42.564 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 56 Temperature: 1.350000 Total energy: -548.500000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.500000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.500000 (E_RNA) where: Base-Base interactions energy: -391.907 where: short stacking energy: -151.842 Base-Backbone interact. energy: 1.451 local terms energy: -158.044395 where: bonds (distance) C4'-P energy: -39.467 bonds (distance) P-C4' energy: -13.663 flat angles C4'-P-C4' energy: -35.617 flat angles P-C4'-P energy: -26.064 tors. eta vs tors. theta energy: -43.234 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 57 Temperature: 0.900000 Total energy: -554.601708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.601708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.601708 (E_RNA) where: Base-Base interactions energy: -395.503 where: short stacking energy: -154.658 Base-Backbone interact. energy: 1.361 local terms energy: -160.459819 where: bonds (distance) C4'-P energy: -38.150 bonds (distance) P-C4' energy: -15.160 flat angles C4'-P-C4' energy: -35.502 flat angles P-C4'-P energy: -27.646 tors. eta vs tors. theta energy: -44.002 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 57 Temperature: 0.950000 Total energy: -556.224659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.224659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.224659 (E_RNA) where: Base-Base interactions energy: -396.944 where: short stacking energy: -154.344 Base-Backbone interact. energy: 1.312 local terms energy: -160.592294 where: bonds (distance) C4'-P energy: -39.760 bonds (distance) P-C4' energy: -14.642 flat angles C4'-P-C4' energy: -34.720 flat angles P-C4'-P energy: -28.756 tors. eta vs tors. theta energy: -42.714 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 57 Temperature: 1.000000 Total energy: -558.139051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.139051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.139051 (E_RNA) where: Base-Base interactions energy: -397.355 where: short stacking energy: -151.421 Base-Backbone interact. energy: 1.345 local terms energy: -162.129008 where: bonds (distance) C4'-P energy: -39.760 bonds (distance) P-C4' energy: -15.131 flat angles C4'-P-C4' energy: -36.622 flat angles P-C4'-P energy: -28.174 tors. eta vs tors. theta energy: -42.441 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 57 Temperature: 1.050000 Total energy: -556.508794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.508794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.508794 (E_RNA) where: Base-Base interactions energy: -397.616 where: short stacking energy: -157.428 Base-Backbone interact. energy: 1.439 local terms energy: -160.331355 where: bonds (distance) C4'-P energy: -39.111 bonds (distance) P-C4' energy: -13.623 flat angles C4'-P-C4' energy: -35.139 flat angles P-C4'-P energy: -26.278 tors. eta vs tors. theta energy: -46.180 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 57 Temperature: 1.100000 Total energy: -558.492453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.492453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.492453 (E_RNA) where: Base-Base interactions energy: -398.488 where: short stacking energy: -154.235 Base-Backbone interact. energy: 0.090 local terms energy: -160.095103 where: bonds (distance) C4'-P energy: -38.130 bonds (distance) P-C4' energy: -15.421 flat angles C4'-P-C4' energy: -34.049 flat angles P-C4'-P energy: -29.935 tors. eta vs tors. theta energy: -42.561 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 57 Temperature: 1.150000 Total energy: -555.927450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.927450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.927450 (E_RNA) where: Base-Base interactions energy: -393.623 where: short stacking energy: -154.612 Base-Backbone interact. energy: 1.451 local terms energy: -163.755359 where: bonds (distance) C4'-P energy: -39.351 bonds (distance) P-C4' energy: -14.730 flat angles C4'-P-C4' energy: -34.962 flat angles P-C4'-P energy: -28.540 tors. eta vs tors. theta energy: -46.172 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 57 Temperature: 1.200000 Total energy: -548.636568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.636568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.636568 (E_RNA) where: Base-Base interactions energy: -394.047 where: short stacking energy: -151.595 Base-Backbone interact. energy: 1.410 local terms energy: -156.000492 where: bonds (distance) C4'-P energy: -38.880 bonds (distance) P-C4' energy: -12.175 flat angles C4'-P-C4' energy: -35.408 flat angles P-C4'-P energy: -25.074 tors. eta vs tors. theta energy: -44.464 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 57 Temperature: 1.250000 Total energy: -552.278896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.278896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.278896 (E_RNA) where: Base-Base interactions energy: -394.768 where: short stacking energy: -149.819 Base-Backbone interact. energy: 1.450 local terms energy: -158.961513 where: bonds (distance) C4'-P energy: -35.951 bonds (distance) P-C4' energy: -15.653 flat angles C4'-P-C4' energy: -36.534 flat angles P-C4'-P energy: -27.483 tors. eta vs tors. theta energy: -43.340 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 57 Temperature: 1.300000 Total energy: -539.440463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.440463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.440463 (E_RNA) where: Base-Base interactions energy: -382.038 where: short stacking energy: -146.764 Base-Backbone interact. energy: 1.375 local terms energy: -158.777697 where: bonds (distance) C4'-P energy: -38.845 bonds (distance) P-C4' energy: -14.730 flat angles C4'-P-C4' energy: -35.956 flat angles P-C4'-P energy: -28.213 tors. eta vs tors. theta energy: -41.033 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 57 Temperature: 1.350000 Total energy: -542.017667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.017667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.017667 (E_RNA) where: Base-Base interactions energy: -383.471 where: short stacking energy: -145.616 Base-Backbone interact. energy: 1.441 local terms energy: -159.987793 where: bonds (distance) C4'-P energy: -39.397 bonds (distance) P-C4' energy: -14.498 flat angles C4'-P-C4' energy: -35.674 flat angles P-C4'-P energy: -27.894 tors. eta vs tors. theta energy: -42.525 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 58 Temperature: 0.900000 Total energy: -562.251800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.251800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.251800 (E_RNA) where: Base-Base interactions energy: -401.599 where: short stacking energy: -154.521 Base-Backbone interact. energy: -0.157 local terms energy: -160.495868 where: bonds (distance) C4'-P energy: -39.147 bonds (distance) P-C4' energy: -15.184 flat angles C4'-P-C4' energy: -35.744 flat angles P-C4'-P energy: -28.035 tors. eta vs tors. theta energy: -42.385 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 58 Temperature: 0.950000 Total energy: -550.608410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.608410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.608410 (E_RNA) where: Base-Base interactions energy: -392.466 where: short stacking energy: -151.664 Base-Backbone interact. energy: 1.375 local terms energy: -159.517567 where: bonds (distance) C4'-P energy: -38.560 bonds (distance) P-C4' energy: -14.638 flat angles C4'-P-C4' energy: -35.882 flat angles P-C4'-P energy: -26.912 tors. eta vs tors. theta energy: -43.526 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 58 Temperature: 1.000000 Total energy: -556.343966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.343966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.343966 (E_RNA) where: Base-Base interactions energy: -398.210 where: short stacking energy: -155.445 Base-Backbone interact. energy: 1.452 local terms energy: -159.586091 where: bonds (distance) C4'-P energy: -38.333 bonds (distance) P-C4' energy: -14.268 flat angles C4'-P-C4' energy: -35.124 flat angles P-C4'-P energy: -29.058 tors. eta vs tors. theta energy: -42.804 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 58 Temperature: 1.050000 Total energy: -558.911966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.911966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.911966 (E_RNA) where: Base-Base interactions energy: -399.376 where: short stacking energy: -155.455 Base-Backbone interact. energy: 0.360 local terms energy: -159.895611 where: bonds (distance) C4'-P energy: -36.900 bonds (distance) P-C4' energy: -14.120 flat angles C4'-P-C4' energy: -36.256 flat angles P-C4'-P energy: -29.359 tors. eta vs tors. theta energy: -43.261 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 58 Temperature: 1.100000 Total energy: -551.238882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.238882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.238882 (E_RNA) where: Base-Base interactions energy: -395.722 where: short stacking energy: -151.319 Base-Backbone interact. energy: 1.239 local terms energy: -156.756103 where: bonds (distance) C4'-P energy: -38.721 bonds (distance) P-C4' energy: -13.663 flat angles C4'-P-C4' energy: -35.899 flat angles P-C4'-P energy: -27.187 tors. eta vs tors. theta energy: -41.286 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 58 Temperature: 1.150000 Total energy: -541.428167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.428167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.428167 (E_RNA) where: Base-Base interactions energy: -386.136 where: short stacking energy: -150.712 Base-Backbone interact. energy: 1.377 local terms energy: -156.668810 where: bonds (distance) C4'-P energy: -36.093 bonds (distance) P-C4' energy: -15.417 flat angles C4'-P-C4' energy: -34.472 flat angles P-C4'-P energy: -27.056 tors. eta vs tors. theta energy: -43.632 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 58 Temperature: 1.200000 Total energy: -551.549521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.549521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.549521 (E_RNA) where: Base-Base interactions energy: -394.780 where: short stacking energy: -151.706 Base-Backbone interact. energy: 1.353 local terms energy: -158.122115 where: bonds (distance) C4'-P energy: -38.271 bonds (distance) P-C4' energy: -13.817 flat angles C4'-P-C4' energy: -33.615 flat angles P-C4'-P energy: -27.792 tors. eta vs tors. theta energy: -44.627 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 58 Temperature: 1.250000 Total energy: -541.147787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.147787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.147787 (E_RNA) where: Base-Base interactions energy: -382.826 where: short stacking energy: -142.198 Base-Backbone interact. energy: 0.832 local terms energy: -159.153237 where: bonds (distance) C4'-P energy: -38.287 bonds (distance) P-C4' energy: -14.734 flat angles C4'-P-C4' energy: -35.107 flat angles P-C4'-P energy: -28.793 tors. eta vs tors. theta energy: -42.232 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 58 Temperature: 1.300000 Total energy: -538.085167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.085167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.085167 (E_RNA) where: Base-Base interactions energy: -381.798 where: short stacking energy: -145.571 Base-Backbone interact. energy: 1.308 local terms energy: -157.594901 where: bonds (distance) C4'-P energy: -39.397 bonds (distance) P-C4' energy: -15.135 flat angles C4'-P-C4' energy: -36.217 flat angles P-C4'-P energy: -27.826 tors. eta vs tors. theta energy: -39.021 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 58 Temperature: 1.350000 Total energy: -544.894460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.894460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.894460 (E_RNA) where: Base-Base interactions energy: -385.260 where: short stacking energy: -144.827 Base-Backbone interact. energy: 1.372 local terms energy: -161.005633 where: bonds (distance) C4'-P energy: -39.413 bonds (distance) P-C4' energy: -15.188 flat angles C4'-P-C4' energy: -36.813 flat angles P-C4'-P energy: -29.113 tors. eta vs tors. theta energy: -40.479 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 59 Temperature: 0.900000 Total energy: -555.691017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.691017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.691017 (E_RNA) where: Base-Base interactions energy: -396.719 where: short stacking energy: -155.169 Base-Backbone interact. energy: 1.331 local terms energy: -160.302707 where: bonds (distance) C4'-P energy: -38.866 bonds (distance) P-C4' energy: -14.952 flat angles C4'-P-C4' energy: -34.611 flat angles P-C4'-P energy: -27.688 tors. eta vs tors. theta energy: -44.185 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 59 Temperature: 0.950000 Total energy: -556.461339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.461339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.461339 (E_RNA) where: Base-Base interactions energy: -396.518 where: short stacking energy: -152.839 Base-Backbone interact. energy: 1.870 local terms energy: -161.813479 where: bonds (distance) C4'-P energy: -39.876 bonds (distance) P-C4' energy: -15.414 flat angles C4'-P-C4' energy: -35.133 flat angles P-C4'-P energy: -28.622 tors. eta vs tors. theta energy: -42.768 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 59 Temperature: 1.000000 Total energy: -548.096380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.096380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.096380 (E_RNA) where: Base-Base interactions energy: -392.100 where: short stacking energy: -150.878 Base-Backbone interact. energy: 1.439 local terms energy: -157.435347 where: bonds (distance) C4'-P energy: -38.035 bonds (distance) P-C4' energy: -14.473 flat angles C4'-P-C4' energy: -34.505 flat angles P-C4'-P energy: -29.614 tors. eta vs tors. theta energy: -40.809 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 59 Temperature: 1.050000 Total energy: -545.200515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.200515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.200515 (E_RNA) where: Base-Base interactions energy: -393.711 where: short stacking energy: -147.296 Base-Backbone interact. energy: 1.490 local terms energy: -152.980458 where: bonds (distance) C4'-P energy: -38.659 bonds (distance) P-C4' energy: -14.050 flat angles C4'-P-C4' energy: -30.847 flat angles P-C4'-P energy: -28.614 tors. eta vs tors. theta energy: -40.810 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 59 Temperature: 1.100000 Total energy: -552.085796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.085796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.085796 (E_RNA) where: Base-Base interactions energy: -391.990 where: short stacking energy: -151.382 Base-Backbone interact. energy: 1.446 local terms energy: -161.542046 where: bonds (distance) C4'-P energy: -39.661 bonds (distance) P-C4' energy: -15.181 flat angles C4'-P-C4' energy: -34.705 flat angles P-C4'-P energy: -27.464 tors. eta vs tors. theta energy: -44.531 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 59 Temperature: 1.150000 Total energy: -556.616176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.616176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.616176 (E_RNA) where: Base-Base interactions energy: -394.883 where: short stacking energy: -153.286 Base-Backbone interact. energy: 1.457 local terms energy: -163.190705 where: bonds (distance) C4'-P energy: -39.653 bonds (distance) P-C4' energy: -15.184 flat angles C4'-P-C4' energy: -35.916 flat angles P-C4'-P energy: -27.626 tors. eta vs tors. theta energy: -44.812 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 59 Temperature: 1.200000 Total energy: -550.128391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.128391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.128391 (E_RNA) where: Base-Base interactions energy: -396.654 where: short stacking energy: -151.597 Base-Backbone interact. energy: 1.445 local terms energy: -154.919786 where: bonds (distance) C4'-P energy: -37.931 bonds (distance) P-C4' energy: -14.283 flat angles C4'-P-C4' energy: -33.339 flat angles P-C4'-P energy: -26.931 tors. eta vs tors. theta energy: -42.435 Dist. restrs. and SS energy: 0.000 (S_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: -548.807428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.807428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.807428 (E_RNA) where: Base-Base interactions energy: -389.675 where: short stacking energy: -152.514 Base-Backbone interact. energy: 1.244 local terms energy: -160.376049 where: bonds (distance) C4'-P energy: -39.769 bonds (distance) P-C4' energy: -15.396 flat angles C4'-P-C4' energy: -36.207 flat angles P-C4'-P energy: -24.514 tors. eta vs tors. theta energy: -44.490 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 59 Temperature: 1.300000 Total energy: -542.763908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.763908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.763908 (E_RNA) where: Base-Base interactions energy: -390.406 where: short stacking energy: -151.478 Base-Backbone interact. energy: 1.398 local terms energy: -153.756144 where: bonds (distance) C4'-P energy: -39.876 bonds (distance) P-C4' energy: -13.884 flat angles C4'-P-C4' energy: -34.494 flat angles P-C4'-P energy: -24.416 tors. eta vs tors. theta energy: -41.086 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 59 Temperature: 1.350000 Total energy: -543.646830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.646830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.646830 (E_RNA) where: Base-Base interactions energy: -384.933 where: short stacking energy: -145.683 Base-Backbone interact. energy: 1.381 local terms energy: -160.094946 where: bonds (distance) C4'-P energy: -39.760 bonds (distance) P-C4' energy: -14.967 flat angles C4'-P-C4' energy: -34.737 flat angles P-C4'-P energy: -29.554 tors. eta vs tors. theta energy: -41.077 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 60 Temperature: 0.900000 Total energy: -555.550130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.550130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.550130 (E_RNA) where: Base-Base interactions energy: -402.158 where: short stacking energy: -150.244 Base-Backbone interact. energy: 1.405 local terms energy: -154.796234 where: bonds (distance) C4'-P energy: -38.080 bonds (distance) P-C4' energy: -14.473 flat angles C4'-P-C4' energy: -32.547 flat angles P-C4'-P energy: -28.338 tors. eta vs tors. theta energy: -41.358 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 60 Temperature: 0.950000 Total energy: -555.777613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.777613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.777613 (E_RNA) where: Base-Base interactions energy: -390.354 where: short stacking energy: -153.693 Base-Backbone interact. energy: 1.291 local terms energy: -166.714694 where: bonds (distance) C4'-P energy: -39.475 bonds (distance) P-C4' energy: -15.396 flat angles C4'-P-C4' energy: -36.393 flat angles P-C4'-P energy: -29.047 tors. eta vs tors. theta energy: -46.404 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 60 Temperature: 1.000000 Total energy: -549.315319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.315319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.315319 (E_RNA) where: Base-Base interactions energy: -390.202 where: short stacking energy: -146.384 Base-Backbone interact. energy: 1.357 local terms energy: -160.470608 where: bonds (distance) C4'-P energy: -39.984 bonds (distance) P-C4' energy: -15.135 flat angles C4'-P-C4' energy: -35.668 flat angles P-C4'-P energy: -28.801 tors. eta vs tors. theta energy: -40.883 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 60 Temperature: 1.050000 Total energy: -550.802316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.802316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.802316 (E_RNA) where: Base-Base interactions energy: -393.681 where: short stacking energy: -150.809 Base-Backbone interact. energy: 1.449 local terms energy: -158.570007 where: bonds (distance) C4'-P energy: -37.244 bonds (distance) P-C4' energy: -15.421 flat angles C4'-P-C4' energy: -34.011 flat angles P-C4'-P energy: -26.802 tors. eta vs tors. theta energy: -45.093 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 60 Temperature: 1.100000 Total energy: -556.201560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.201560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.201560 (E_RNA) where: Base-Base interactions energy: -397.191 where: short stacking energy: -154.889 Base-Backbone interact. energy: 1.442 local terms energy: -160.453097 where: bonds (distance) C4'-P energy: -37.737 bonds (distance) P-C4' energy: -15.392 flat angles C4'-P-C4' energy: -34.002 flat angles P-C4'-P energy: -29.562 tors. eta vs tors. theta energy: -43.760 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 60 Temperature: 1.150000 Total energy: -549.105672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.105672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.105672 (E_RNA) where: Base-Base interactions energy: -390.496 where: short stacking energy: -147.135 Base-Backbone interact. energy: 1.448 local terms energy: -160.057922 where: bonds (distance) C4'-P energy: -37.894 bonds (distance) P-C4' energy: -15.399 flat angles C4'-P-C4' energy: -36.467 flat angles P-C4'-P energy: -26.603 tors. eta vs tors. theta energy: -43.695 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 60 Temperature: 1.200000 Total energy: -547.106326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.106326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.106326 (E_RNA) where: Base-Base interactions energy: -390.160 where: short stacking energy: -151.507 Base-Backbone interact. energy: 1.890 local terms energy: -158.835951 where: bonds (distance) C4'-P energy: -38.635 bonds (distance) P-C4' energy: -15.160 flat angles C4'-P-C4' energy: -35.982 flat angles P-C4'-P energy: -28.338 tors. eta vs tors. theta energy: -40.722 Dist. restrs. and SS energy: 0.000 (S_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: 60 Temperature: 1.250000 Total energy: -551.015911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.015911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.015911 (E_RNA) where: Base-Base interactions energy: -388.959 where: short stacking energy: -152.326 Base-Backbone interact. energy: 1.423 local terms energy: -163.479687 where: bonds (distance) C4'-P energy: -39.868 bonds (distance) P-C4' energy: -15.653 flat angles C4'-P-C4' energy: -34.613 flat angles P-C4'-P energy: -28.014 tors. eta vs tors. theta energy: -45.331 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 60 Temperature: 1.300000 Total energy: -552.136079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.136079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.136079 (E_RNA) where: Base-Base interactions energy: -389.265 where: short stacking energy: -152.141 Base-Backbone interact. energy: 1.356 local terms energy: -164.227608 where: bonds (distance) C4'-P energy: -39.139 bonds (distance) P-C4' energy: -14.948 flat angles C4'-P-C4' energy: -36.729 flat angles P-C4'-P energy: -28.118 tors. eta vs tors. theta energy: -45.293 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 60 Temperature: 1.350000 Total energy: -544.625376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.625376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.625376 (E_RNA) where: Base-Base interactions energy: -387.672 where: short stacking energy: -140.911 Base-Backbone interact. energy: 1.430 local terms energy: -158.383729 where: bonds (distance) C4'-P energy: -38.506 bonds (distance) P-C4' energy: -15.417 flat angles C4'-P-C4' energy: -35.508 flat angles P-C4'-P energy: -28.865 tors. eta vs tors. theta energy: -40.087 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 61 Temperature: 0.900000 Total energy: -556.436887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.436887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.436887 (E_RNA) where: Base-Base interactions energy: -394.978 where: short stacking energy: -154.141 Base-Backbone interact. energy: 1.442 local terms energy: -162.900593 where: bonds (distance) C4'-P energy: -38.764 bonds (distance) P-C4' energy: -15.392 flat angles C4'-P-C4' energy: -35.444 flat angles P-C4'-P energy: -30.180 tors. eta vs tors. theta energy: -43.121 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 61 Temperature: 0.950000 Total energy: -553.761428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.761428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.761428 (E_RNA) where: Base-Base interactions energy: -393.771 where: short stacking energy: -154.786 Base-Backbone interact. energy: 1.417 local terms energy: -161.407769 where: bonds (distance) C4'-P energy: -39.405 bonds (distance) P-C4' energy: -15.417 flat angles C4'-P-C4' energy: -34.092 flat angles P-C4'-P energy: -28.637 tors. eta vs tors. theta energy: -43.857 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 61 Temperature: 1.000000 Total energy: -553.054110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.054110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.054110 (E_RNA) where: Base-Base interactions energy: -395.577 where: short stacking energy: -149.652 Base-Backbone interact. energy: 1.415 local terms energy: -158.892054 where: bonds (distance) C4'-P energy: -39.103 bonds (distance) P-C4' energy: -14.967 flat angles C4'-P-C4' energy: -32.666 flat angles P-C4'-P energy: -29.337 tors. eta vs tors. theta energy: -42.819 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 61 Temperature: 1.050000 Total energy: -557.699924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.699924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.699924 (E_RNA) where: Base-Base interactions energy: -397.947 where: short stacking energy: -153.970 Base-Backbone interact. energy: 0.419 local terms energy: -160.171827 where: bonds (distance) C4'-P energy: -40.001 bonds (distance) P-C4' energy: -15.392 flat angles C4'-P-C4' energy: -33.279 flat angles P-C4'-P energy: -28.350 tors. eta vs tors. theta energy: -43.150 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 61 Temperature: 1.100000 Total energy: -549.876968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.876968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.876968 (E_RNA) where: Base-Base interactions energy: -386.424 where: short stacking energy: -152.134 Base-Backbone interact. energy: 1.455 local terms energy: -164.907535 where: bonds (distance) C4'-P energy: -39.992 bonds (distance) P-C4' energy: -15.414 flat angles C4'-P-C4' energy: -35.868 flat angles P-C4'-P energy: -29.389 tors. eta vs tors. theta energy: -44.244 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 61 Temperature: 1.150000 Total energy: -547.829935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.829935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.829935 (E_RNA) where: Base-Base interactions energy: -392.030 where: short stacking energy: -150.143 Base-Backbone interact. energy: 1.357 local terms energy: -157.156604 where: bonds (distance) C4'-P energy: -39.574 bonds (distance) P-C4' energy: -13.172 flat angles C4'-P-C4' energy: -35.498 flat angles P-C4'-P energy: -28.389 tors. eta vs tors. theta energy: -40.522 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 61 Temperature: 1.200000 Total energy: -539.947954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.947954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.947954 (E_RNA) where: Base-Base interactions energy: -382.895 where: short stacking energy: -146.847 Base-Backbone interact. energy: 1.357 local terms energy: -158.410010 where: bonds (distance) C4'-P energy: -38.730 bonds (distance) P-C4' energy: -15.160 flat angles C4'-P-C4' energy: -34.212 flat angles P-C4'-P energy: -29.030 tors. eta vs tors. theta energy: -41.279 Dist. restrs. and SS energy: 0.000 (S_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: 61 Temperature: 1.250000 Total energy: -549.057108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.057108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.057108 (E_RNA) where: Base-Base interactions energy: -391.879 where: short stacking energy: -141.778 Base-Backbone interact. energy: 1.341 local terms energy: -158.519194 where: bonds (distance) C4'-P energy: -39.529 bonds (distance) P-C4' energy: -15.160 flat angles C4'-P-C4' energy: -35.370 flat angles P-C4'-P energy: -29.261 tors. eta vs tors. theta energy: -39.200 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 61 Temperature: 1.300000 Total energy: -534.941932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.941932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.941932 (E_RNA) where: Base-Base interactions energy: -378.955 where: short stacking energy: -145.763 Base-Backbone interact. energy: 1.436 local terms energy: -157.422880 where: bonds (distance) C4'-P energy: -39.015 bonds (distance) P-C4' energy: -15.156 flat angles C4'-P-C4' energy: -36.046 flat angles P-C4'-P energy: -28.133 tors. eta vs tors. theta energy: -39.073 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 61 Temperature: 1.350000 Total energy: -541.619428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.619428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.619428 (E_RNA) where: Base-Base interactions energy: -387.459 where: short stacking energy: -145.816 Base-Backbone interact. energy: 1.448 local terms energy: -155.608202 where: bonds (distance) C4'-P energy: -38.394 bonds (distance) P-C4' energy: -14.635 flat angles C4'-P-C4' energy: -34.073 flat angles P-C4'-P energy: -28.530 tors. eta vs tors. theta energy: -39.977 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 62 Temperature: 0.900000 Total energy: -554.676456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.676456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.676456 (E_RNA) where: Base-Base interactions energy: -394.058 where: short stacking energy: -155.209 Base-Backbone interact. energy: 2.503 local terms energy: -163.121583 where: bonds (distance) C4'-P energy: -39.653 bonds (distance) P-C4' energy: -14.712 flat angles C4'-P-C4' energy: -35.704 flat angles P-C4'-P energy: -29.310 tors. eta vs tors. theta energy: -43.742 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 62 Temperature: 0.950000 Total energy: -551.375199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.375199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.375199 (E_RNA) where: Base-Base interactions energy: -394.472 where: short stacking energy: -148.836 Base-Backbone interact. energy: 1.448 local terms energy: -158.350683 where: bonds (distance) C4'-P energy: -39.128 bonds (distance) P-C4' energy: -13.694 flat angles C4'-P-C4' energy: -35.904 flat angles P-C4'-P energy: -26.431 tors. eta vs tors. theta energy: -43.194 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 62 Temperature: 1.000000 Total energy: -553.710811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.710811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.710811 (E_RNA) where: Base-Base interactions energy: -391.452 where: short stacking energy: -151.986 Base-Backbone interact. energy: 1.413 local terms energy: -163.671821 where: bonds (distance) C4'-P energy: -38.862 bonds (distance) P-C4' energy: -15.647 flat angles C4'-P-C4' energy: -35.702 flat angles P-C4'-P energy: -29.646 tors. eta vs tors. theta energy: -43.815 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 62 Temperature: 1.050000 Total energy: -560.207981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.207981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.207981 (E_RNA) where: Base-Base interactions energy: -399.500 where: short stacking energy: -152.013 Base-Backbone interact. energy: 1.450 local terms energy: -162.157256 where: bonds (distance) C4'-P energy: -39.405 bonds (distance) P-C4' energy: -14.635 flat angles C4'-P-C4' energy: -36.270 flat angles P-C4'-P energy: -29.034 tors. eta vs tors. theta energy: -42.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 62 Temperature: 1.100000 Total energy: -547.178166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.178166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.178166 (E_RNA) where: Base-Base interactions energy: -388.341 where: short stacking energy: -151.949 Base-Backbone interact. energy: 1.358 local terms energy: -160.195228 where: bonds (distance) C4'-P energy: -39.376 bonds (distance) P-C4' energy: -14.730 flat angles C4'-P-C4' energy: -35.588 flat angles P-C4'-P energy: -27.951 tors. eta vs tors. theta energy: -42.550 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 62 Temperature: 1.150000 Total energy: -552.195222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.195222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.195222 (E_RNA) where: Base-Base interactions energy: -396.005 where: short stacking energy: -146.643 Base-Backbone interact. energy: 0.857 local terms energy: -157.046452 where: bonds (distance) C4'-P energy: -37.442 bonds (distance) P-C4' energy: -13.412 flat angles C4'-P-C4' energy: -35.605 flat angles P-C4'-P energy: -27.185 tors. eta vs tors. theta energy: -43.402 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 62 Temperature: 1.200000 Total energy: -551.952527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.952527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.952527 (E_RNA) where: Base-Base interactions energy: -392.669 where: short stacking energy: -152.820 Base-Backbone interact. energy: 1.328 local terms energy: -160.612071 where: bonds (distance) C4'-P energy: -39.467 bonds (distance) P-C4' energy: -14.930 flat angles C4'-P-C4' energy: -35.313 flat angles P-C4'-P energy: -28.779 tors. eta vs tors. theta energy: -42.123 Dist. restrs. and SS energy: 0.000 (S_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: 62 Temperature: 1.250000 Total energy: -545.348233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.348233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.348233 (E_RNA) where: Base-Base interactions energy: -388.802 where: short stacking energy: -148.824 Base-Backbone interact. energy: 1.250 local terms energy: -157.796193 where: bonds (distance) C4'-P energy: -38.746 bonds (distance) P-C4' energy: -14.706 flat angles C4'-P-C4' energy: -32.214 flat angles P-C4'-P energy: -29.363 tors. eta vs tors. theta energy: -42.767 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 62 Temperature: 1.300000 Total energy: -551.146881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.146881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.146881 (E_RNA) where: Base-Base interactions energy: -396.513 where: short stacking energy: -154.776 Base-Backbone interact. energy: 0.821 local terms energy: -155.454448 where: bonds (distance) C4'-P energy: -36.928 bonds (distance) P-C4' energy: -12.690 flat angles C4'-P-C4' energy: -35.604 flat angles P-C4'-P energy: -27.741 tors. eta vs tors. theta energy: -42.491 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 62 Temperature: 1.350000 Total energy: -535.599956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.599956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.599956 (E_RNA) where: Base-Base interactions energy: -382.905 where: short stacking energy: -148.834 Base-Backbone interact. energy: 0.590 local terms energy: -153.285067 where: bonds (distance) C4'-P energy: -38.730 bonds (distance) P-C4' energy: -15.188 flat angles C4'-P-C4' energy: -31.300 flat angles P-C4'-P energy: -26.082 tors. eta vs tors. theta energy: -41.986 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 63 Temperature: 0.900000 Total energy: -555.607629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.607629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.607629 (E_RNA) where: Base-Base interactions energy: -393.841 where: short stacking energy: -153.856 Base-Backbone interact. energy: 2.410 local terms energy: -164.176603 where: bonds (distance) C4'-P energy: -39.752 bonds (distance) P-C4' energy: -15.421 flat angles C4'-P-C4' energy: -36.590 flat angles P-C4'-P energy: -28.455 tors. eta vs tors. theta energy: -43.958 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 63 Temperature: 0.950000 Total energy: -556.245424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.245424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.245424 (E_RNA) where: Base-Base interactions energy: -396.378 where: short stacking energy: -155.390 Base-Backbone interact. energy: 1.393 local terms energy: -161.260216 where: bonds (distance) C4'-P energy: -39.753 bonds (distance) P-C4' energy: -13.663 flat angles C4'-P-C4' energy: -36.476 flat angles P-C4'-P energy: -28.591 tors. eta vs tors. theta energy: -42.778 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 63 Temperature: 1.000000 Total energy: -552.896430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.896430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.896430 (E_RNA) where: Base-Base interactions energy: -392.711 where: short stacking energy: -153.217 Base-Backbone interact. energy: 1.456 local terms energy: -161.641943 where: bonds (distance) C4'-P energy: -38.134 bonds (distance) P-C4' energy: -15.184 flat angles C4'-P-C4' energy: -35.544 flat angles P-C4'-P energy: -29.173 tors. eta vs tors. theta energy: -43.606 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 63 Temperature: 1.050000 Total energy: -560.926802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.926802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.926802 (E_RNA) where: Base-Base interactions energy: -405.880 where: short stacking energy: -151.785 Base-Backbone interact. energy: 1.704 local terms energy: -156.751008 where: bonds (distance) C4'-P energy: -39.289 bonds (distance) P-C4' energy: -13.400 flat angles C4'-P-C4' energy: -33.033 flat angles P-C4'-P energy: -28.248 tors. eta vs tors. theta energy: -42.782 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 63 Temperature: 1.100000 Total energy: -559.844373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.844373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.844373 (E_RNA) where: Base-Base interactions energy: -399.894 where: short stacking energy: -155.738 Base-Backbone interact. energy: 1.435 local terms energy: -161.386177 where: bonds (distance) C4'-P energy: -38.738 bonds (distance) P-C4' energy: -14.930 flat angles C4'-P-C4' energy: -35.246 flat angles P-C4'-P energy: -28.989 tors. eta vs tors. theta energy: -43.483 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 63 Temperature: 1.150000 Total energy: -554.629566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.629566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.629566 (E_RNA) where: Base-Base interactions energy: -393.878 where: short stacking energy: -150.806 Base-Backbone interact. energy: 1.451 local terms energy: -162.201648 where: bonds (distance) C4'-P energy: -39.041 bonds (distance) P-C4' energy: -15.131 flat angles C4'-P-C4' energy: -36.292 flat angles P-C4'-P energy: -29.180 tors. eta vs tors. theta energy: -42.557 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 63 Temperature: 1.200000 Total energy: -555.061842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.061842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.061842 (E_RNA) where: Base-Base interactions energy: -395.280 where: short stacking energy: -154.502 Base-Backbone interact. energy: -0.552 local terms energy: -159.229304 where: bonds (distance) C4'-P energy: -35.670 bonds (distance) P-C4' energy: -15.399 flat angles C4'-P-C4' energy: -35.848 flat angles P-C4'-P energy: -26.458 tors. eta vs tors. theta energy: -45.854 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. 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: -544.045526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.045526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.045526 (E_RNA) where: Base-Base interactions energy: -392.010 where: short stacking energy: -140.682 Base-Backbone interact. energy: 1.463 local terms energy: -153.499014 where: bonds (distance) C4'-P energy: -37.861 bonds (distance) P-C4' energy: -14.092 flat angles C4'-P-C4' energy: -34.421 flat angles P-C4'-P energy: -26.802 tors. eta vs tors. theta energy: -40.323 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 63 Temperature: 1.300000 Total energy: -547.566527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.566527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.566527 (E_RNA) where: Base-Base interactions energy: -389.700 where: short stacking energy: -151.152 Base-Backbone interact. energy: 1.442 local terms energy: -159.308444 where: bonds (distance) C4'-P energy: -38.639 bonds (distance) P-C4' energy: -14.734 flat angles C4'-P-C4' energy: -33.634 flat angles P-C4'-P energy: -28.361 tors. eta vs tors. theta energy: -43.940 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 63 Temperature: 1.350000 Total energy: -545.612169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.612169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.612169 (E_RNA) where: Base-Base interactions energy: -389.797 where: short stacking energy: -152.031 Base-Backbone interact. energy: 1.358 local terms energy: -157.172829 where: bonds (distance) C4'-P energy: -39.475 bonds (distance) P-C4' energy: -12.483 flat angles C4'-P-C4' energy: -34.916 flat angles P-C4'-P energy: -27.923 tors. eta vs tors. theta energy: -42.376 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 64 Temperature: 0.900000 Total energy: -555.546725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.546725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.546725 (E_RNA) where: Base-Base interactions energy: -393.352 where: short stacking energy: -154.454 Base-Backbone interact. energy: 1.352 local terms energy: -163.547037 where: bonds (distance) C4'-P energy: -39.521 bonds (distance) P-C4' energy: -14.973 flat angles C4'-P-C4' energy: -36.432 flat angles P-C4'-P energy: -28.821 tors. eta vs tors. theta energy: -43.800 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 64 Temperature: 0.950000 Total energy: -556.214080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.214080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.214080 (E_RNA) where: Base-Base interactions energy: -396.289 where: short stacking energy: -151.959 Base-Backbone interact. energy: 1.361 local terms energy: -161.286002 where: bonds (distance) C4'-P energy: -38.953 bonds (distance) P-C4' energy: -15.653 flat angles C4'-P-C4' energy: -35.927 flat angles P-C4'-P energy: -28.517 tors. eta vs tors. theta energy: -42.234 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 64 Temperature: 1.000000 Total energy: -554.595925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.595925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.595925 (E_RNA) where: Base-Base interactions energy: -394.560 where: short stacking energy: -154.594 Base-Backbone interact. energy: 1.322 local terms energy: -161.357650 where: bonds (distance) C4'-P energy: -38.614 bonds (distance) P-C4' energy: -14.617 flat angles C4'-P-C4' energy: -35.485 flat angles P-C4'-P energy: -28.500 tors. eta vs tors. theta energy: -44.142 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 64 Temperature: 1.050000 Total energy: -558.880987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.880987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.880987 (E_RNA) where: Base-Base interactions energy: -397.742 where: short stacking energy: -155.019 Base-Backbone interact. energy: -0.021 local terms energy: -161.118471 where: bonds (distance) C4'-P energy: -39.359 bonds (distance) P-C4' energy: -15.653 flat angles C4'-P-C4' energy: -33.073 flat angles P-C4'-P energy: -29.589 tors. eta vs tors. theta energy: -43.444 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 64 Temperature: 1.100000 Total energy: -552.173056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.173056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.173056 (E_RNA) where: Base-Base interactions energy: -392.387 where: short stacking energy: -146.520 Base-Backbone interact. energy: 1.454 local terms energy: -161.239925 where: bonds (distance) C4'-P energy: -39.591 bonds (distance) P-C4' energy: -15.417 flat angles C4'-P-C4' energy: -34.874 flat angles P-C4'-P energy: -28.715 tors. eta vs tors. theta energy: -42.642 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 64 Temperature: 1.150000 Total energy: -553.289889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.289889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.289889 (E_RNA) where: Base-Base interactions energy: -394.183 where: short stacking energy: -152.386 Base-Backbone interact. energy: 1.454 local terms energy: -160.560499 where: bonds (distance) C4'-P energy: -38.304 bonds (distance) P-C4' energy: -14.970 flat angles C4'-P-C4' energy: -34.060 flat angles P-C4'-P energy: -29.325 tors. eta vs tors. theta energy: -43.902 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 64 Temperature: 1.200000 Total energy: -554.126505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.126505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.126505 (E_RNA) where: Base-Base interactions energy: -395.946 where: short stacking energy: -153.555 Base-Backbone interact. energy: 1.121 local terms energy: -159.301547 where: bonds (distance) C4'-P energy: -38.047 bonds (distance) P-C4' energy: -14.734 flat angles C4'-P-C4' energy: -35.314 flat angles P-C4'-P energy: -28.440 tors. eta vs tors. theta energy: -42.766 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 64 Temperature: 1.250000 Total energy: -549.977768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.977768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.977768 (E_RNA) where: Base-Base interactions energy: -394.184 where: short stacking energy: -145.485 Base-Backbone interact. energy: 1.452 local terms energy: -157.246378 where: bonds (distance) C4'-P energy: -39.173 bonds (distance) P-C4' energy: -13.600 flat angles C4'-P-C4' energy: -33.680 flat angles P-C4'-P energy: -28.826 tors. eta vs tors. theta energy: -41.967 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 64 Temperature: 1.300000 Total energy: -541.288825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.288825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.288825 (E_RNA) where: Base-Base interactions energy: -383.469 where: short stacking energy: -148.334 Base-Backbone interact. energy: 1.383 local terms energy: -159.202688 where: bonds (distance) C4'-P energy: -39.794 bonds (distance) P-C4' energy: -12.687 flat angles C4'-P-C4' energy: -36.359 flat angles P-C4'-P energy: -29.269 tors. eta vs tors. theta energy: -41.095 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 64 Temperature: 1.350000 Total energy: -549.427807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.427807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.427807 (E_RNA) where: Base-Base interactions energy: -392.407 where: short stacking energy: -142.762 Base-Backbone interact. energy: 0.680 local terms energy: -157.701491 where: bonds (distance) C4'-P energy: -38.150 bonds (distance) P-C4' energy: -14.610 flat angles C4'-P-C4' energy: -36.200 flat angles P-C4'-P energy: -27.496 tors. eta vs tors. theta energy: -41.245 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 65 Temperature: 0.900000 Total energy: -554.513807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.513807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.513807 (E_RNA) where: Base-Base interactions energy: -395.004 where: short stacking energy: -154.858 Base-Backbone interact. energy: 1.363 local terms energy: -160.872701 where: bonds (distance) C4'-P energy: -38.899 bonds (distance) P-C4' energy: -15.650 flat angles C4'-P-C4' energy: -34.507 flat angles P-C4'-P energy: -28.212 tors. eta vs tors. theta energy: -43.604 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 65 Temperature: 0.950000 Total energy: -555.396148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.396148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.396148 (E_RNA) where: Base-Base interactions energy: -395.871 where: short stacking energy: -149.496 Base-Backbone interact. energy: 1.397 local terms energy: -160.921582 where: bonds (distance) C4'-P energy: -38.953 bonds (distance) P-C4' energy: -14.613 flat angles C4'-P-C4' energy: -34.529 flat angles P-C4'-P energy: -29.393 tors. eta vs tors. theta energy: -43.433 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 65 Temperature: 1.000000 Total energy: -553.315653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.315653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.315653 (E_RNA) where: Base-Base interactions energy: -391.450 where: short stacking energy: -153.987 Base-Backbone interact. energy: 1.388 local terms energy: -163.253466 where: bonds (distance) C4'-P energy: -39.139 bonds (distance) P-C4' energy: -15.650 flat angles C4'-P-C4' energy: -35.801 flat angles P-C4'-P energy: -29.629 tors. eta vs tors. theta energy: -43.035 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 65 Temperature: 1.050000 Total energy: -554.583870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.583870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.583870 (E_RNA) where: Base-Base interactions energy: -396.273 where: short stacking energy: -153.725 Base-Backbone interact. energy: 1.455 local terms energy: -159.766204 where: bonds (distance) C4'-P energy: -38.816 bonds (distance) P-C4' energy: -14.085 flat angles C4'-P-C4' energy: -34.902 flat angles P-C4'-P energy: -26.908 tors. eta vs tors. theta energy: -45.054 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 65 Temperature: 1.100000 Total energy: -554.313127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.313127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.313127 (E_RNA) where: Base-Base interactions energy: -394.337 where: short stacking energy: -151.777 Base-Backbone interact. energy: 0.391 local terms energy: -160.367053 where: bonds (distance) C4'-P energy: -38.411 bonds (distance) P-C4' energy: -15.188 flat angles C4'-P-C4' energy: -34.824 flat angles P-C4'-P energy: -28.832 tors. eta vs tors. theta energy: -43.112 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 65 Temperature: 1.150000 Total energy: -548.052325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.052325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.052325 (E_RNA) where: Base-Base interactions energy: -389.127 where: short stacking energy: -141.296 Base-Backbone interact. energy: 0.878 local terms energy: -159.803401 where: bonds (distance) C4'-P energy: -40.001 bonds (distance) P-C4' energy: -15.421 flat angles C4'-P-C4' energy: -35.920 flat angles P-C4'-P energy: -25.762 tors. eta vs tors. theta energy: -42.700 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 65 Temperature: 1.200000 Total energy: -545.202860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.202860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.202860 (E_RNA) where: Base-Base interactions energy: -386.714 where: short stacking energy: -149.652 Base-Backbone interact. energy: 1.434 local terms energy: -159.922570 where: bonds (distance) C4'-P energy: -38.800 bonds (distance) P-C4' energy: -15.417 flat angles C4'-P-C4' energy: -35.764 flat angles P-C4'-P energy: -26.788 tors. eta vs tors. theta energy: -43.154 Dist. restrs. and SS energy: 0.000 (S_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: 65 Temperature: 1.250000 Total energy: -544.923142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.923142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.923142 (E_RNA) where: Base-Base interactions energy: -388.497 where: short stacking energy: -148.465 Base-Backbone interact. energy: 1.371 local terms energy: -157.797019 where: bonds (distance) C4'-P energy: -36.859 bonds (distance) P-C4' energy: -15.414 flat angles C4'-P-C4' energy: -33.264 flat angles P-C4'-P energy: -26.574 tors. eta vs tors. theta energy: -45.686 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 65 Temperature: 1.300000 Total energy: -542.779854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.779854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.779854 (E_RNA) where: Base-Base interactions energy: -386.219 where: short stacking energy: -149.026 Base-Backbone interact. energy: 1.355 local terms energy: -157.916135 where: bonds (distance) C4'-P energy: -37.745 bonds (distance) P-C4' energy: -15.417 flat angles C4'-P-C4' energy: -33.701 flat angles P-C4'-P energy: -28.317 tors. eta vs tors. theta energy: -42.736 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 65 Temperature: 1.350000 Total energy: -552.328588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.328588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.328588 (E_RNA) where: Base-Base interactions energy: -391.872 where: short stacking energy: -153.700 Base-Backbone interact. energy: 1.289 local terms energy: -161.745619 where: bonds (distance) C4'-P energy: -38.170 bonds (distance) P-C4' energy: -14.353 flat angles C4'-P-C4' energy: -34.155 flat angles P-C4'-P energy: -29.945 tors. eta vs tors. theta energy: -45.122 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 66 Temperature: 0.900000 Total energy: -556.359571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.359571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.359571 (E_RNA) where: Base-Base interactions energy: -395.930 where: short stacking energy: -156.173 Base-Backbone interact. energy: 1.449 local terms energy: -161.878797 where: bonds (distance) C4'-P energy: -39.103 bonds (distance) P-C4' energy: -14.085 flat angles C4'-P-C4' energy: -36.569 flat angles P-C4'-P energy: -27.744 tors. eta vs tors. theta energy: -44.378 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 66 Temperature: 0.950000 Total energy: -554.101266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.101266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.101266 (E_RNA) where: Base-Base interactions energy: -399.811 where: short stacking energy: -154.691 Base-Backbone interact. energy: 1.391 local terms energy: -155.681625 where: bonds (distance) C4'-P energy: -37.111 bonds (distance) P-C4' energy: -14.868 flat angles C4'-P-C4' energy: -34.749 flat angles P-C4'-P energy: -27.571 tors. eta vs tors. theta energy: -41.383 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 66 Temperature: 1.000000 Total energy: -553.103429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.103429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.103429 (E_RNA) where: Base-Base interactions energy: -398.276 where: short stacking energy: -151.023 Base-Backbone interact. energy: 1.401 local terms energy: -156.228877 where: bonds (distance) C4'-P energy: -38.436 bonds (distance) P-C4' energy: -14.709 flat angles C4'-P-C4' energy: -35.600 flat angles P-C4'-P energy: -26.559 tors. eta vs tors. theta energy: -40.925 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 66 Temperature: 1.050000 Total energy: -557.506363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.506363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.506363 (E_RNA) where: Base-Base interactions energy: -402.560 where: short stacking energy: -147.345 Base-Backbone interact. energy: 0.152 local terms energy: -155.098227 where: bonds (distance) C4'-P energy: -40.232 bonds (distance) P-C4' energy: -15.417 flat angles C4'-P-C4' energy: -33.835 flat angles P-C4'-P energy: -25.873 tors. eta vs tors. theta energy: -39.741 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 66 Temperature: 1.100000 Total energy: -558.622713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.622713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.622713 (E_RNA) where: Base-Base interactions energy: -395.375 where: short stacking energy: -155.349 Base-Backbone interact. energy: 1.107 local terms energy: -164.355481 where: bonds (distance) C4'-P energy: -39.023 bonds (distance) P-C4' energy: -14.927 flat angles C4'-P-C4' energy: -34.965 flat angles P-C4'-P energy: -29.332 tors. eta vs tors. theta energy: -46.108 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 66 Temperature: 1.150000 Total energy: -557.590992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.590992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.590992 (E_RNA) where: Base-Base interactions energy: -399.438 where: short stacking energy: -152.291 Base-Backbone interact. energy: 1.453 local terms energy: -159.606151 where: bonds (distance) C4'-P energy: -39.752 bonds (distance) P-C4' energy: -13.074 flat angles C4'-P-C4' energy: -35.346 flat angles P-C4'-P energy: -28.579 tors. eta vs tors. theta energy: -42.855 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 66 Temperature: 1.200000 Total energy: -549.117517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.117517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.117517 (E_RNA) where: Base-Base interactions energy: -388.128 where: short stacking energy: -148.883 Base-Backbone interact. energy: 1.238 local terms energy: -162.227984 where: bonds (distance) C4'-P energy: -37.674 bonds (distance) P-C4' energy: -14.286 flat angles C4'-P-C4' energy: -36.113 flat angles P-C4'-P energy: -29.415 tors. eta vs tors. theta energy: -44.739 Dist. restrs. and SS energy: 0.000 (S_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: 66 Temperature: 1.250000 Total energy: -549.211809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.211809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.211809 (E_RNA) where: Base-Base interactions energy: -393.211 where: short stacking energy: -150.545 Base-Backbone interact. energy: 1.977 local terms energy: -157.977889 where: bonds (distance) C4'-P energy: -39.909 bonds (distance) P-C4' energy: -15.160 flat angles C4'-P-C4' energy: -34.026 flat angles P-C4'-P energy: -25.375 tors. eta vs tors. theta energy: -43.508 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 66 Temperature: 1.300000 Total energy: -546.400830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.400830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.400830 (E_RNA) where: Base-Base interactions energy: -390.880 where: short stacking energy: -140.368 Base-Backbone interact. energy: 1.325 local terms energy: -156.846314 where: bonds (distance) C4'-P energy: -39.645 bonds (distance) P-C4' energy: -14.346 flat angles C4'-P-C4' energy: -34.994 flat angles P-C4'-P energy: -27.307 tors. eta vs tors. theta energy: -40.555 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 66 Temperature: 1.350000 Total energy: -545.939637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.939637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.939637 (E_RNA) where: Base-Base interactions energy: -395.303 where: short stacking energy: -147.966 Base-Backbone interact. energy: 2.930 local terms energy: -153.566942 where: bonds (distance) C4'-P energy: -39.131 bonds (distance) P-C4' energy: -12.454 flat angles C4'-P-C4' energy: -34.877 flat angles P-C4'-P energy: -26.069 tors. eta vs tors. theta energy: -41.036 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 67 Temperature: 0.900000 Total energy: -558.587200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.587200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.587200 (E_RNA) where: Base-Base interactions energy: -393.301 where: short stacking energy: -157.942 Base-Backbone interact. energy: 0.894 local terms energy: -166.180664 where: bonds (distance) C4'-P energy: -38.436 bonds (distance) P-C4' energy: -15.414 flat angles C4'-P-C4' energy: -35.941 flat angles P-C4'-P energy: -30.135 tors. eta vs tors. theta energy: -46.255 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 67 Temperature: 0.950000 Total energy: -554.176301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.176301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.176301 (E_RNA) where: Base-Base interactions energy: -393.052 where: short stacking energy: -155.764 Base-Backbone interact. energy: 1.326 local terms energy: -162.449909 where: bonds (distance) C4'-P energy: -39.984 bonds (distance) P-C4' energy: -14.955 flat angles C4'-P-C4' energy: -35.178 flat angles P-C4'-P energy: -28.811 tors. eta vs tors. theta energy: -43.522 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 67 Temperature: 1.000000 Total energy: -555.271852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.271852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.271852 (E_RNA) where: Base-Base interactions energy: -397.636 where: short stacking energy: -153.127 Base-Backbone interact. energy: 1.441 local terms energy: -159.077341 where: bonds (distance) C4'-P energy: -39.992 bonds (distance) P-C4' energy: -13.706 flat angles C4'-P-C4' energy: -35.282 flat angles P-C4'-P energy: -28.261 tors. eta vs tors. theta energy: -41.836 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 67 Temperature: 1.050000 Total energy: -556.465757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.465757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.465757 (E_RNA) where: Base-Base interactions energy: -394.800 where: short stacking energy: -153.713 Base-Backbone interact. energy: -1.310 local terms energy: -160.356547 where: bonds (distance) C4'-P energy: -36.934 bonds (distance) P-C4' energy: -15.396 flat angles C4'-P-C4' energy: -35.226 flat angles P-C4'-P energy: -26.543 tors. eta vs tors. theta energy: -46.258 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 67 Temperature: 1.100000 Total energy: -556.951531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.951531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.951531 (E_RNA) where: Base-Base interactions energy: -402.723 where: short stacking energy: -149.160 Base-Backbone interact. energy: 1.774 local terms energy: -156.002524 where: bonds (distance) C4'-P energy: -39.583 bonds (distance) P-C4' energy: -14.114 flat angles C4'-P-C4' energy: -34.763 flat angles P-C4'-P energy: -26.264 tors. eta vs tors. theta energy: -41.279 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 67 Temperature: 1.150000 Total energy: -555.643655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.643655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.643655 (E_RNA) where: Base-Base interactions energy: -400.614 where: short stacking energy: -147.909 Base-Backbone interact. energy: 1.366 local terms energy: -156.396075 where: bonds (distance) C4'-P energy: -38.428 bonds (distance) P-C4' energy: -14.967 flat angles C4'-P-C4' energy: -34.320 flat angles P-C4'-P energy: -27.246 tors. eta vs tors. theta energy: -41.436 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 67 Temperature: 1.200000 Total energy: -541.966327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.966327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.966327 (E_RNA) where: Base-Base interactions energy: -384.740 where: short stacking energy: -151.814 Base-Backbone interact. energy: 1.553 local terms energy: -158.778799 where: bonds (distance) C4'-P energy: -39.131 bonds (distance) P-C4' energy: -15.417 flat angles C4'-P-C4' energy: -34.335 flat angles P-C4'-P energy: -28.629 tors. eta vs tors. theta energy: -41.266 Dist. restrs. and SS energy: 0.000 (S_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: 67 Temperature: 1.250000 Total energy: -541.896689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.896689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.896689 (E_RNA) where: Base-Base interactions energy: -384.265 where: short stacking energy: -148.331 Base-Backbone interact. energy: 1.437 local terms energy: -159.068315 where: bonds (distance) C4'-P energy: -38.163 bonds (distance) P-C4' energy: -13.194 flat angles C4'-P-C4' energy: -35.538 flat angles P-C4'-P energy: -29.003 tors. eta vs tors. theta energy: -43.170 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 67 Temperature: 1.300000 Total energy: -543.762332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.762332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.762332 (E_RNA) where: Base-Base interactions energy: -387.502 where: short stacking energy: -149.154 Base-Backbone interact. energy: 1.232 local terms energy: -157.492856 where: bonds (distance) C4'-P energy: -37.442 bonds (distance) P-C4' energy: -14.902 flat angles C4'-P-C4' energy: -34.612 flat angles P-C4'-P energy: -27.398 tors. eta vs tors. theta energy: -43.139 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 67 Temperature: 1.350000 Total energy: -549.155497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.155497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.155497 (E_RNA) where: Base-Base interactions energy: -392.210 where: short stacking energy: -153.863 Base-Backbone interact. energy: 1.457 local terms energy: -158.402854 where: bonds (distance) C4'-P energy: -38.845 bonds (distance) P-C4' energy: -14.350 flat angles C4'-P-C4' energy: -34.850 flat angles P-C4'-P energy: -26.329 tors. eta vs tors. theta energy: -44.028 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 68 Temperature: 0.900000 Total energy: -554.309292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.309292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.309292 (E_RNA) where: Base-Base interactions energy: -393.886 where: short stacking energy: -154.249 Base-Backbone interact. energy: 2.111 local terms energy: -162.534865 where: bonds (distance) C4'-P energy: -39.512 bonds (distance) P-C4' energy: -14.902 flat angles C4'-P-C4' energy: -36.921 flat angles P-C4'-P energy: -27.755 tors. eta vs tors. theta energy: -43.444 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 68 Temperature: 0.950000 Total energy: -556.401879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.401879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.401879 (E_RNA) where: Base-Base interactions energy: -395.294 where: short stacking energy: -155.856 Base-Backbone interact. energy: 1.455 local terms energy: -162.563497 where: bonds (distance) C4'-P energy: -38.482 bonds (distance) P-C4' energy: -14.973 flat angles C4'-P-C4' energy: -35.234 flat angles P-C4'-P energy: -28.770 tors. eta vs tors. theta energy: -45.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 68 Temperature: 1.000000 Total energy: -561.713996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.713996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.713996 (E_RNA) where: Base-Base interactions energy: -398.771 where: short stacking energy: -153.994 Base-Backbone interact. energy: -0.166 local terms energy: -162.776403 where: bonds (distance) C4'-P energy: -39.876 bonds (distance) P-C4' energy: -15.399 flat angles C4'-P-C4' energy: -35.412 flat angles P-C4'-P energy: -29.089 tors. eta vs tors. theta energy: -43.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 68 Temperature: 1.050000 Total energy: -555.965234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.965234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.965234 (E_RNA) where: Base-Base interactions energy: -398.989 where: short stacking energy: -152.357 Base-Backbone interact. energy: 1.005 local terms energy: -157.980777 where: bonds (distance) C4'-P energy: -38.419 bonds (distance) P-C4' energy: -13.313 flat angles C4'-P-C4' energy: -34.351 flat angles P-C4'-P energy: -27.040 tors. eta vs tors. theta energy: -44.858 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 68 Temperature: 1.100000 Total energy: -551.548974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.548974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.548974 (E_RNA) where: Base-Base interactions energy: -395.209 where: short stacking energy: -147.185 Base-Backbone interact. energy: 1.420 local terms energy: -157.760464 where: bonds (distance) C4'-P energy: -39.421 bonds (distance) P-C4' energy: -13.645 flat angles C4'-P-C4' energy: -34.391 flat angles P-C4'-P energy: -27.512 tors. eta vs tors. theta energy: -42.792 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 68 Temperature: 1.150000 Total energy: -559.558370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.558370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.558370 (E_RNA) where: Base-Base interactions energy: -409.910 where: short stacking energy: -152.245 Base-Backbone interact. energy: 3.508 local terms energy: -153.156696 where: bonds (distance) C4'-P energy: -39.475 bonds (distance) P-C4' energy: -15.160 flat angles C4'-P-C4' energy: -33.390 flat angles P-C4'-P energy: -24.051 tors. eta vs tors. theta energy: -41.080 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 68 Temperature: 1.200000 Total energy: -538.198999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.198999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.198999 (E_RNA) where: Base-Base interactions energy: -387.448 where: short stacking energy: -144.654 Base-Backbone interact. energy: 1.271 local terms energy: -152.021511 where: bonds (distance) C4'-P energy: -34.381 bonds (distance) P-C4' energy: -15.188 flat angles C4'-P-C4' energy: -33.313 flat angles P-C4'-P energy: -27.719 tors. eta vs tors. theta energy: -41.421 Dist. restrs. and SS energy: 0.000 (S_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: 68 Temperature: 1.250000 Total energy: -541.257861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.257861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.257861 (E_RNA) where: Base-Base interactions energy: -387.344 where: short stacking energy: -149.911 Base-Backbone interact. energy: 1.450 local terms energy: -155.364566 where: bonds (distance) C4'-P energy: -39.574 bonds (distance) P-C4' energy: -11.549 flat angles C4'-P-C4' energy: -34.469 flat angles P-C4'-P energy: -26.556 tors. eta vs tors. theta energy: -43.216 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 68 Temperature: 1.300000 Total energy: -549.766341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.766341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.766341 (E_RNA) where: Base-Base interactions energy: -398.632 where: short stacking energy: -154.131 Base-Backbone interact. energy: 1.430 local terms energy: -152.564691 where: bonds (distance) C4'-P energy: -37.761 bonds (distance) P-C4' energy: -14.054 flat angles C4'-P-C4' energy: -36.588 flat angles P-C4'-P energy: -23.751 tors. eta vs tors. theta energy: -40.411 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 68 Temperature: 1.350000 Total energy: -543.807371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.807371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.807371 (E_RNA) where: Base-Base interactions energy: -391.039 where: short stacking energy: -144.962 Base-Backbone interact. energy: 0.703 local terms energy: -153.470678 where: bonds (distance) C4'-P energy: -36.908 bonds (distance) P-C4' energy: -15.163 flat angles C4'-P-C4' energy: -33.462 flat angles P-C4'-P energy: -27.546 tors. eta vs tors. theta energy: -40.392 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 69 Temperature: 0.900000 Total energy: -552.059568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.059568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.059568 (E_RNA) where: Base-Base interactions energy: -397.461 where: short stacking energy: -147.453 Base-Backbone interact. energy: 2.163 local terms energy: -156.761460 where: bonds (distance) C4'-P energy: -38.987 bonds (distance) P-C4' energy: -15.424 flat angles C4'-P-C4' energy: -35.546 flat angles P-C4'-P energy: -27.221 tors. eta vs tors. theta energy: -39.584 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 69 Temperature: 0.950000 Total energy: -560.575543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.575543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.575543 (E_RNA) where: Base-Base interactions energy: -398.368 where: short stacking energy: -154.702 Base-Backbone interact. energy: 1.093 local terms energy: -163.300867 where: bonds (distance) C4'-P energy: -39.111 bonds (distance) P-C4' energy: -15.421 flat angles C4'-P-C4' energy: -36.067 flat angles P-C4'-P energy: -29.413 tors. eta vs tors. theta energy: -43.289 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 69 Temperature: 1.000000 Total energy: -553.466905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.466905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.466905 (E_RNA) where: Base-Base interactions energy: -395.600 where: short stacking energy: -147.217 Base-Backbone interact. energy: 1.199 local terms energy: -159.065812 where: bonds (distance) C4'-P energy: -37.844 bonds (distance) P-C4' energy: -14.899 flat angles C4'-P-C4' energy: -36.145 flat angles P-C4'-P energy: -27.916 tors. eta vs tors. theta energy: -42.262 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 69 Temperature: 1.050000 Total energy: -552.836945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.836945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.836945 (E_RNA) where: Base-Base interactions energy: -395.249 where: short stacking energy: -153.336 Base-Backbone interact. energy: 1.393 local terms energy: -158.981652 where: bonds (distance) C4'-P energy: -37.274 bonds (distance) P-C4' energy: -15.417 flat angles C4'-P-C4' energy: -34.836 flat angles P-C4'-P energy: -27.429 tors. eta vs tors. theta energy: -44.026 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 69 Temperature: 1.100000 Total energy: -555.620363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.620363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.620363 (E_RNA) where: Base-Base interactions energy: -397.315 where: short stacking energy: -152.553 Base-Backbone interact. energy: 0.835 local terms energy: -159.140035 where: bonds (distance) C4'-P energy: -37.923 bonds (distance) P-C4' energy: -15.188 flat angles C4'-P-C4' energy: -36.014 flat angles P-C4'-P energy: -27.300 tors. eta vs tors. theta energy: -42.716 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 69 Temperature: 1.150000 Total energy: -542.069022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.069022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.069022 (E_RNA) where: Base-Base interactions energy: -384.328 where: short stacking energy: -146.840 Base-Backbone interact. energy: 1.448 local terms energy: -159.188942 where: bonds (distance) C4'-P energy: -39.876 bonds (distance) P-C4' energy: -15.156 flat angles C4'-P-C4' energy: -36.025 flat angles P-C4'-P energy: -27.426 tors. eta vs tors. theta energy: -40.706 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 69 Temperature: 1.200000 Total energy: -545.538966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.538966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.538966 (E_RNA) where: Base-Base interactions energy: -388.955 where: short stacking energy: -151.999 Base-Backbone interact. energy: 0.740 local terms energy: -157.323639 where: bonds (distance) C4'-P energy: -39.012 bonds (distance) P-C4' energy: -13.098 flat angles C4'-P-C4' energy: -33.808 flat angles P-C4'-P energy: -29.618 tors. eta vs tors. theta energy: -41.787 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 69 Temperature: 1.250000 Total energy: -541.834171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.834171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.834171 (E_RNA) where: Base-Base interactions energy: -385.164 where: short stacking energy: -146.064 Base-Backbone interact. energy: 1.082 local terms energy: -157.752247 where: bonds (distance) C4'-P energy: -38.684 bonds (distance) P-C4' energy: -15.417 flat angles C4'-P-C4' energy: -35.721 flat angles P-C4'-P energy: -27.458 tors. eta vs tors. theta energy: -40.472 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 69 Temperature: 1.300000 Total energy: -545.204145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.204145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.204145 (E_RNA) where: Base-Base interactions energy: -390.425 where: short stacking energy: -145.761 Base-Backbone interact. energy: 1.278 local terms energy: -156.057109 where: bonds (distance) C4'-P energy: -39.521 bonds (distance) P-C4' energy: -15.396 flat angles C4'-P-C4' energy: -35.746 flat angles P-C4'-P energy: -25.996 tors. eta vs tors. theta energy: -39.398 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 69 Temperature: 1.350000 Total energy: -536.170092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.170092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.170092 (E_RNA) where: Base-Base interactions energy: -382.284 where: short stacking energy: -147.838 Base-Backbone interact. energy: 1.330 local terms energy: -155.216446 where: bonds (distance) C4'-P energy: -39.165 bonds (distance) P-C4' energy: -13.955 flat angles C4'-P-C4' energy: -32.952 flat angles P-C4'-P energy: -27.613 tors. eta vs tors. theta energy: -41.531 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 70 Temperature: 0.900000 Total energy: -562.135041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.135041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.135041 (E_RNA) where: Base-Base interactions energy: -400.846 where: short stacking energy: -155.423 Base-Backbone interact. energy: 1.588 local terms energy: -162.876484 where: bonds (distance) C4'-P energy: -39.351 bonds (distance) P-C4' energy: -15.188 flat angles C4'-P-C4' energy: -35.826 flat angles P-C4'-P energy: -28.946 tors. eta vs tors. theta energy: -43.566 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 70 Temperature: 0.950000 Total energy: -555.420550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.420550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.420550 (E_RNA) where: Base-Base interactions energy: -398.447 where: short stacking energy: -154.328 Base-Backbone interact. energy: 1.398 local terms energy: -158.370846 where: bonds (distance) C4'-P energy: -40.100 bonds (distance) P-C4' energy: -15.160 flat angles C4'-P-C4' energy: -35.151 flat angles P-C4'-P energy: -25.899 tors. eta vs tors. theta energy: -42.061 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 70 Temperature: 1.000000 Total energy: -555.102075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.102075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.102075 (E_RNA) where: Base-Base interactions energy: -396.095 where: short stacking energy: -152.786 Base-Backbone interact. energy: 1.846 local terms energy: -160.853392 where: bonds (distance) C4'-P energy: -39.351 bonds (distance) P-C4' energy: -14.501 flat angles C4'-P-C4' energy: -36.200 flat angles P-C4'-P energy: -27.677 tors. eta vs tors. theta energy: -43.124 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 70 Temperature: 1.050000 Total energy: -550.671017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.671017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.671017 (E_RNA) where: Base-Base interactions energy: -393.711 where: short stacking energy: -152.359 Base-Backbone interact. energy: 1.414 local terms energy: -158.374210 where: bonds (distance) C4'-P energy: -39.343 bonds (distance) P-C4' energy: -13.035 flat angles C4'-P-C4' energy: -35.066 flat angles P-C4'-P energy: -27.084 tors. eta vs tors. theta energy: -43.846 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 70 Temperature: 1.100000 Total energy: -557.350010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.350010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.350010 (E_RNA) where: Base-Base interactions energy: -399.790 where: short stacking energy: -153.168 Base-Backbone interact. energy: 1.442 local terms energy: -159.002097 where: bonds (distance) C4'-P energy: -39.521 bonds (distance) P-C4' energy: -15.653 flat angles C4'-P-C4' energy: -35.092 flat angles P-C4'-P energy: -26.144 tors. eta vs tors. theta energy: -42.592 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 70 Temperature: 1.150000 Total energy: -553.572247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.572247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.572247 (E_RNA) where: Base-Base interactions energy: -389.608 where: short stacking energy: -155.401 Base-Backbone interact. energy: 1.449 local terms energy: -165.413735 where: bonds (distance) C4'-P energy: -38.837 bonds (distance) P-C4' energy: -15.392 flat angles C4'-P-C4' energy: -36.852 flat angles P-C4'-P energy: -28.012 tors. eta vs tors. theta energy: -46.320 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 70 Temperature: 1.200000 Total energy: -543.742923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.742923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.742923 (E_RNA) where: Base-Base interactions energy: -387.565 where: short stacking energy: -140.369 Base-Backbone interact. energy: 1.414 local terms energy: -157.592229 where: bonds (distance) C4'-P energy: -37.985 bonds (distance) P-C4' energy: -14.716 flat angles C4'-P-C4' energy: -36.722 flat angles P-C4'-P energy: -27.734 tors. eta vs tors. theta energy: -40.436 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 70 Temperature: 1.250000 Total energy: -551.436835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.436835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.436835 (E_RNA) where: Base-Base interactions energy: -391.494 where: short stacking energy: -146.891 Base-Backbone interact. energy: 1.449 local terms energy: -161.391946 where: bonds (distance) C4'-P energy: -39.574 bonds (distance) P-C4' energy: -14.448 flat angles C4'-P-C4' energy: -36.304 flat angles P-C4'-P energy: -29.730 tors. eta vs tors. theta energy: -41.336 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 70 Temperature: 1.300000 Total energy: -546.884400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.884400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.884400 (E_RNA) where: Base-Base interactions energy: -389.180 where: short stacking energy: -150.720 Base-Backbone interact. energy: 1.368 local terms energy: -159.072187 where: bonds (distance) C4'-P energy: -38.684 bonds (distance) P-C4' energy: -14.875 flat angles C4'-P-C4' energy: -34.345 flat angles P-C4'-P energy: -27.636 tors. eta vs tors. theta energy: -43.533 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 70 Temperature: 1.350000 Total energy: -545.500902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.500902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.500902 (E_RNA) where: Base-Base interactions energy: -388.967 where: short stacking energy: -147.802 Base-Backbone interact. energy: 0.569 local terms energy: -157.102556 where: bonds (distance) C4'-P energy: -35.533 bonds (distance) P-C4' energy: -14.268 flat angles C4'-P-C4' energy: -35.745 flat angles P-C4'-P energy: -28.625 tors. eta vs tors. theta energy: -42.931 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 71 Temperature: 0.900000 Total energy: -561.873764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.873764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.873764 (E_RNA) where: Base-Base interactions energy: -400.460 where: short stacking energy: -154.793 Base-Backbone interact. energy: 1.135 local terms energy: -162.549272 where: bonds (distance) C4'-P energy: -39.413 bonds (distance) P-C4' energy: -15.421 flat angles C4'-P-C4' energy: -36.637 flat angles P-C4'-P energy: -29.402 tors. eta vs tors. theta energy: -41.677 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 71 Temperature: 0.950000 Total energy: -555.037872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.037872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.037872 (E_RNA) where: Base-Base interactions energy: -397.066 where: short stacking energy: -153.861 Base-Backbone interact. energy: 1.457 local terms energy: -159.428330 where: bonds (distance) C4'-P energy: -39.190 bonds (distance) P-C4' energy: -13.660 flat angles C4'-P-C4' energy: -35.515 flat angles P-C4'-P energy: -26.760 tors. eta vs tors. theta energy: -44.304 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 71 Temperature: 1.000000 Total energy: -551.897799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.897799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.897799 (E_RNA) where: Base-Base interactions energy: -393.550 where: short stacking energy: -154.467 Base-Backbone interact. energy: 1.345 local terms energy: -159.692924 where: bonds (distance) C4'-P energy: -39.521 bonds (distance) P-C4' energy: -14.095 flat angles C4'-P-C4' energy: -34.509 flat angles P-C4'-P energy: -27.781 tors. eta vs tors. theta energy: -43.787 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 71 Temperature: 1.050000 Total energy: -555.494419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.494419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.494419 (E_RNA) where: Base-Base interactions energy: -391.402 where: short stacking energy: -152.623 Base-Backbone interact. energy: 1.406 local terms energy: -165.498839 where: bonds (distance) C4'-P energy: -39.591 bonds (distance) P-C4' energy: -15.414 flat angles C4'-P-C4' energy: -36.465 flat angles P-C4'-P energy: -29.089 tors. eta vs tors. theta energy: -44.940 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 71 Temperature: 1.100000 Total energy: -556.957371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.957371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.957371 (E_RNA) where: Base-Base interactions energy: -397.424 where: short stacking energy: -153.507 Base-Backbone interact. energy: 1.008 local terms energy: -160.541121 where: bonds (distance) C4'-P energy: -39.103 bonds (distance) P-C4' energy: -14.215 flat angles C4'-P-C4' energy: -36.577 flat angles P-C4'-P energy: -28.051 tors. eta vs tors. theta energy: -42.595 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 71 Temperature: 1.150000 Total energy: -545.762534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.762534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.762534 (E_RNA) where: Base-Base interactions energy: -390.346 where: short stacking energy: -143.907 Base-Backbone interact. energy: 1.370 local terms energy: -156.786376 where: bonds (distance) C4'-P energy: -39.760 bonds (distance) P-C4' energy: -14.022 flat angles C4'-P-C4' energy: -36.461 flat angles P-C4'-P energy: -27.557 tors. eta vs tors. theta energy: -38.986 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 71 Temperature: 1.200000 Total energy: -551.499807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.499807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.499807 (E_RNA) where: Base-Base interactions energy: -393.950 where: short stacking energy: -150.215 Base-Backbone interact. energy: 2.066 local terms energy: -159.615887 where: bonds (distance) C4'-P energy: -39.599 bonds (distance) P-C4' energy: -15.184 flat angles C4'-P-C4' energy: -33.919 flat angles P-C4'-P energy: -27.870 tors. eta vs tors. theta energy: -43.043 Dist. restrs. and SS energy: 0.000 (S_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: 71 Temperature: 1.250000 Total energy: -550.957814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.957814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.957814 (E_RNA) where: Base-Base interactions energy: -392.151 where: short stacking energy: -144.423 Base-Backbone interact. energy: 2.432 local terms energy: -161.238882 where: bonds (distance) C4'-P energy: -39.777 bonds (distance) P-C4' energy: -15.392 flat angles C4'-P-C4' energy: -34.601 flat angles P-C4'-P energy: -29.915 tors. eta vs tors. theta energy: -41.553 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 71 Temperature: 1.300000 Total energy: -551.110461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.110461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.110461 (E_RNA) where: Base-Base interactions energy: -392.666 where: short stacking energy: -153.171 Base-Backbone interact. energy: 0.820 local terms energy: -159.264494 where: bonds (distance) C4'-P energy: -39.227 bonds (distance) P-C4' energy: -15.421 flat angles C4'-P-C4' energy: -33.917 flat angles P-C4'-P energy: -27.164 tors. eta vs tors. theta energy: -43.537 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 71 Temperature: 1.350000 Total energy: -547.910716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.910716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.910716 (E_RNA) where: Base-Base interactions energy: -387.101 where: short stacking energy: -147.994 Base-Backbone interact. energy: 1.639 local terms energy: -162.447791 where: bonds (distance) C4'-P energy: -39.003 bonds (distance) P-C4' energy: -15.650 flat angles C4'-P-C4' energy: -36.093 flat angles P-C4'-P energy: -28.655 tors. eta vs tors. theta energy: -43.046 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 72 Temperature: 0.900000 Total energy: -557.501386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.501386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.501386 (E_RNA) where: Base-Base interactions energy: -396.086 where: short stacking energy: -155.185 Base-Backbone interact. energy: 1.454 local terms energy: -162.869182 where: bonds (distance) C4'-P energy: -39.031 bonds (distance) P-C4' energy: -15.417 flat angles C4'-P-C4' energy: -36.081 flat angles P-C4'-P energy: -27.193 tors. eta vs tors. theta energy: -45.146 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 72 Temperature: 0.950000 Total energy: -560.195417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.195417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.195417 (E_RNA) where: Base-Base interactions energy: -401.104 where: short stacking energy: -155.162 Base-Backbone interact. energy: 1.075 local terms energy: -160.165957 where: bonds (distance) C4'-P energy: -39.131 bonds (distance) P-C4' energy: -14.050 flat angles C4'-P-C4' energy: -35.816 flat angles P-C4'-P energy: -28.551 tors. eta vs tors. theta energy: -42.618 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 72 Temperature: 1.000000 Total energy: -552.644349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.644349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.644349 (E_RNA) where: Base-Base interactions energy: -399.398 where: short stacking energy: -149.139 Base-Backbone interact. energy: 1.637 local terms energy: -154.883960 where: bonds (distance) C4'-P energy: -39.467 bonds (distance) P-C4' energy: -14.734 flat angles C4'-P-C4' energy: -34.313 flat angles P-C4'-P energy: -27.365 tors. eta vs tors. theta energy: -39.005 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 72 Temperature: 1.050000 Total energy: -556.039930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.039930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.039930 (E_RNA) where: Base-Base interactions energy: -393.320 where: short stacking energy: -154.427 Base-Backbone interact. energy: 1.430 local terms energy: -164.150411 where: bonds (distance) C4'-P energy: -39.769 bonds (distance) P-C4' energy: -15.389 flat angles C4'-P-C4' energy: -36.176 flat angles P-C4'-P energy: -28.018 tors. eta vs tors. theta energy: -44.798 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 72 Temperature: 1.100000 Total energy: -546.753009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.753009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.753009 (E_RNA) where: Base-Base interactions energy: -385.852 where: short stacking energy: -146.465 Base-Backbone interact. energy: 1.445 local terms energy: -162.345493 where: bonds (distance) C4'-P energy: -39.583 bonds (distance) P-C4' energy: -13.789 flat angles C4'-P-C4' energy: -35.231 flat angles P-C4'-P energy: -29.206 tors. eta vs tors. theta energy: -44.536 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 72 Temperature: 1.150000 Total energy: -558.961169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.961169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.961169 (E_RNA) where: Base-Base interactions energy: -399.550 where: short stacking energy: -153.441 Base-Backbone interact. energy: 0.080 local terms energy: -159.491167 where: bonds (distance) C4'-P energy: -36.130 bonds (distance) P-C4' energy: -15.184 flat angles C4'-P-C4' energy: -35.112 flat angles P-C4'-P energy: -30.037 tors. eta vs tors. theta energy: -43.027 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 72 Temperature: 1.200000 Total energy: -548.715691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.715691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.715691 (E_RNA) where: Base-Base interactions energy: -390.449 where: short stacking energy: -154.039 Base-Backbone interact. energy: 1.369 local terms energy: -159.635023 where: bonds (distance) C4'-P energy: -37.923 bonds (distance) P-C4' energy: -15.414 flat angles C4'-P-C4' energy: -35.753 flat angles P-C4'-P energy: -28.148 tors. eta vs tors. theta energy: -42.397 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 72 Temperature: 1.250000 Total energy: -548.176728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.176728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.176728 (E_RNA) where: Base-Base interactions energy: -391.547 where: short stacking energy: -149.096 Base-Backbone interact. energy: 1.226 local terms energy: -157.856485 where: bonds (distance) C4'-P energy: -39.343 bonds (distance) P-C4' energy: -14.243 flat angles C4'-P-C4' energy: -34.701 flat angles P-C4'-P energy: -28.697 tors. eta vs tors. theta energy: -40.873 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 72 Temperature: 1.300000 Total energy: -548.383259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.383259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.383259 (E_RNA) where: Base-Base interactions energy: -392.140 where: short stacking energy: -150.959 Base-Backbone interact. energy: 1.097 local terms energy: -157.340280 where: bonds (distance) C4'-P energy: -39.459 bonds (distance) P-C4' energy: -12.976 flat angles C4'-P-C4' energy: -35.166 flat angles P-C4'-P energy: -25.842 tors. eta vs tors. theta energy: -43.898 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 72 Temperature: 1.350000 Total energy: -540.532531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.532531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.532531 (E_RNA) where: Base-Base interactions energy: -384.941 where: short stacking energy: -149.081 Base-Backbone interact. energy: 1.729 local terms energy: -157.320193 where: bonds (distance) C4'-P energy: -39.806 bonds (distance) P-C4' energy: -15.392 flat angles C4'-P-C4' energy: -34.579 flat angles P-C4'-P energy: -26.034 tors. eta vs tors. theta energy: -41.508 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 73 Temperature: 0.900000 Total energy: -559.164269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.164269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.164269 (E_RNA) where: Base-Base interactions energy: -398.528 where: short stacking energy: -152.992 Base-Backbone interact. energy: 1.455 local terms energy: -162.091183 where: bonds (distance) C4'-P energy: -39.637 bonds (distance) P-C4' energy: -14.215 flat angles C4'-P-C4' energy: -35.554 flat angles P-C4'-P energy: -29.009 tors. eta vs tors. theta energy: -43.676 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 73 Temperature: 0.950000 Total energy: -554.049770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.049770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.049770 (E_RNA) where: Base-Base interactions energy: -399.125 where: short stacking energy: -149.279 Base-Backbone interact. energy: 1.325 local terms energy: -156.249623 where: bonds (distance) C4'-P energy: -38.721 bonds (distance) P-C4' energy: -15.166 flat angles C4'-P-C4' energy: -35.209 flat angles P-C4'-P energy: -27.417 tors. eta vs tors. theta energy: -39.736 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 73 Temperature: 1.000000 Total energy: -558.779472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.779472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.779472 (E_RNA) where: Base-Base interactions energy: -396.798 where: short stacking energy: -150.907 Base-Backbone interact. energy: 0.803 local terms energy: -162.784821 where: bonds (distance) C4'-P energy: -39.483 bonds (distance) P-C4' energy: -15.650 flat angles C4'-P-C4' energy: -35.859 flat angles P-C4'-P energy: -28.506 tors. eta vs tors. theta energy: -43.286 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 73 Temperature: 1.050000 Total energy: -553.738068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.738068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.738068 (E_RNA) where: Base-Base interactions energy: -392.049 where: short stacking energy: -156.062 Base-Backbone interact. energy: 1.435 local terms energy: -163.124193 where: bonds (distance) C4'-P energy: -39.227 bonds (distance) P-C4' energy: -15.650 flat angles C4'-P-C4' energy: -34.135 flat angles P-C4'-P energy: -27.480 tors. eta vs tors. theta energy: -46.633 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 73 Temperature: 1.100000 Total energy: -547.290828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.290828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.290828 (E_RNA) where: Base-Base interactions energy: -387.261 where: short stacking energy: -145.996 Base-Backbone interact. energy: 0.635 local terms energy: -160.665486 where: bonds (distance) C4'-P energy: -39.653 bonds (distance) P-C4' energy: -15.188 flat angles C4'-P-C4' energy: -34.437 flat angles P-C4'-P energy: -28.132 tors. eta vs tors. theta energy: -43.255 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 73 Temperature: 1.150000 Total energy: -549.490705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.490705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.490705 (E_RNA) where: Base-Base interactions energy: -390.233 where: short stacking energy: -150.556 Base-Backbone interact. energy: 1.441 local terms energy: -160.698373 where: bonds (distance) C4'-P energy: -39.467 bonds (distance) P-C4' energy: -15.392 flat angles C4'-P-C4' energy: -36.853 flat angles P-C4'-P energy: -29.234 tors. eta vs tors. theta energy: -39.752 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 73 Temperature: 1.200000 Total energy: -545.010013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.010013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.010013 (E_RNA) where: Base-Base interactions energy: -388.809 where: short stacking energy: -149.144 Base-Backbone interact. energy: 1.419 local terms energy: -157.620004 where: bonds (distance) C4'-P energy: -37.576 bonds (distance) P-C4' energy: -14.501 flat angles C4'-P-C4' energy: -35.142 flat angles P-C4'-P energy: -29.245 tors. eta vs tors. theta energy: -41.156 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 73 Temperature: 1.250000 Total energy: -543.362569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.362569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.362569 (E_RNA) where: Base-Base interactions energy: -390.105 where: short stacking energy: -146.963 Base-Backbone interact. energy: 1.419 local terms energy: -154.676151 where: bonds (distance) C4'-P energy: -37.008 bonds (distance) P-C4' energy: -12.884 flat angles C4'-P-C4' energy: -34.530 flat angles P-C4'-P energy: -29.203 tors. eta vs tors. theta energy: -41.052 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 73 Temperature: 1.300000 Total energy: -537.130240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.130240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.130240 (E_RNA) where: Base-Base interactions energy: -383.599 where: short stacking energy: -147.935 Base-Backbone interact. energy: 1.303 local terms energy: -154.834033 where: bonds (distance) C4'-P energy: -39.023 bonds (distance) P-C4' energy: -15.650 flat angles C4'-P-C4' energy: -34.048 flat angles P-C4'-P energy: -26.691 tors. eta vs tors. theta energy: -39.422 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 73 Temperature: 1.350000 Total energy: -540.145600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.145600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.145600 (E_RNA) where: Base-Base interactions energy: -383.698 where: short stacking energy: -140.736 Base-Backbone interact. energy: 1.365 local terms energy: -157.812827 where: bonds (distance) C4'-P energy: -38.730 bonds (distance) P-C4' energy: -15.421 flat angles C4'-P-C4' energy: -35.636 flat angles P-C4'-P energy: -26.935 tors. eta vs tors. theta energy: -41.091 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 74 Temperature: 0.900000 Total energy: -562.189441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.189441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.189441 (E_RNA) where: Base-Base interactions energy: -400.160 where: short stacking energy: -154.409 Base-Backbone interact. energy: -0.223 local terms energy: -161.806720 where: bonds (distance) C4'-P energy: -39.583 bonds (distance) P-C4' energy: -14.923 flat angles C4'-P-C4' energy: -34.562 flat angles P-C4'-P energy: -29.651 tors. eta vs tors. theta energy: -43.087 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 74 Temperature: 0.950000 Total energy: -559.782673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.782673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.782673 (E_RNA) where: Base-Base interactions energy: -401.130 where: short stacking energy: -154.262 Base-Backbone interact. energy: 1.097 local terms energy: -159.750604 where: bonds (distance) C4'-P energy: -39.992 bonds (distance) P-C4' energy: -15.181 flat angles C4'-P-C4' energy: -34.378 flat angles P-C4'-P energy: -28.225 tors. eta vs tors. theta energy: -41.974 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 74 Temperature: 1.000000 Total energy: -556.679574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.679574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.679574 (E_RNA) where: Base-Base interactions energy: -395.603 where: short stacking energy: -157.962 Base-Backbone interact. energy: 1.457 local terms energy: -162.533013 where: bonds (distance) C4'-P energy: -39.637 bonds (distance) P-C4' energy: -15.160 flat angles C4'-P-C4' energy: -34.901 flat angles P-C4'-P energy: -26.550 tors. eta vs tors. theta energy: -46.286 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 74 Temperature: 1.050000 Total energy: -554.895597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.895597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.895597 (E_RNA) where: Base-Base interactions energy: -395.039 where: short stacking energy: -151.487 Base-Backbone interact. energy: 1.329 local terms energy: -161.185943 where: bonds (distance) C4'-P energy: -39.049 bonds (distance) P-C4' energy: -15.156 flat angles C4'-P-C4' energy: -35.583 flat angles P-C4'-P energy: -27.786 tors. eta vs tors. theta energy: -43.611 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 74 Temperature: 1.100000 Total energy: -548.597872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.597872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.597872 (E_RNA) where: Base-Base interactions energy: -389.870 where: short stacking energy: -150.976 Base-Backbone interact. energy: 1.453 local terms energy: -160.180417 where: bonds (distance) C4'-P energy: -37.760 bonds (distance) P-C4' energy: -15.392 flat angles C4'-P-C4' energy: -35.642 flat angles P-C4'-P energy: -27.438 tors. eta vs tors. theta energy: -43.948 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 74 Temperature: 1.150000 Total energy: -545.595724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.595724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.595724 (E_RNA) where: Base-Base interactions energy: -387.064 where: short stacking energy: -151.928 Base-Backbone interact. energy: 1.449 local terms energy: -159.981098 where: bonds (distance) C4'-P energy: -39.263 bonds (distance) P-C4' energy: -14.085 flat angles C4'-P-C4' energy: -35.187 flat angles P-C4'-P energy: -28.134 tors. eta vs tors. theta energy: -43.312 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 74 Temperature: 1.200000 Total energy: -552.738737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.738737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.738737 (E_RNA) where: Base-Base interactions energy: -394.681 where: short stacking energy: -154.753 Base-Backbone interact. energy: 1.454 local terms energy: -159.511320 where: bonds (distance) C4'-P energy: -37.645 bonds (distance) P-C4' energy: -13.843 flat angles C4'-P-C4' energy: -34.185 flat angles P-C4'-P energy: -28.811 tors. eta vs tors. theta energy: -45.027 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 74 Temperature: 1.250000 Total energy: -547.979785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.979785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.979785 (E_RNA) where: Base-Base interactions energy: -389.362 where: short stacking energy: -149.986 Base-Backbone interact. energy: 1.456 local terms energy: -160.073350 where: bonds (distance) C4'-P energy: -38.535 bonds (distance) P-C4' energy: -15.657 flat angles C4'-P-C4' energy: -35.185 flat angles P-C4'-P energy: -27.889 tors. eta vs tors. theta energy: -42.808 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 74 Temperature: 1.300000 Total energy: -542.128958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.128958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.128958 (E_RNA) where: Base-Base interactions energy: -387.613 where: short stacking energy: -144.116 Base-Backbone interact. energy: 1.405 local terms energy: -155.920444 where: bonds (distance) C4'-P energy: -37.479 bonds (distance) P-C4' energy: -13.958 flat angles C4'-P-C4' energy: -33.076 flat angles P-C4'-P energy: -29.250 tors. eta vs tors. theta energy: -42.157 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 74 Temperature: 1.350000 Total energy: -539.857971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.857971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.857971 (E_RNA) where: Base-Base interactions energy: -381.799 where: short stacking energy: -145.913 Base-Backbone interact. energy: 1.214 local terms energy: -159.273505 where: bonds (distance) C4'-P energy: -38.142 bonds (distance) P-C4' energy: -15.392 flat angles C4'-P-C4' energy: -34.916 flat angles P-C4'-P energy: -27.184 tors. eta vs tors. theta energy: -43.639 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 75 Temperature: 0.900000 Total energy: -557.264070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.264070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.264070 (E_RNA) where: Base-Base interactions energy: -393.927 where: short stacking energy: -157.251 Base-Backbone interact. energy: 1.455 local terms energy: -164.792554 where: bonds (distance) C4'-P energy: -39.707 bonds (distance) P-C4' energy: -14.642 flat angles C4'-P-C4' energy: -34.523 flat angles P-C4'-P energy: -29.466 tors. eta vs tors. theta energy: -46.455 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 75 Temperature: 0.950000 Total energy: -553.479584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.479584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.479584 (E_RNA) where: Base-Base interactions energy: -392.568 where: short stacking energy: -151.518 Base-Backbone interact. energy: 1.440 local terms energy: -162.350957 where: bonds (distance) C4'-P energy: -38.510 bonds (distance) P-C4' energy: -15.160 flat angles C4'-P-C4' energy: -35.061 flat angles P-C4'-P energy: -29.924 tors. eta vs tors. theta energy: -43.698 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 75 Temperature: 1.000000 Total energy: -555.929552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.929552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.929552 (E_RNA) where: Base-Base interactions energy: -399.894 where: short stacking energy: -149.989 Base-Backbone interact. energy: 1.310 local terms energy: -157.345238 where: bonds (distance) C4'-P energy: -39.591 bonds (distance) P-C4' energy: -14.902 flat angles C4'-P-C4' energy: -33.112 flat angles P-C4'-P energy: -27.478 tors. eta vs tors. theta energy: -42.262 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 75 Temperature: 1.050000 Total energy: -554.935749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.935749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.935749 (E_RNA) where: Base-Base interactions energy: -394.713 where: short stacking energy: -155.151 Base-Backbone interact. energy: 0.872 local terms energy: -161.095695 where: bonds (distance) C4'-P energy: -39.699 bonds (distance) P-C4' energy: -13.433 flat angles C4'-P-C4' energy: -35.987 flat angles P-C4'-P energy: -28.835 tors. eta vs tors. theta energy: -43.142 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 75 Temperature: 1.100000 Total energy: -553.487452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.487452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.487452 (E_RNA) where: Base-Base interactions energy: -392.783 where: short stacking energy: -153.400 Base-Backbone interact. energy: 1.455 local terms energy: -162.159315 where: bonds (distance) C4'-P energy: -38.808 bonds (distance) P-C4' energy: -14.973 flat angles C4'-P-C4' energy: -36.106 flat angles P-C4'-P energy: -28.915 tors. eta vs tors. theta energy: -43.357 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 75 Temperature: 1.150000 Total energy: -554.557378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.557378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.557378 (E_RNA) where: Base-Base interactions energy: -393.746 where: short stacking energy: -154.600 Base-Backbone interact. energy: 1.457 local terms energy: -162.268223 where: bonds (distance) C4'-P energy: -39.992 bonds (distance) P-C4' energy: -14.737 flat angles C4'-P-C4' energy: -34.474 flat angles P-C4'-P energy: -28.539 tors. eta vs tors. theta energy: -44.525 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 75 Temperature: 1.200000 Total energy: -553.967585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.967585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.967585 (E_RNA) where: Base-Base interactions energy: -392.936 where: short stacking energy: -155.918 Base-Backbone interact. energy: 1.509 local terms energy: -162.540920 where: bonds (distance) C4'-P energy: -38.916 bonds (distance) P-C4' energy: -14.706 flat angles C4'-P-C4' energy: -34.537 flat angles P-C4'-P energy: -28.881 tors. eta vs tors. theta energy: -45.502 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 75 Temperature: 1.250000 Total energy: -536.910910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.910910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.910910 (E_RNA) where: Base-Base interactions energy: -380.916 where: short stacking energy: -143.378 Base-Backbone interact. energy: 1.438 local terms energy: -157.433760 where: bonds (distance) C4'-P energy: -39.147 bonds (distance) P-C4' energy: -15.396 flat angles C4'-P-C4' energy: -36.098 flat angles P-C4'-P energy: -27.469 tors. eta vs tors. theta energy: -39.324 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 75 Temperature: 1.300000 Total energy: -544.667457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.667457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.667457 (E_RNA) where: Base-Base interactions energy: -392.159 where: short stacking energy: -144.705 Base-Backbone interact. energy: 1.567 local terms energy: -154.075370 where: bonds (distance) C4'-P energy: -39.885 bonds (distance) P-C4' energy: -13.887 flat angles C4'-P-C4' energy: -34.884 flat angles P-C4'-P energy: -26.803 tors. eta vs tors. theta energy: -38.617 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 75 Temperature: 1.350000 Total energy: -537.126923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.126923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.126923 (E_RNA) where: Base-Base interactions energy: -384.314 where: short stacking energy: -147.456 Base-Backbone interact. energy: 1.361 local terms energy: -154.173884 where: bonds (distance) C4'-P energy: -35.898 bonds (distance) P-C4' energy: -14.706 flat angles C4'-P-C4' energy: -34.032 flat angles P-C4'-P energy: -28.169 tors. eta vs tors. theta energy: -41.370 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 76 Temperature: 0.900000 Total energy: -554.476240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.476240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.476240 (E_RNA) where: Base-Base interactions energy: -397.762 where: short stacking energy: -149.325 Base-Backbone interact. energy: 1.224 local terms energy: -157.938342 where: bonds (distance) C4'-P energy: -39.760 bonds (distance) P-C4' energy: -13.374 flat angles C4'-P-C4' energy: -35.667 flat angles P-C4'-P energy: -27.925 tors. eta vs tors. theta energy: -41.212 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 76 Temperature: 0.950000 Total energy: -561.347468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.347468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.347468 (E_RNA) where: Base-Base interactions energy: -402.486 where: short stacking energy: -154.766 Base-Backbone interact. energy: 1.432 local terms energy: -160.292908 where: bonds (distance) C4'-P energy: -39.173 bonds (distance) P-C4' energy: -15.396 flat angles C4'-P-C4' energy: -34.006 flat angles P-C4'-P energy: -28.649 tors. eta vs tors. theta energy: -43.069 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 76 Temperature: 1.000000 Total energy: -558.055920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.055920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.055920 (E_RNA) where: Base-Base interactions energy: -398.746 where: short stacking energy: -154.566 Base-Backbone interact. energy: 0.760 local terms energy: -160.069703 where: bonds (distance) C4'-P energy: -38.294 bonds (distance) P-C4' energy: -14.871 flat angles C4'-P-C4' energy: -35.771 flat angles P-C4'-P energy: -28.121 tors. eta vs tors. theta energy: -43.013 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 76 Temperature: 1.050000 Total energy: -557.433543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.433543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.433543 (E_RNA) where: Base-Base interactions energy: -394.442 where: short stacking energy: -157.566 Base-Backbone interact. energy: 1.434 local terms energy: -164.426193 where: bonds (distance) C4'-P energy: -39.128 bonds (distance) P-C4' energy: -15.163 flat angles C4'-P-C4' energy: -35.039 flat angles P-C4'-P energy: -29.238 tors. eta vs tors. theta energy: -45.859 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 76 Temperature: 1.100000 Total energy: -557.924365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.924365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.924365 (E_RNA) where: Base-Base interactions energy: -404.265 where: short stacking energy: -148.375 Base-Backbone interact. energy: 1.418 local terms energy: -155.076855 where: bonds (distance) C4'-P energy: -37.417 bonds (distance) P-C4' energy: -12.785 flat angles C4'-P-C4' energy: -36.092 flat angles P-C4'-P energy: -26.786 tors. eta vs tors. theta energy: -41.996 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 76 Temperature: 1.150000 Total energy: -546.537502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.537502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.537502 (E_RNA) where: Base-Base interactions energy: -391.287 where: short stacking energy: -147.939 Base-Backbone interact. energy: 1.406 local terms energy: -156.657241 where: bonds (distance) C4'-P energy: -40.100 bonds (distance) P-C4' energy: -10.877 flat angles C4'-P-C4' energy: -35.427 flat angles P-C4'-P energy: -27.873 tors. eta vs tors. theta energy: -42.380 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 76 Temperature: 1.200000 Total energy: -547.779671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.779671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.779671 (E_RNA) where: Base-Base interactions energy: -392.546 where: short stacking energy: -155.481 Base-Backbone interact. energy: 1.402 local terms energy: -156.635116 where: bonds (distance) C4'-P energy: -37.202 bonds (distance) P-C4' energy: -13.635 flat angles C4'-P-C4' energy: -36.567 flat angles P-C4'-P energy: -23.772 tors. eta vs tors. theta energy: -45.459 Dist. restrs. and SS energy: 0.000 (S_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: -550.961891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.961891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.961891 (E_RNA) where: Base-Base interactions energy: -390.767 where: short stacking energy: -152.396 Base-Backbone interact. energy: 1.409 local terms energy: -161.603323 where: bonds (distance) C4'-P energy: -38.941 bonds (distance) P-C4' energy: -15.160 flat angles C4'-P-C4' energy: -35.145 flat angles P-C4'-P energy: -28.139 tors. eta vs tors. theta energy: -44.218 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 76 Temperature: 1.300000 Total energy: -542.498210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.498210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.498210 (E_RNA) where: Base-Base interactions energy: -386.026 where: short stacking energy: -148.130 Base-Backbone interact. energy: 1.363 local terms energy: -157.835434 where: bonds (distance) C4'-P energy: -36.742 bonds (distance) P-C4' energy: -12.356 flat angles C4'-P-C4' energy: -37.027 flat angles P-C4'-P energy: -28.912 tors. eta vs tors. theta energy: -42.798 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 76 Temperature: 1.350000 Total energy: -537.342666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.342666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.342666 (E_RNA) where: Base-Base interactions energy: -387.175 where: short stacking energy: -149.188 Base-Backbone interact. energy: 1.413 local terms energy: -151.580662 where: bonds (distance) C4'-P energy: -35.906 bonds (distance) P-C4' energy: -13.194 flat angles C4'-P-C4' energy: -34.177 flat angles P-C4'-P energy: -27.324 tors. eta vs tors. theta energy: -40.979 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 77 Temperature: 0.900000 Total energy: -562.746282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.746282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.746282 (E_RNA) where: Base-Base interactions energy: -405.936 where: short stacking energy: -153.533 Base-Backbone interact. energy: 1.433 local terms energy: -158.243316 where: bonds (distance) C4'-P energy: -38.046 bonds (distance) P-C4' energy: -15.160 flat angles C4'-P-C4' energy: -34.742 flat angles P-C4'-P energy: -29.280 tors. eta vs tors. theta energy: -41.015 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 77 Temperature: 0.950000 Total energy: -559.818861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.818861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.818861 (E_RNA) where: Base-Base interactions energy: -399.019 where: short stacking energy: -154.420 Base-Backbone interact. energy: 0.271 local terms energy: -161.071392 where: bonds (distance) C4'-P energy: -39.289 bonds (distance) P-C4' energy: -14.734 flat angles C4'-P-C4' energy: -34.304 flat angles P-C4'-P energy: -29.857 tors. eta vs tors. theta energy: -42.888 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 77 Temperature: 1.000000 Total energy: -558.762013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.762013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.762013 (E_RNA) where: Base-Base interactions energy: -397.241 where: short stacking energy: -156.380 Base-Backbone interact. energy: 0.849 local terms energy: -162.369537 where: bonds (distance) C4'-P energy: -39.777 bonds (distance) P-C4' energy: -13.927 flat angles C4'-P-C4' energy: -34.984 flat angles P-C4'-P energy: -29.894 tors. eta vs tors. theta energy: -43.787 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 77 Temperature: 1.050000 Total energy: -557.396140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.396140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.396140 (E_RNA) where: Base-Base interactions energy: -402.843 where: short stacking energy: -148.963 Base-Backbone interact. energy: 1.343 local terms energy: -155.895366 where: bonds (distance) C4'-P energy: -39.156 bonds (distance) P-C4' energy: -13.427 flat angles C4'-P-C4' energy: -35.624 flat angles P-C4'-P energy: -26.549 tors. eta vs tors. theta energy: -41.140 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 77 Temperature: 1.100000 Total energy: -559.405755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.405755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.405755 (E_RNA) where: Base-Base interactions energy: -399.317 where: short stacking energy: -156.050 Base-Backbone interact. energy: 1.418 local terms energy: -161.506421 where: bonds (distance) C4'-P energy: -39.031 bonds (distance) P-C4' energy: -15.399 flat angles C4'-P-C4' energy: -34.282 flat angles P-C4'-P energy: -29.665 tors. eta vs tors. theta energy: -43.128 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 77 Temperature: 1.150000 Total energy: -550.557586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.557586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.557586 (E_RNA) where: Base-Base interactions energy: -393.364 where: short stacking energy: -151.141 Base-Backbone interact. energy: 1.428 local terms energy: -158.621330 where: bonds (distance) C4'-P energy: -38.995 bonds (distance) P-C4' energy: -14.902 flat angles C4'-P-C4' energy: -33.516 flat angles P-C4'-P energy: -29.089 tors. eta vs tors. theta energy: -42.119 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 77 Temperature: 1.200000 Total energy: -540.529853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.529853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.529853 (E_RNA) where: Base-Base interactions energy: -381.425 where: short stacking energy: -145.860 Base-Backbone interact. energy: 1.391 local terms energy: -160.495995 where: bonds (distance) C4'-P energy: -38.630 bonds (distance) P-C4' energy: -15.417 flat angles C4'-P-C4' energy: -36.257 flat angles P-C4'-P energy: -28.586 tors. eta vs tors. theta energy: -41.606 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 77 Temperature: 1.250000 Total energy: -544.776469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.776469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.776469 (E_RNA) where: Base-Base interactions energy: -386.023 where: short stacking energy: -150.358 Base-Backbone interact. energy: 1.362 local terms energy: -160.114777 where: bonds (distance) C4'-P energy: -38.747 bonds (distance) P-C4' energy: -15.424 flat angles C4'-P-C4' energy: -31.802 flat angles P-C4'-P energy: -29.084 tors. eta vs tors. theta energy: -45.058 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 77 Temperature: 1.300000 Total energy: -542.565880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.565880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.565880 (E_RNA) where: Base-Base interactions energy: -385.769 where: short stacking energy: -143.039 Base-Backbone interact. energy: 1.390 local terms energy: -158.186423 where: bonds (distance) C4'-P energy: -39.885 bonds (distance) P-C4' energy: -14.716 flat angles C4'-P-C4' energy: -36.866 flat angles P-C4'-P energy: -27.662 tors. eta vs tors. theta energy: -39.058 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 77 Temperature: 1.350000 Total energy: -542.465643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.465643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.465643 (E_RNA) where: Base-Base interactions energy: -389.460 where: short stacking energy: -142.192 Base-Backbone interact. energy: 1.388 local terms energy: -154.393517 where: bonds (distance) C4'-P energy: -36.611 bonds (distance) P-C4' energy: -13.402 flat angles C4'-P-C4' energy: -33.521 flat angles P-C4'-P energy: -27.650 tors. eta vs tors. theta energy: -43.209 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 78 Temperature: 0.900000 Total energy: -561.988309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.988309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.988309 (E_RNA) where: Base-Base interactions energy: -399.524 where: short stacking energy: -155.701 Base-Backbone interact. energy: 1.449 local terms energy: -163.913782 where: bonds (distance) C4'-P energy: -39.992 bonds (distance) P-C4' energy: -15.184 flat angles C4'-P-C4' energy: -36.344 flat angles P-C4'-P energy: -29.473 tors. eta vs tors. theta energy: -42.921 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 78 Temperature: 0.950000 Total energy: -559.061707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.061707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.061707 (E_RNA) where: Base-Base interactions energy: -398.578 where: short stacking energy: -154.644 Base-Backbone interact. energy: 1.453 local terms energy: -161.937468 where: bonds (distance) C4'-P energy: -38.730 bonds (distance) P-C4' energy: -15.138 flat angles C4'-P-C4' energy: -36.290 flat angles P-C4'-P energy: -28.034 tors. eta vs tors. theta energy: -43.746 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 78 Temperature: 1.000000 Total energy: -557.045507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.045507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.045507 (E_RNA) where: Base-Base interactions energy: -398.297 where: short stacking energy: -154.544 Base-Backbone interact. energy: 1.448 local terms energy: -160.197047 where: bonds (distance) C4'-P energy: -38.730 bonds (distance) P-C4' energy: -14.148 flat angles C4'-P-C4' energy: -36.321 flat angles P-C4'-P energy: -28.287 tors. eta vs tors. theta energy: -42.712 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 78 Temperature: 1.050000 Total energy: -556.634690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.634690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.634690 (E_RNA) where: Base-Base interactions energy: -393.580 where: short stacking energy: -154.850 Base-Backbone interact. energy: 1.424 local terms energy: -164.478449 where: bonds (distance) C4'-P energy: -37.807 bonds (distance) P-C4' energy: -15.417 flat angles C4'-P-C4' energy: -35.038 flat angles P-C4'-P energy: -29.254 tors. eta vs tors. theta energy: -46.962 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 78 Temperature: 1.100000 Total energy: -551.174028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.174028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.174028 (E_RNA) where: Base-Base interactions energy: -390.395 where: short stacking energy: -153.553 Base-Backbone interact. energy: 1.457 local terms energy: -162.235747 where: bonds (distance) C4'-P energy: -37.533 bonds (distance) P-C4' energy: -14.970 flat angles C4'-P-C4' energy: -35.945 flat angles P-C4'-P energy: -28.926 tors. eta vs tors. theta energy: -44.861 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 78 Temperature: 1.150000 Total energy: -553.362474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.362474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.362474 (E_RNA) where: Base-Base interactions energy: -391.417 where: short stacking energy: -151.541 Base-Backbone interact. energy: 1.424 local terms energy: -163.369479 where: bonds (distance) C4'-P energy: -37.119 bonds (distance) P-C4' energy: -15.396 flat angles C4'-P-C4' energy: -35.799 flat angles P-C4'-P energy: -28.883 tors. eta vs tors. theta energy: -46.172 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 78 Temperature: 1.200000 Total energy: -548.407907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.407907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.407907 (E_RNA) where: Base-Base interactions energy: -392.301 where: short stacking energy: -154.090 Base-Backbone interact. energy: 1.453 local terms energy: -157.559587 where: bonds (distance) C4'-P energy: -39.661 bonds (distance) P-C4' energy: -14.967 flat angles C4'-P-C4' energy: -32.555 flat angles P-C4'-P energy: -27.673 tors. eta vs tors. theta energy: -42.704 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 78 Temperature: 1.250000 Total energy: -548.586572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.586572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.586572 (E_RNA) where: Base-Base interactions energy: -393.159 where: short stacking energy: -149.281 Base-Backbone interact. energy: 1.403 local terms energy: -156.830191 where: bonds (distance) C4'-P energy: -38.854 bonds (distance) P-C4' energy: -13.694 flat angles C4'-P-C4' energy: -36.025 flat angles P-C4'-P energy: -28.137 tors. eta vs tors. theta energy: -40.120 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 78 Temperature: 1.300000 Total energy: -552.337361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.337361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.337361 (E_RNA) where: Base-Base interactions energy: -390.836 where: short stacking energy: -151.873 Base-Backbone interact. energy: 0.109 local terms energy: -161.610141 where: bonds (distance) C4'-P energy: -40.216 bonds (distance) P-C4' energy: -12.961 flat angles C4'-P-C4' energy: -35.046 flat angles P-C4'-P energy: -28.554 tors. eta vs tors. theta energy: -44.833 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 78 Temperature: 1.350000 Total energy: -544.329946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.329946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.329946 (E_RNA) where: Base-Base interactions energy: -385.985 where: short stacking energy: -150.316 Base-Backbone interact. energy: 1.416 local terms energy: -159.761016 where: bonds (distance) C4'-P energy: -39.512 bonds (distance) P-C4' energy: -13.927 flat angles C4'-P-C4' energy: -33.620 flat angles P-C4'-P energy: -28.981 tors. eta vs tors. theta energy: -43.721 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 79 Temperature: 0.900000 Total energy: -556.615917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.615917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.615917 (E_RNA) where: Base-Base interactions energy: -399.603 where: short stacking energy: -146.734 Base-Backbone interact. energy: 1.235 local terms energy: -158.248015 where: bonds (distance) C4'-P energy: -39.119 bonds (distance) P-C4' energy: -15.421 flat angles C4'-P-C4' energy: -35.482 flat angles P-C4'-P energy: -27.518 tors. eta vs tors. theta energy: -40.709 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 79 Temperature: 0.950000 Total energy: -555.448069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.448069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.448069 (E_RNA) where: Base-Base interactions energy: -397.109 where: short stacking energy: -152.959 Base-Backbone interact. energy: 1.454 local terms energy: -159.793057 where: bonds (distance) C4'-P energy: -37.861 bonds (distance) P-C4' energy: -14.730 flat angles C4'-P-C4' energy: -36.921 flat angles P-C4'-P energy: -27.519 tors. eta vs tors. theta energy: -42.761 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 79 Temperature: 1.000000 Total energy: -554.326631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.326631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.326631 (E_RNA) where: Base-Base interactions energy: -396.587 where: short stacking energy: -147.896 Base-Backbone interact. energy: 1.198 local terms energy: -158.937590 where: bonds (distance) C4'-P energy: -39.367 bonds (distance) P-C4' energy: -15.396 flat angles C4'-P-C4' energy: -34.407 flat angles P-C4'-P energy: -28.371 tors. eta vs tors. theta energy: -41.397 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 79 Temperature: 1.050000 Total energy: -558.785081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.785081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.785081 (E_RNA) where: Base-Base interactions energy: -403.354 where: short stacking energy: -152.346 Base-Backbone interact. energy: 1.455 local terms energy: -156.886448 where: bonds (distance) C4'-P energy: -36.880 bonds (distance) P-C4' energy: -14.188 flat angles C4'-P-C4' energy: -35.524 flat angles P-C4'-P energy: -29.114 tors. eta vs tors. theta energy: -41.181 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 79 Temperature: 1.100000 Total energy: -553.248711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.248711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.248711 (E_RNA) where: Base-Base interactions energy: -392.754 where: short stacking energy: -158.409 Base-Backbone interact. energy: 0.829 local terms energy: -161.323387 where: bonds (distance) C4'-P energy: -39.413 bonds (distance) P-C4' energy: -14.120 flat angles C4'-P-C4' energy: -35.856 flat angles P-C4'-P energy: -27.147 tors. eta vs tors. theta energy: -44.787 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 79 Temperature: 1.150000 Total energy: -554.197494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.197494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.197494 (E_RNA) where: Base-Base interactions energy: -395.873 where: short stacking energy: -145.889 Base-Backbone interact. energy: 0.181 local terms energy: -158.505532 where: bonds (distance) C4'-P energy: -39.574 bonds (distance) P-C4' energy: -14.902 flat angles C4'-P-C4' energy: -36.540 flat angles P-C4'-P energy: -27.816 tors. eta vs tors. theta energy: -39.673 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 79 Temperature: 1.200000 Total energy: -547.161682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.161682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.161682 (E_RNA) where: Base-Base interactions energy: -389.262 where: short stacking energy: -148.394 Base-Backbone interact. energy: 1.451 local terms energy: -159.350423 where: bonds (distance) C4'-P energy: -39.103 bonds (distance) P-C4' energy: -14.498 flat angles C4'-P-C4' energy: -35.303 flat angles P-C4'-P energy: -27.027 tors. eta vs tors. theta energy: -43.420 Dist. restrs. and SS energy: 0.000 (S_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: 79 Temperature: 1.250000 Total energy: -550.049330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.049330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.049330 (E_RNA) where: Base-Base interactions energy: -398.272 where: short stacking energy: -146.977 Base-Backbone interact. energy: 4.889 local terms energy: -156.666726 where: bonds (distance) C4'-P energy: -39.157 bonds (distance) P-C4' energy: -15.417 flat angles C4'-P-C4' energy: -35.155 flat angles P-C4'-P energy: -27.793 tors. eta vs tors. theta energy: -39.145 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 79 Temperature: 1.300000 Total energy: -539.251741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.251741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.251741 (E_RNA) where: Base-Base interactions energy: -382.821 where: short stacking energy: -146.442 Base-Backbone interact. energy: 1.362 local terms energy: -157.792635 where: bonds (distance) C4'-P energy: -38.792 bonds (distance) P-C4' energy: -15.188 flat angles C4'-P-C4' energy: -35.481 flat angles P-C4'-P energy: -26.760 tors. eta vs tors. theta energy: -41.573 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 79 Temperature: 1.350000 Total energy: -547.526371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.526371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.526371 (E_RNA) where: Base-Base interactions energy: -391.333 where: short stacking energy: -154.862 Base-Backbone interact. energy: 1.455 local terms energy: -157.647714 where: bonds (distance) C4'-P energy: -35.629 bonds (distance) P-C4' energy: -11.644 flat angles C4'-P-C4' energy: -36.205 flat angles P-C4'-P energy: -28.999 tors. eta vs tors. theta energy: -45.170 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 80 Temperature: 0.900000 Total energy: -560.075564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.075564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.075564 (E_RNA) where: Base-Base interactions energy: -400.269 where: short stacking energy: -154.544 Base-Backbone interact. energy: 1.451 local terms energy: -161.257756 where: bonds (distance) C4'-P energy: -38.746 bonds (distance) P-C4' energy: -14.092 flat angles C4'-P-C4' energy: -35.400 flat angles P-C4'-P energy: -29.596 tors. eta vs tors. theta energy: -43.424 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 80 Temperature: 0.950000 Total energy: -556.501536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.501536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.501536 (E_RNA) where: Base-Base interactions energy: -399.216 where: short stacking energy: -147.561 Base-Backbone interact. energy: 1.445 local terms energy: -158.730629 where: bonds (distance) C4'-P energy: -39.475 bonds (distance) P-C4' energy: -15.417 flat angles C4'-P-C4' energy: -34.037 flat angles P-C4'-P energy: -28.768 tors. eta vs tors. theta energy: -41.033 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 80 Temperature: 1.000000 Total energy: -552.481516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.481516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.481516 (E_RNA) where: Base-Base interactions energy: -394.610 where: short stacking energy: -153.783 Base-Backbone interact. energy: 1.451 local terms energy: -159.322763 where: bonds (distance) C4'-P energy: -39.521 bonds (distance) P-C4' energy: -12.623 flat angles C4'-P-C4' energy: -36.113 flat angles P-C4'-P energy: -28.154 tors. eta vs tors. theta energy: -42.912 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 80 Temperature: 1.050000 Total energy: -561.572237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.572237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.572237 (E_RNA) where: Base-Base interactions energy: -398.208 where: short stacking energy: -156.192 Base-Backbone interact. energy: 1.450 local terms energy: -164.813924 where: bonds (distance) C4'-P energy: -39.777 bonds (distance) P-C4' energy: -15.392 flat angles C4'-P-C4' energy: -35.588 flat angles P-C4'-P energy: -28.372 tors. eta vs tors. theta energy: -45.685 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 80 Temperature: 1.100000 Total energy: -554.856453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.856453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.856453 (E_RNA) where: Base-Base interactions energy: -394.890 where: short stacking energy: -154.274 Base-Backbone interact. energy: 1.449 local terms energy: -161.415183 where: bonds (distance) C4'-P energy: -38.428 bonds (distance) P-C4' energy: -14.451 flat angles C4'-P-C4' energy: -35.422 flat angles P-C4'-P energy: -28.451 tors. eta vs tors. theta energy: -44.663 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 80 Temperature: 1.150000 Total energy: -553.255816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.255816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.255816 (E_RNA) where: Base-Base interactions energy: -392.147 where: short stacking energy: -151.973 Base-Backbone interact. energy: 0.547 local terms energy: -161.655798 where: bonds (distance) C4'-P energy: -38.721 bonds (distance) P-C4' energy: -14.973 flat angles C4'-P-C4' energy: -34.812 flat angles P-C4'-P energy: -29.318 tors. eta vs tors. theta energy: -43.832 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 80 Temperature: 1.200000 Total energy: -543.648394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.648394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.648394 (E_RNA) where: Base-Base interactions energy: -387.217 where: short stacking energy: -143.369 Base-Backbone interact. energy: 1.390 local terms energy: -157.821414 where: bonds (distance) C4'-P energy: -39.359 bonds (distance) P-C4' energy: -14.476 flat angles C4'-P-C4' energy: -36.023 flat angles P-C4'-P energy: -25.981 tors. eta vs tors. theta energy: -41.982 Dist. restrs. and SS energy: 0.000 (S_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: 80 Temperature: 1.250000 Total energy: -540.065429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.065429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.065429 (E_RNA) where: Base-Base interactions energy: -381.983 where: short stacking energy: -144.735 Base-Backbone interact. energy: 1.353 local terms energy: -159.435417 where: bonds (distance) C4'-P energy: -39.297 bonds (distance) P-C4' energy: -14.280 flat angles C4'-P-C4' energy: -34.704 flat angles P-C4'-P energy: -27.849 tors. eta vs tors. theta energy: -43.305 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 80 Temperature: 1.300000 Total energy: -540.707171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.707171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.707171 (E_RNA) where: Base-Base interactions energy: -381.739 where: short stacking energy: -148.133 Base-Backbone interact. energy: 1.426 local terms energy: -160.394729 where: bonds (distance) C4'-P energy: -37.992 bonds (distance) P-C4' energy: -14.120 flat angles C4'-P-C4' energy: -35.600 flat angles P-C4'-P energy: -29.917 tors. eta vs tors. theta energy: -42.765 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 80 Temperature: 1.350000 Total energy: -543.616109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.616109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.616109 (E_RNA) where: Base-Base interactions energy: -384.870 where: short stacking energy: -148.217 Base-Backbone interact. energy: 1.473 local terms energy: -160.219464 where: bonds (distance) C4'-P energy: -39.529 bonds (distance) P-C4' energy: -14.706 flat angles C4'-P-C4' energy: -34.577 flat angles P-C4'-P energy: -28.942 tors. eta vs tors. theta energy: -42.467 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 81 Temperature: 0.900000 Total energy: -562.945237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.945237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.945237 (E_RNA) where: Base-Base interactions energy: -400.815 where: short stacking energy: -154.688 Base-Backbone interact. energy: 0.500 local terms energy: -162.630523 where: bonds (distance) C4'-P energy: -38.899 bonds (distance) P-C4' energy: -13.828 flat angles C4'-P-C4' energy: -36.568 flat angles P-C4'-P energy: -29.801 tors. eta vs tors. theta energy: -43.535 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 81 Temperature: 0.950000 Total energy: -548.969516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.969516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.969516 (E_RNA) where: Base-Base interactions energy: -392.228 where: short stacking energy: -142.262 Base-Backbone interact. energy: 1.421 local terms energy: -158.162972 where: bonds (distance) C4'-P energy: -39.777 bonds (distance) P-C4' energy: -15.414 flat angles C4'-P-C4' energy: -34.528 flat angles P-C4'-P energy: -28.422 tors. eta vs tors. theta energy: -40.023 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 81 Temperature: 1.000000 Total energy: -556.377880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.377880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.377880 (E_RNA) where: Base-Base interactions energy: -394.121 where: short stacking energy: -154.342 Base-Backbone interact. energy: 1.435 local terms energy: -163.692566 where: bonds (distance) C4'-P energy: -39.628 bonds (distance) P-C4' energy: -15.421 flat angles C4'-P-C4' energy: -35.481 flat angles P-C4'-P energy: -26.596 tors. eta vs tors. theta energy: -46.567 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 81 Temperature: 1.050000 Total energy: -558.833418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.833418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.833418 (E_RNA) where: Base-Base interactions energy: -400.271 where: short stacking energy: -153.830 Base-Backbone interact. energy: 1.441 local terms energy: -160.003288 where: bonds (distance) C4'-P energy: -36.680 bonds (distance) P-C4' energy: -15.181 flat angles C4'-P-C4' energy: -35.462 flat angles P-C4'-P energy: -29.982 tors. eta vs tors. theta energy: -42.698 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 81 Temperature: 1.100000 Total energy: -563.825342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.825342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.825342 (E_RNA) where: Base-Base interactions energy: -406.879 where: short stacking energy: -151.174 Base-Backbone interact. energy: 2.038 local terms energy: -158.984212 where: bonds (distance) C4'-P energy: -39.574 bonds (distance) P-C4' energy: -14.734 flat angles C4'-P-C4' energy: -34.821 flat angles P-C4'-P energy: -27.708 tors. eta vs tors. theta energy: -42.146 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 81 Temperature: 1.150000 Total energy: -549.937485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.937485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.937485 (E_RNA) where: Base-Base interactions energy: -391.739 where: short stacking energy: -148.117 Base-Backbone interact. energy: 1.422 local terms energy: -159.620873 where: bonds (distance) C4'-P energy: -39.885 bonds (distance) P-C4' energy: -13.194 flat angles C4'-P-C4' energy: -36.813 flat angles P-C4'-P energy: -27.979 tors. eta vs tors. theta energy: -41.750 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 81 Temperature: 1.200000 Total energy: -536.402807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.402807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.402807 (E_RNA) where: Base-Base interactions energy: -381.291 where: short stacking energy: -144.141 Base-Backbone interact. energy: 1.031 local terms energy: -156.142628 where: bonds (distance) C4'-P energy: -38.684 bonds (distance) P-C4' energy: -14.709 flat angles C4'-P-C4' energy: -35.877 flat angles P-C4'-P energy: -28.239 tors. eta vs tors. theta energy: -38.634 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 81 Temperature: 1.250000 Total energy: -547.107196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.107196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.107196 (E_RNA) where: Base-Base interactions energy: -385.273 where: short stacking energy: -152.351 Base-Backbone interact. energy: 2.228 local terms energy: -164.061964 where: bonds (distance) C4'-P energy: -39.289 bonds (distance) P-C4' energy: -14.730 flat angles C4'-P-C4' energy: -35.541 flat angles P-C4'-P energy: -28.160 tors. eta vs tors. theta energy: -46.342 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 81 Temperature: 1.300000 Total energy: -546.163379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.163379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.163379 (E_RNA) where: Base-Base interactions energy: -397.094 where: short stacking energy: -151.763 Base-Backbone interact. energy: 1.018 local terms energy: -150.087982 where: bonds (distance) C4'-P energy: -35.695 bonds (distance) P-C4' energy: -12.887 flat angles C4'-P-C4' energy: -35.955 flat angles P-C4'-P energy: -25.266 tors. eta vs tors. theta energy: -40.285 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 81 Temperature: 1.350000 Total energy: -537.809583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.809583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.809583 (E_RNA) where: Base-Base interactions energy: -384.979 where: short stacking energy: -146.108 Base-Backbone interact. energy: 1.454 local terms energy: -154.284679 where: bonds (distance) C4'-P energy: -38.170 bonds (distance) P-C4' energy: -15.421 flat angles C4'-P-C4' energy: -34.363 flat angles P-C4'-P energy: -24.781 tors. eta vs tors. theta energy: -41.550 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 82 Temperature: 0.900000 Total energy: -562.322397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.322397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.322397 (E_RNA) where: Base-Base interactions energy: -400.276 where: short stacking energy: -154.875 Base-Backbone interact. energy: 0.404 local terms energy: -162.450181 where: bonds (distance) C4'-P energy: -38.320 bonds (distance) P-C4' energy: -14.967 flat angles C4'-P-C4' energy: -36.529 flat angles P-C4'-P energy: -29.556 tors. eta vs tors. theta energy: -43.079 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 82 Temperature: 0.950000 Total energy: -559.294698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.294698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.294698 (E_RNA) where: Base-Base interactions energy: -400.008 where: short stacking energy: -145.836 Base-Backbone interact. energy: 1.360 local terms energy: -160.646468 where: bonds (distance) C4'-P energy: -39.467 bonds (distance) P-C4' energy: -14.899 flat angles C4'-P-C4' energy: -35.234 flat angles P-C4'-P energy: -29.068 tors. eta vs tors. theta energy: -41.979 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 82 Temperature: 1.000000 Total energy: -557.594440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.594440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.594440 (E_RNA) where: Base-Base interactions energy: -398.691 where: short stacking energy: -154.279 Base-Backbone interact. energy: -0.025 local terms energy: -158.878263 where: bonds (distance) C4'-P energy: -36.536 bonds (distance) P-C4' energy: -14.283 flat angles C4'-P-C4' energy: -35.513 flat angles P-C4'-P energy: -28.614 tors. eta vs tors. theta energy: -43.933 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 82 Temperature: 1.050000 Total energy: -555.307661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.307661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.307661 (E_RNA) where: Base-Base interactions energy: -399.185 where: short stacking energy: -155.129 Base-Backbone interact. energy: 1.454 local terms energy: -157.577535 where: bonds (distance) C4'-P energy: -36.014 bonds (distance) P-C4' energy: -14.927 flat angles C4'-P-C4' energy: -34.092 flat angles P-C4'-P energy: -29.980 tors. eta vs tors. theta energy: -42.565 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 82 Temperature: 1.100000 Total energy: -556.709907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.709907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.709907 (E_RNA) where: Base-Base interactions energy: -400.427 where: short stacking energy: -153.527 Base-Backbone interact. energy: 3.676 local terms energy: -159.959299 where: bonds (distance) C4'-P energy: -37.264 bonds (distance) P-C4' energy: -14.712 flat angles C4'-P-C4' energy: -36.221 flat angles P-C4'-P energy: -27.479 tors. eta vs tors. theta energy: -44.283 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 82 Temperature: 1.150000 Total energy: -560.611955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.611955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.611955 (E_RNA) where: Base-Base interactions energy: -401.595 where: short stacking energy: -148.707 Base-Backbone interact. energy: 1.385 local terms energy: -160.401562 where: bonds (distance) C4'-P energy: -38.845 bonds (distance) P-C4' energy: -14.613 flat angles C4'-P-C4' energy: -35.340 flat angles P-C4'-P energy: -28.783 tors. eta vs tors. theta energy: -42.820 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 82 Temperature: 1.200000 Total energy: -546.861836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.861836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.861836 (E_RNA) where: Base-Base interactions energy: -394.196 where: short stacking energy: -144.950 Base-Backbone interact. energy: 1.022 local terms energy: -153.687523 where: bonds (distance) C4'-P energy: -39.467 bonds (distance) P-C4' energy: -15.160 flat angles C4'-P-C4' energy: -34.681 flat angles P-C4'-P energy: -25.230 tors. eta vs tors. theta energy: -39.150 Dist. restrs. and SS energy: 0.000 (S_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: 82 Temperature: 1.250000 Total energy: -560.249002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.249002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.249002 (E_RNA) where: Base-Base interactions energy: -404.858 where: short stacking energy: -149.288 Base-Backbone interact. energy: 1.356 local terms energy: -156.746718 where: bonds (distance) C4'-P energy: -39.173 bonds (distance) P-C4' energy: -12.782 flat angles C4'-P-C4' energy: -35.414 flat angles P-C4'-P energy: -26.289 tors. eta vs tors. theta energy: -43.090 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 82 Temperature: 1.300000 Total energy: -541.423870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.423870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.423870 (E_RNA) where: Base-Base interactions energy: -384.916 where: short stacking energy: -146.367 Base-Backbone interact. energy: 1.378 local terms energy: -157.886532 where: bonds (distance) C4'-P energy: -38.320 bonds (distance) P-C4' energy: -14.730 flat angles C4'-P-C4' energy: -32.631 flat angles P-C4'-P energy: -27.559 tors. eta vs tors. theta energy: -44.647 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 82 Temperature: 1.350000 Total energy: -539.511410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.511410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.511410 (E_RNA) where: Base-Base interactions energy: -381.395 where: short stacking energy: -144.936 Base-Backbone interact. energy: 1.385 local terms energy: -159.501708 where: bonds (distance) C4'-P energy: -39.413 bonds (distance) P-C4' energy: -13.138 flat angles C4'-P-C4' energy: -36.748 flat angles P-C4'-P energy: -28.593 tors. eta vs tors. theta energy: -41.609 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 83 Temperature: 0.900000 Total energy: -557.252845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.252845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.252845 (E_RNA) where: Base-Base interactions energy: -393.728 where: short stacking energy: -153.109 Base-Backbone interact. energy: 1.385 local terms energy: -164.910476 where: bonds (distance) C4'-P energy: -39.769 bonds (distance) P-C4' energy: -13.596 flat angles C4'-P-C4' energy: -36.616 flat angles P-C4'-P energy: -29.284 tors. eta vs tors. theta energy: -45.645 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 83 Temperature: 0.950000 Total energy: -555.386606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.386606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.386606 (E_RNA) where: Base-Base interactions energy: -397.982 where: short stacking energy: -152.993 Base-Backbone interact. energy: 1.452 local terms energy: -158.857342 where: bonds (distance) C4'-P energy: -39.405 bonds (distance) P-C4' energy: -15.163 flat angles C4'-P-C4' energy: -34.866 flat angles P-C4'-P energy: -27.941 tors. eta vs tors. theta energy: -41.483 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 83 Temperature: 1.000000 Total energy: -565.082071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.082071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.082071 (E_RNA) where: Base-Base interactions energy: -413.482 where: short stacking energy: -150.962 Base-Backbone interact. energy: 2.300 local terms energy: -153.899660 where: bonds (distance) C4'-P energy: -37.674 bonds (distance) P-C4' energy: -14.280 flat angles C4'-P-C4' energy: -30.893 flat angles P-C4'-P energy: -29.224 tors. eta vs tors. theta energy: -41.829 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 83 Temperature: 1.050000 Total energy: -559.050532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.050532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.050532 (E_RNA) where: Base-Base interactions energy: -403.026 where: short stacking energy: -155.065 Base-Backbone interact. energy: 1.190 local terms energy: -157.214352 where: bonds (distance) C4'-P energy: -38.270 bonds (distance) P-C4' energy: -14.343 flat angles C4'-P-C4' energy: -33.418 flat angles P-C4'-P energy: -28.010 tors. eta vs tors. theta energy: -43.173 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 83 Temperature: 1.100000 Total energy: -556.618490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.618490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.618490 (E_RNA) where: Base-Base interactions energy: -399.635 where: short stacking energy: -144.251 Base-Backbone interact. energy: 1.357 local terms energy: -158.341313 where: bonds (distance) C4'-P energy: -39.397 bonds (distance) P-C4' energy: -15.653 flat angles C4'-P-C4' energy: -34.104 flat angles P-C4'-P energy: -27.856 tors. eta vs tors. theta energy: -41.331 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 83 Temperature: 1.150000 Total energy: -552.985932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.985932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.985932 (E_RNA) where: Base-Base interactions energy: -394.881 where: short stacking energy: -150.664 Base-Backbone interact. energy: 1.448 local terms energy: -159.552592 where: bonds (distance) C4'-P energy: -37.317 bonds (distance) P-C4' energy: -14.092 flat angles C4'-P-C4' energy: -36.183 flat angles P-C4'-P energy: -27.214 tors. eta vs tors. theta energy: -44.746 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 83 Temperature: 1.200000 Total energy: -549.361431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.361431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.361431 (E_RNA) where: Base-Base interactions energy: -388.856 where: short stacking energy: -150.421 Base-Backbone interact. energy: 1.451 local terms energy: -161.956146 where: bonds (distance) C4'-P energy: -36.928 bonds (distance) P-C4' energy: -15.163 flat angles C4'-P-C4' energy: -35.342 flat angles P-C4'-P energy: -29.941 tors. eta vs tors. theta energy: -44.581 Dist. restrs. and SS energy: 0.000 (S_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: 83 Temperature: 1.250000 Total energy: -560.790201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.790201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.790201 (E_RNA) where: Base-Base interactions energy: -403.462 where: short stacking energy: -151.384 Base-Backbone interact. energy: 1.847 local terms energy: -159.175634 where: bonds (distance) C4'-P energy: -39.289 bonds (distance) P-C4' energy: -15.657 flat angles C4'-P-C4' energy: -34.414 flat angles P-C4'-P energy: -27.962 tors. eta vs tors. theta energy: -41.854 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 83 Temperature: 1.300000 Total energy: -544.828722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.828722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.828722 (E_RNA) where: Base-Base interactions energy: -388.512 where: short stacking energy: -148.475 Base-Backbone interact. energy: 1.476 local terms energy: -157.792904 where: bonds (distance) C4'-P energy: -39.653 bonds (distance) P-C4' energy: -14.350 flat angles C4'-P-C4' energy: -35.403 flat angles P-C4'-P energy: -26.159 tors. eta vs tors. theta energy: -42.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 83 Temperature: 1.350000 Total energy: -549.173240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.173240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.173240 (E_RNA) where: Base-Base interactions energy: -392.311 where: short stacking energy: -151.085 Base-Backbone interact. energy: 2.070 local terms energy: -158.932028 where: bonds (distance) C4'-P energy: -39.173 bonds (distance) P-C4' energy: -14.734 flat angles C4'-P-C4' energy: -34.491 flat angles P-C4'-P energy: -27.381 tors. eta vs tors. theta energy: -43.153 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 84 Temperature: 0.900000 Total energy: -557.981724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.981724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.981724 (E_RNA) where: Base-Base interactions energy: -398.877 where: short stacking energy: -154.988 Base-Backbone interact. energy: 1.790 local terms energy: -160.894030 where: bonds (distance) C4'-P energy: -38.304 bonds (distance) P-C4' energy: -14.709 flat angles C4'-P-C4' energy: -36.535 flat angles P-C4'-P energy: -29.419 tors. eta vs tors. theta energy: -41.927 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 84 Temperature: 0.950000 Total energy: -560.907653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.907653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.907653 (E_RNA) where: Base-Base interactions energy: -397.362 where: short stacking energy: -157.560 Base-Backbone interact. energy: 0.545 local terms energy: -164.090091 where: bonds (distance) C4'-P energy: -39.023 bonds (distance) P-C4' energy: -15.653 flat angles C4'-P-C4' energy: -35.233 flat angles P-C4'-P energy: -28.188 tors. eta vs tors. theta energy: -45.993 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 84 Temperature: 1.000000 Total energy: -550.868357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.868357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.868357 (E_RNA) where: Base-Base interactions energy: -391.846 where: short stacking energy: -151.829 Base-Backbone interact. energy: 1.246 local terms energy: -160.268683 where: bonds (distance) C4'-P energy: -38.163 bonds (distance) P-C4' energy: -15.421 flat angles C4'-P-C4' energy: -34.222 flat angles P-C4'-P energy: -28.020 tors. eta vs tors. theta energy: -44.443 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 84 Temperature: 1.050000 Total energy: -563.062408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.062408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.062408 (E_RNA) where: Base-Base interactions energy: -404.660 where: short stacking energy: -148.677 Base-Backbone interact. energy: 1.477 local terms energy: -159.879034 where: bonds (distance) C4'-P energy: -39.305 bonds (distance) P-C4' energy: -15.181 flat angles C4'-P-C4' energy: -35.162 flat angles P-C4'-P energy: -27.557 tors. eta vs tors. theta energy: -42.673 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 84 Temperature: 1.100000 Total energy: -555.938576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.938576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.938576 (E_RNA) where: Base-Base interactions energy: -398.048 where: short stacking energy: -155.878 Base-Backbone interact. energy: 1.456 local terms energy: -159.347028 where: bonds (distance) C4'-P energy: -38.170 bonds (distance) P-C4' energy: -14.737 flat angles C4'-P-C4' energy: -35.074 flat angles P-C4'-P energy: -27.637 tors. eta vs tors. theta energy: -43.730 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 84 Temperature: 1.150000 Total energy: -545.959937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.959937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.959937 (E_RNA) where: Base-Base interactions energy: -389.539 where: short stacking energy: -149.538 Base-Backbone interact. energy: 1.439 local terms energy: -157.859535 where: bonds (distance) C4'-P energy: -36.858 bonds (distance) P-C4' energy: -15.389 flat angles C4'-P-C4' energy: -35.965 flat angles P-C4'-P energy: -28.742 tors. eta vs tors. theta energy: -40.905 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 84 Temperature: 1.200000 Total energy: -548.721347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.721347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.721347 (E_RNA) where: Base-Base interactions energy: -390.840 where: short stacking energy: -152.273 Base-Backbone interact. energy: 0.297 local terms energy: -158.178923 where: bonds (distance) C4'-P energy: -39.661 bonds (distance) P-C4' energy: -14.902 flat angles C4'-P-C4' energy: -33.393 flat angles P-C4'-P energy: -26.900 tors. eta vs tors. theta energy: -43.322 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 84 Temperature: 1.250000 Total energy: -552.021948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.021948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.021948 (E_RNA) where: Base-Base interactions energy: -394.499 where: short stacking energy: -152.862 Base-Backbone interact. energy: 1.430 local terms energy: -158.952903 where: bonds (distance) C4'-P energy: -37.265 bonds (distance) P-C4' energy: -14.402 flat angles C4'-P-C4' energy: -35.065 flat angles P-C4'-P energy: -29.004 tors. eta vs tors. theta energy: -43.216 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 84 Temperature: 1.300000 Total energy: -532.949902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.949902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.949902 (E_RNA) where: Base-Base interactions energy: -376.865 where: short stacking energy: -143.378 Base-Backbone interact. energy: 1.456 local terms energy: -157.540402 where: bonds (distance) C4'-P energy: -39.281 bonds (distance) P-C4' energy: -13.955 flat angles C4'-P-C4' energy: -34.569 flat angles P-C4'-P energy: -28.543 tors. eta vs tors. theta energy: -41.193 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 84 Temperature: 1.350000 Total energy: -546.231303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.231303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.231303 (E_RNA) where: Base-Base interactions energy: -390.298 where: short stacking energy: -146.465 Base-Backbone interact. energy: 1.389 local terms energy: -157.321535 where: bonds (distance) C4'-P energy: -39.645 bonds (distance) P-C4' energy: -12.657 flat angles C4'-P-C4' energy: -34.601 flat angles P-C4'-P energy: -27.079 tors. eta vs tors. theta energy: -43.340 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 85 Temperature: 0.900000 Total energy: -560.112653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.112653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.112653 (E_RNA) where: Base-Base interactions energy: -401.432 where: short stacking energy: -155.878 Base-Backbone interact. energy: 1.451 local terms energy: -160.131778 where: bonds (distance) C4'-P energy: -38.225 bonds (distance) P-C4' energy: -15.650 flat angles C4'-P-C4' energy: -35.213 flat angles P-C4'-P energy: -28.339 tors. eta vs tors. theta energy: -42.704 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 85 Temperature: 0.950000 Total energy: -555.032562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.032562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.032562 (E_RNA) where: Base-Base interactions energy: -394.530 where: short stacking energy: -147.356 Base-Backbone interact. energy: 1.450 local terms energy: -161.952323 where: bonds (distance) C4'-P energy: -40.100 bonds (distance) P-C4' energy: -15.657 flat angles C4'-P-C4' energy: -35.971 flat angles P-C4'-P energy: -27.796 tors. eta vs tors. theta energy: -42.429 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 85 Temperature: 1.000000 Total energy: -559.390262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.390262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.390262 (E_RNA) where: Base-Base interactions energy: -401.069 where: short stacking energy: -155.302 Base-Backbone interact. energy: 0.546 local terms energy: -158.867123 where: bonds (distance) C4'-P energy: -37.016 bonds (distance) P-C4' energy: -15.396 flat angles C4'-P-C4' energy: -35.290 flat angles P-C4'-P energy: -27.702 tors. eta vs tors. theta energy: -43.464 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 85 Temperature: 1.050000 Total energy: -563.204225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.204225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.204225 (E_RNA) where: Base-Base interactions energy: -403.399 where: short stacking energy: -150.090 Base-Backbone interact. energy: 1.681 local terms energy: -161.485862 where: bonds (distance) C4'-P energy: -38.643 bonds (distance) P-C4' energy: -15.138 flat angles C4'-P-C4' energy: -34.328 flat angles P-C4'-P energy: -29.493 tors. eta vs tors. theta energy: -43.884 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 85 Temperature: 1.100000 Total energy: -545.624115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.624115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.624115 (E_RNA) where: Base-Base interactions energy: -388.820 where: short stacking energy: -144.519 Base-Backbone interact. energy: 1.413 local terms energy: -158.216963 where: bonds (distance) C4'-P energy: -38.411 bonds (distance) P-C4' energy: -15.181 flat angles C4'-P-C4' energy: -34.075 flat angles P-C4'-P energy: -28.368 tors. eta vs tors. theta energy: -42.181 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 85 Temperature: 1.150000 Total energy: -552.534530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.534530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.534530 (E_RNA) where: Base-Base interactions energy: -394.096 where: short stacking energy: -154.746 Base-Backbone interact. energy: 1.454 local terms energy: -159.892649 where: bonds (distance) C4'-P energy: -39.992 bonds (distance) P-C4' energy: -13.817 flat angles C4'-P-C4' energy: -35.256 flat angles P-C4'-P energy: -26.122 tors. eta vs tors. theta energy: -44.705 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 85 Temperature: 1.200000 Total energy: -546.804509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.804509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.804509 (E_RNA) where: Base-Base interactions energy: -390.075 where: short stacking energy: -150.209 Base-Backbone interact. energy: 1.329 local terms energy: -158.058812 where: bonds (distance) C4'-P energy: -37.443 bonds (distance) P-C4' energy: -14.706 flat angles C4'-P-C4' energy: -34.692 flat angles P-C4'-P energy: -28.395 tors. eta vs tors. theta energy: -42.823 Dist. restrs. and SS energy: 0.000 (S_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: 85 Temperature: 1.250000 Total energy: -543.659101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.659101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.659101 (E_RNA) where: Base-Base interactions energy: -388.549 where: short stacking energy: -147.876 Base-Backbone interact. energy: 1.307 local terms energy: -156.417581 where: bonds (distance) C4'-P energy: -39.521 bonds (distance) P-C4' energy: -14.709 flat angles C4'-P-C4' energy: -33.677 flat angles P-C4'-P energy: -29.715 tors. eta vs tors. theta energy: -38.796 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 85 Temperature: 1.300000 Total energy: -540.825033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.825033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.825033 (E_RNA) where: Base-Base interactions energy: -390.078 where: short stacking energy: -147.895 Base-Backbone interact. energy: 4.942 local terms energy: -155.689175 where: bonds (distance) C4'-P energy: -39.885 bonds (distance) P-C4' energy: -15.653 flat angles C4'-P-C4' energy: -30.231 flat angles P-C4'-P energy: -26.468 tors. eta vs tors. theta energy: -43.452 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 85 Temperature: 1.350000 Total energy: -540.722272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.722272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.722272 (E_RNA) where: Base-Base interactions energy: -386.739 where: short stacking energy: -139.787 Base-Backbone interact. energy: 1.241 local terms energy: -155.224487 where: bonds (distance) C4'-P energy: -37.240 bonds (distance) P-C4' energy: -14.868 flat angles C4'-P-C4' energy: -35.468 flat angles P-C4'-P energy: -25.754 tors. eta vs tors. theta energy: -41.894 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 86 Temperature: 0.900000 Total energy: -557.050774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.050774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.050774 (E_RNA) where: Base-Base interactions energy: -399.327 where: short stacking energy: -156.095 Base-Backbone interact. energy: 1.395 local terms energy: -159.119472 where: bonds (distance) C4'-P energy: -39.131 bonds (distance) P-C4' energy: -14.927 flat angles C4'-P-C4' energy: -35.586 flat angles P-C4'-P energy: -26.861 tors. eta vs tors. theta energy: -42.615 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 86 Temperature: 0.950000 Total energy: -560.151353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.151353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.151353 (E_RNA) where: Base-Base interactions energy: -400.303 where: short stacking energy: -155.429 Base-Backbone interact. energy: 0.386 local terms energy: -160.233648 where: bonds (distance) C4'-P energy: -39.128 bonds (distance) P-C4' energy: -13.958 flat angles C4'-P-C4' energy: -34.918 flat angles P-C4'-P energy: -29.322 tors. eta vs tors. theta energy: -42.907 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 86 Temperature: 1.000000 Total energy: -554.984503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.984503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.984503 (E_RNA) where: Base-Base interactions energy: -398.086 where: short stacking energy: -153.539 Base-Backbone interact. energy: 1.408 local terms energy: -158.306718 where: bonds (distance) C4'-P energy: -37.116 bonds (distance) P-C4' energy: -15.653 flat angles C4'-P-C4' energy: -35.044 flat angles P-C4'-P energy: -28.406 tors. eta vs tors. theta energy: -42.087 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 86 Temperature: 1.050000 Total energy: -557.154816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.154816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.154816 (E_RNA) where: Base-Base interactions energy: -402.959 where: short stacking energy: -153.518 Base-Backbone interact. energy: 1.055 local terms energy: -155.250568 where: bonds (distance) C4'-P energy: -36.329 bonds (distance) P-C4' energy: -14.730 flat angles C4'-P-C4' energy: -34.402 flat angles P-C4'-P energy: -28.359 tors. eta vs tors. theta energy: -41.430 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 86 Temperature: 1.100000 Total energy: -555.029087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.029087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.029087 (E_RNA) where: Base-Base interactions energy: -397.532 where: short stacking energy: -154.710 Base-Backbone interact. energy: 1.448 local terms energy: -158.945112 where: bonds (distance) C4'-P energy: -37.902 bonds (distance) P-C4' energy: -15.135 flat angles C4'-P-C4' energy: -35.588 flat angles P-C4'-P energy: -26.811 tors. eta vs tors. theta energy: -43.509 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 86 Temperature: 1.150000 Total energy: -551.806316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.806316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.806316 (E_RNA) where: Base-Base interactions energy: -394.564 where: short stacking energy: -152.035 Base-Backbone interact. energy: 1.392 local terms energy: -158.634654 where: bonds (distance) C4'-P energy: -38.916 bonds (distance) P-C4' energy: -14.498 flat angles C4'-P-C4' energy: -35.208 flat angles P-C4'-P energy: -28.913 tors. eta vs tors. theta energy: -41.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 86 Temperature: 1.200000 Total energy: -553.054150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.054150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.054150 (E_RNA) where: Base-Base interactions energy: -397.487 where: short stacking energy: -152.974 Base-Backbone interact. energy: 1.246 local terms energy: -156.813892 where: bonds (distance) C4'-P energy: -36.403 bonds (distance) P-C4' energy: -14.610 flat angles C4'-P-C4' energy: -34.178 flat angles P-C4'-P energy: -28.083 tors. eta vs tors. theta energy: -43.540 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 86 Temperature: 1.250000 Total energy: -552.063030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.063030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.063030 (E_RNA) where: Base-Base interactions energy: -394.541 where: short stacking energy: -153.699 Base-Backbone interact. energy: 0.749 local terms energy: -158.270404 where: bonds (distance) C4'-P energy: -36.661 bonds (distance) P-C4' energy: -15.163 flat angles C4'-P-C4' energy: -36.159 flat angles P-C4'-P energy: -25.579 tors. eta vs tors. theta energy: -44.709 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 86 Temperature: 1.300000 Total energy: -550.030196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.030196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.030196 (E_RNA) where: Base-Base interactions energy: -389.816 where: short stacking energy: -151.758 Base-Backbone interact. energy: 1.444 local terms energy: -161.658784 where: bonds (distance) C4'-P energy: -38.548 bonds (distance) P-C4' energy: -14.110 flat angles C4'-P-C4' energy: -35.923 flat angles P-C4'-P energy: -28.841 tors. eta vs tors. theta energy: -44.236 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 86 Temperature: 1.350000 Total energy: -541.829381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.829381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.829381 (E_RNA) where: Base-Base interactions energy: -388.723 where: short stacking energy: -145.769 Base-Backbone interact. energy: 1.448 local terms energy: -154.554216 where: bonds (distance) C4'-P energy: -36.076 bonds (distance) P-C4' energy: -12.747 flat angles C4'-P-C4' energy: -35.020 flat angles P-C4'-P energy: -28.222 tors. eta vs tors. theta energy: -42.489 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 87 Temperature: 0.900000 Total energy: -556.009500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.009500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.009500 (E_RNA) where: Base-Base interactions energy: -396.051 where: short stacking energy: -157.677 Base-Backbone interact. energy: 1.426 local terms energy: -161.383958 where: bonds (distance) C4'-P energy: -37.467 bonds (distance) P-C4' energy: -14.734 flat angles C4'-P-C4' energy: -35.149 flat angles P-C4'-P energy: -28.026 tors. eta vs tors. theta energy: -46.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 87 Temperature: 0.950000 Total energy: -559.581261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.581261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.581261 (E_RNA) where: Base-Base interactions energy: -400.542 where: short stacking energy: -149.468 Base-Backbone interact. energy: 1.364 local terms energy: -160.403886 where: bonds (distance) C4'-P energy: -39.637 bonds (distance) P-C4' energy: -15.163 flat angles C4'-P-C4' energy: -33.983 flat angles P-C4'-P energy: -29.235 tors. eta vs tors. theta energy: -42.386 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 87 Temperature: 1.000000 Total energy: -558.608416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.608416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.608416 (E_RNA) where: Base-Base interactions energy: -398.814 where: short stacking energy: -154.865 Base-Backbone interact. energy: 0.886 local terms energy: -160.680312 where: bonds (distance) C4'-P energy: -37.591 bonds (distance) P-C4' energy: -15.650 flat angles C4'-P-C4' energy: -35.864 flat angles P-C4'-P energy: -28.787 tors. eta vs tors. theta energy: -42.788 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 87 Temperature: 1.050000 Total energy: -557.177187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.177187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.177187 (E_RNA) where: Base-Base interactions energy: -398.360 where: short stacking energy: -154.182 Base-Backbone interact. energy: 1.456 local terms energy: -160.272994 where: bonds (distance) C4'-P energy: -38.250 bonds (distance) P-C4' energy: -14.963 flat angles C4'-P-C4' energy: -36.340 flat angles P-C4'-P energy: -26.697 tors. eta vs tors. theta energy: -44.023 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 87 Temperature: 1.100000 Total energy: -558.199124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.199124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.199124 (E_RNA) where: Base-Base interactions energy: -398.928 where: short stacking energy: -154.332 Base-Backbone interact. energy: 0.843 local terms energy: -160.114734 where: bonds (distance) C4'-P energy: -39.769 bonds (distance) P-C4' energy: -13.131 flat angles C4'-P-C4' energy: -35.361 flat angles P-C4'-P energy: -28.522 tors. eta vs tors. theta energy: -43.333 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 87 Temperature: 1.150000 Total energy: -551.871842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.871842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.871842 (E_RNA) where: Base-Base interactions energy: -392.487 where: short stacking energy: -154.164 Base-Backbone interact. energy: 1.163 local terms energy: -160.547107 where: bonds (distance) C4'-P energy: -38.543 bonds (distance) P-C4' energy: -15.188 flat angles C4'-P-C4' energy: -34.245 flat angles P-C4'-P energy: -28.620 tors. eta vs tors. theta energy: -43.951 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 87 Temperature: 1.200000 Total energy: -548.074885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.074885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.074885 (E_RNA) where: Base-Base interactions energy: -389.648 where: short stacking energy: -144.539 Base-Backbone interact. energy: 1.450 local terms energy: -159.876756 where: bonds (distance) C4'-P energy: -38.217 bonds (distance) P-C4' energy: -15.421 flat angles C4'-P-C4' energy: -35.186 flat angles P-C4'-P energy: -28.674 tors. eta vs tors. theta energy: -42.380 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 87 Temperature: 1.250000 Total energy: -541.747410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.747410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.747410 (E_RNA) where: Base-Base interactions energy: -387.378 where: short stacking energy: -143.490 Base-Backbone interact. energy: 1.456 local terms energy: -155.825909 where: bonds (distance) C4'-P energy: -37.732 bonds (distance) P-C4' energy: -14.286 flat angles C4'-P-C4' energy: -32.094 flat angles P-C4'-P energy: -27.824 tors. eta vs tors. theta energy: -43.889 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 87 Temperature: 1.300000 Total energy: -548.632224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.632224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.632224 (E_RNA) where: Base-Base interactions energy: -387.087 where: short stacking energy: -149.360 Base-Backbone interact. energy: 1.185 local terms energy: -162.730467 where: bonds (distance) C4'-P energy: -39.049 bonds (distance) P-C4' energy: -15.653 flat angles C4'-P-C4' energy: -33.522 flat angles P-C4'-P energy: -28.719 tors. eta vs tors. theta energy: -45.786 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 87 Temperature: 1.350000 Total energy: -542.562276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.562276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.562276 (E_RNA) where: Base-Base interactions energy: -383.292 where: short stacking energy: -142.688 Base-Backbone interact. energy: 0.243 local terms energy: -159.513767 where: bonds (distance) C4'-P energy: -39.992 bonds (distance) P-C4' energy: -14.927 flat angles C4'-P-C4' energy: -34.063 flat angles P-C4'-P energy: -27.317 tors. eta vs tors. theta energy: -43.215 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 88 Temperature: 0.900000 Total energy: -560.866001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.866001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.866001 (E_RNA) where: Base-Base interactions energy: -396.487 where: short stacking energy: -157.495 Base-Backbone interact. energy: 1.450 local terms energy: -165.829523 where: bonds (distance) C4'-P energy: -39.031 bonds (distance) P-C4' energy: -15.653 flat angles C4'-P-C4' energy: -36.501 flat angles P-C4'-P energy: -29.159 tors. eta vs tors. theta energy: -45.484 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 88 Temperature: 0.950000 Total energy: -553.812558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.812558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.812558 (E_RNA) where: Base-Base interactions energy: -390.843 where: short stacking energy: -156.963 Base-Backbone interact. energy: 1.421 local terms energy: -164.389994 where: bonds (distance) C4'-P energy: -39.521 bonds (distance) P-C4' energy: -15.184 flat angles C4'-P-C4' energy: -36.080 flat angles P-C4'-P energy: -29.326 tors. eta vs tors. theta energy: -44.279 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 88 Temperature: 1.000000 Total energy: -558.716147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.716147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.716147 (E_RNA) where: Base-Base interactions energy: -398.649 where: short stacking energy: -153.488 Base-Backbone interact. energy: 1.452 local terms energy: -161.519010 where: bonds (distance) C4'-P energy: -38.490 bonds (distance) P-C4' energy: -15.424 flat angles C4'-P-C4' energy: -35.742 flat angles P-C4'-P energy: -29.277 tors. eta vs tors. theta energy: -42.586 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 88 Temperature: 1.050000 Total energy: -550.273004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.273004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.273004 (E_RNA) where: Base-Base interactions energy: -391.563 where: short stacking energy: -148.311 Base-Backbone interact. energy: 1.422 local terms energy: -160.132276 where: bonds (distance) C4'-P energy: -39.583 bonds (distance) P-C4' energy: -15.424 flat angles C4'-P-C4' energy: -35.586 flat angles P-C4'-P energy: -28.500 tors. eta vs tors. theta energy: -41.039 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 88 Temperature: 1.100000 Total energy: -554.905173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.905173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.905173 (E_RNA) where: Base-Base interactions energy: -399.090 where: short stacking energy: -153.508 Base-Backbone interact. energy: 2.155 local terms energy: -157.970166 where: bonds (distance) C4'-P energy: -38.664 bonds (distance) P-C4' energy: -15.184 flat angles C4'-P-C4' energy: -32.897 flat angles P-C4'-P energy: -28.873 tors. eta vs tors. theta energy: -42.351 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 88 Temperature: 1.150000 Total energy: -547.561930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.561930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.561930 (E_RNA) where: Base-Base interactions energy: -392.942 where: short stacking energy: -149.319 Base-Backbone interact. energy: 1.442 local terms energy: -156.062905 where: bonds (distance) C4'-P energy: -39.521 bonds (distance) P-C4' energy: -15.399 flat angles C4'-P-C4' energy: -36.453 flat angles P-C4'-P energy: -24.985 tors. eta vs tors. theta energy: -39.705 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 88 Temperature: 1.200000 Total energy: -544.478454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.478454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.478454 (E_RNA) where: Base-Base interactions energy: -387.765 where: short stacking energy: -148.100 Base-Backbone interact. energy: 2.228 local terms energy: -158.941725 where: bonds (distance) C4'-P energy: -38.667 bonds (distance) P-C4' energy: -15.424 flat angles C4'-P-C4' energy: -32.873 flat angles P-C4'-P energy: -28.460 tors. eta vs tors. theta energy: -43.517 Dist. restrs. and SS energy: 0.000 (S_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: 88 Temperature: 1.250000 Total energy: -540.969059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.969059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.969059 (E_RNA) where: Base-Base interactions energy: -386.268 where: short stacking energy: -148.100 Base-Backbone interact. energy: 2.525 local terms energy: -157.225224 where: bonds (distance) C4'-P energy: -38.312 bonds (distance) P-C4' energy: -14.283 flat angles C4'-P-C4' energy: -36.200 flat angles P-C4'-P energy: -29.746 tors. eta vs tors. theta energy: -38.684 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 88 Temperature: 1.300000 Total energy: -543.302113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.302113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.302113 (E_RNA) where: Base-Base interactions energy: -385.414 where: short stacking energy: -145.338 Base-Backbone interact. energy: 1.454 local terms energy: -159.342204 where: bonds (distance) C4'-P energy: -39.227 bonds (distance) P-C4' energy: -14.473 flat angles C4'-P-C4' energy: -36.098 flat angles P-C4'-P energy: -26.375 tors. eta vs tors. theta energy: -43.170 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 88 Temperature: 1.350000 Total energy: -541.488204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.488204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.488204 (E_RNA) where: Base-Base interactions energy: -383.167 where: short stacking energy: -143.280 Base-Backbone interact. energy: 1.450 local terms energy: -159.771219 where: bonds (distance) C4'-P energy: -39.893 bonds (distance) P-C4' energy: -13.942 flat angles C4'-P-C4' energy: -33.759 flat angles P-C4'-P energy: -29.381 tors. eta vs tors. theta energy: -42.796 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 89 Temperature: 0.900000 Total energy: -557.329798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.329798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.329798 (E_RNA) where: Base-Base interactions energy: -393.136 where: short stacking energy: -153.735 Base-Backbone interact. energy: 1.454 local terms energy: -165.647628 where: bonds (distance) C4'-P energy: -40.108 bonds (distance) P-C4' energy: -15.131 flat angles C4'-P-C4' energy: -34.790 flat angles P-C4'-P energy: -28.985 tors. eta vs tors. theta energy: -46.634 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 89 Temperature: 0.950000 Total energy: -561.239565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.239565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.239565 (E_RNA) where: Base-Base interactions energy: -399.535 where: short stacking energy: -152.865 Base-Backbone interact. energy: 2.060 local terms energy: -163.763856 where: bonds (distance) C4'-P energy: -39.636 bonds (distance) P-C4' energy: -15.424 flat angles C4'-P-C4' energy: -36.347 flat angles P-C4'-P energy: -29.349 tors. eta vs tors. theta energy: -43.007 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 89 Temperature: 1.000000 Total energy: -559.856288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.856288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.856288 (E_RNA) where: Base-Base interactions energy: -397.843 where: short stacking energy: -155.637 Base-Backbone interact. energy: 0.457 local terms energy: -162.470243 where: bonds (distance) C4'-P energy: -38.589 bonds (distance) P-C4' energy: -15.650 flat angles C4'-P-C4' energy: -34.798 flat angles P-C4'-P energy: -29.704 tors. eta vs tors. theta energy: -43.729 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 89 Temperature: 1.050000 Total energy: -548.395943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.395943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.395943 (E_RNA) where: Base-Base interactions energy: -391.138 where: short stacking energy: -144.708 Base-Backbone interact. energy: 1.341 local terms energy: -158.598830 where: bonds (distance) C4'-P energy: -39.235 bonds (distance) P-C4' energy: -15.181 flat angles C4'-P-C4' energy: -35.546 flat angles P-C4'-P energy: -27.065 tors. eta vs tors. theta energy: -41.572 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 89 Temperature: 1.100000 Total energy: -552.265039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.265039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.265039 (E_RNA) where: Base-Base interactions energy: -396.240 where: short stacking energy: -146.422 Base-Backbone interact. energy: 0.922 local terms energy: -156.946707 where: bonds (distance) C4'-P energy: -39.343 bonds (distance) P-C4' energy: -15.653 flat angles C4'-P-C4' energy: -35.210 flat angles P-C4'-P energy: -25.976 tors. eta vs tors. theta energy: -40.765 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 89 Temperature: 1.150000 Total energy: -547.215106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.215106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.215106 (E_RNA) where: Base-Base interactions energy: -393.785 where: short stacking energy: -143.391 Base-Backbone interact. energy: 1.442 local terms energy: -154.872382 where: bonds (distance) C4'-P energy: -39.049 bonds (distance) P-C4' energy: -15.421 flat angles C4'-P-C4' energy: -35.580 flat angles P-C4'-P energy: -24.477 tors. eta vs tors. theta energy: -40.346 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 89 Temperature: 1.200000 Total energy: -546.862153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.862153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.862153 (E_RNA) where: Base-Base interactions energy: -387.896 where: short stacking energy: -150.844 Base-Backbone interact. energy: 1.673 local terms energy: -160.638194 where: bonds (distance) C4'-P energy: -37.583 bonds (distance) P-C4' energy: -15.191 flat angles C4'-P-C4' energy: -34.716 flat angles P-C4'-P energy: -28.955 tors. eta vs tors. theta energy: -44.193 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 89 Temperature: 1.250000 Total energy: -551.899844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.899844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.899844 (E_RNA) where: Base-Base interactions energy: -395.265 where: short stacking energy: -152.885 Base-Backbone interact. energy: 1.363 local terms energy: -157.998473 where: bonds (distance) C4'-P energy: -35.811 bonds (distance) P-C4' energy: -14.963 flat angles C4'-P-C4' energy: -35.292 flat angles P-C4'-P energy: -28.077 tors. eta vs tors. theta energy: -43.855 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 89 Temperature: 1.300000 Total energy: -548.365660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.365660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.365660 (E_RNA) where: Base-Base interactions energy: -387.820 where: short stacking energy: -152.194 Base-Backbone interact. energy: 1.456 local terms energy: -162.001649 where: bonds (distance) C4'-P energy: -39.752 bonds (distance) P-C4' energy: -14.215 flat angles C4'-P-C4' energy: -35.853 flat angles P-C4'-P energy: -26.764 tors. eta vs tors. theta energy: -45.418 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 89 Temperature: 1.350000 Total energy: -548.270909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.270909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.270909 (E_RNA) where: Base-Base interactions energy: -390.447 where: short stacking energy: -148.992 Base-Backbone interact. energy: 1.400 local terms energy: -159.224448 where: bonds (distance) C4'-P energy: -39.289 bonds (distance) P-C4' energy: -15.160 flat angles C4'-P-C4' energy: -36.112 flat angles P-C4'-P energy: -28.774 tors. eta vs tors. theta energy: -39.890 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 90 Temperature: 0.900000 Total energy: -562.155449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.155449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.155449 (E_RNA) where: Base-Base interactions energy: -399.036 where: short stacking energy: -154.726 Base-Backbone interact. energy: 1.454 local terms energy: -164.572556 where: bonds (distance) C4'-P energy: -39.806 bonds (distance) P-C4' energy: -15.188 flat angles C4'-P-C4' energy: -36.202 flat angles P-C4'-P energy: -29.486 tors. eta vs tors. theta energy: -43.891 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 90 Temperature: 0.950000 Total energy: -556.280438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.280438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.280438 (E_RNA) where: Base-Base interactions energy: -394.823 where: short stacking energy: -155.791 Base-Backbone interact. energy: 1.226 local terms energy: -162.683115 where: bonds (distance) C4'-P energy: -38.764 bonds (distance) P-C4' energy: -15.653 flat angles C4'-P-C4' energy: -36.382 flat angles P-C4'-P energy: -28.538 tors. eta vs tors. theta energy: -43.346 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 90 Temperature: 1.000000 Total energy: -559.104423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.104423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.104423 (E_RNA) where: Base-Base interactions energy: -401.512 where: short stacking energy: -151.648 Base-Backbone interact. energy: 1.058 local terms energy: -158.650472 where: bonds (distance) C4'-P energy: -38.208 bonds (distance) P-C4' energy: -14.096 flat angles C4'-P-C4' energy: -34.687 flat angles P-C4'-P energy: -28.650 tors. eta vs tors. theta energy: -43.010 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 90 Temperature: 1.050000 Total energy: -555.709500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.709500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.709500 (E_RNA) where: Base-Base interactions energy: -396.481 where: short stacking energy: -149.123 Base-Backbone interact. energy: 0.388 local terms energy: -159.616680 where: bonds (distance) C4'-P energy: -39.653 bonds (distance) P-C4' energy: -14.184 flat angles C4'-P-C4' energy: -33.477 flat angles P-C4'-P energy: -29.298 tors. eta vs tors. theta energy: -43.005 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 90 Temperature: 1.100000 Total energy: -557.578353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.578353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.578353 (E_RNA) where: Base-Base interactions energy: -395.654 where: short stacking energy: -154.029 Base-Backbone interact. energy: 0.591 local terms energy: -162.515701 where: bonds (distance) C4'-P energy: -38.796 bonds (distance) P-C4' energy: -15.163 flat angles C4'-P-C4' energy: -36.446 flat angles P-C4'-P energy: -28.539 tors. eta vs tors. theta energy: -43.572 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 90 Temperature: 1.150000 Total energy: -552.284206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.284206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.284206 (E_RNA) where: Base-Base interactions energy: -393.454 where: short stacking energy: -154.690 Base-Backbone interact. energy: 1.320 local terms energy: -160.150059 where: bonds (distance) C4'-P energy: -38.079 bonds (distance) P-C4' energy: -12.750 flat angles C4'-P-C4' energy: -34.291 flat angles P-C4'-P energy: -29.784 tors. eta vs tors. theta energy: -45.246 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 90 Temperature: 1.200000 Total energy: -550.284825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.284825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.284825 (E_RNA) where: Base-Base interactions energy: -393.337 where: short stacking energy: -150.722 Base-Backbone interact. energy: 1.448 local terms energy: -158.396462 where: bonds (distance) C4'-P energy: -38.490 bonds (distance) P-C4' energy: -14.635 flat angles C4'-P-C4' energy: -36.637 flat angles P-C4'-P energy: -25.666 tors. eta vs tors. theta energy: -42.969 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 90 Temperature: 1.250000 Total energy: -543.467246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.467246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.467246 (E_RNA) where: Base-Base interactions energy: -384.640 where: short stacking energy: -149.055 Base-Backbone interact. energy: 0.882 local terms energy: -159.709164 where: bonds (distance) C4'-P energy: -39.690 bonds (distance) P-C4' energy: -14.734 flat angles C4'-P-C4' energy: -36.485 flat angles P-C4'-P energy: -27.903 tors. eta vs tors. theta energy: -40.897 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 90 Temperature: 1.300000 Total energy: -542.336617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.336617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.336617 (E_RNA) where: Base-Base interactions energy: -386.855 where: short stacking energy: -147.607 Base-Backbone interact. energy: 1.998 local terms energy: -157.479920 where: bonds (distance) C4'-P energy: -38.667 bonds (distance) P-C4' energy: -14.963 flat angles C4'-P-C4' energy: -35.614 flat angles P-C4'-P energy: -29.342 tors. eta vs tors. theta energy: -38.893 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 90 Temperature: 1.350000 Total energy: -538.811600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.811600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.811600 (E_RNA) where: Base-Base interactions energy: -383.535 where: short stacking energy: -145.284 Base-Backbone interact. energy: 1.379 local terms energy: -156.655580 where: bonds (distance) C4'-P energy: -38.635 bonds (distance) P-C4' energy: -13.722 flat angles C4'-P-C4' energy: -35.505 flat angles P-C4'-P energy: -26.398 tors. eta vs tors. theta energy: -42.396 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 91 Temperature: 0.900000 Total energy: -560.451321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.451321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.451321 (E_RNA) where: Base-Base interactions energy: -403.357 where: short stacking energy: -150.876 Base-Backbone interact. energy: 0.841 local terms energy: -157.935311 where: bonds (distance) C4'-P energy: -38.449 bonds (distance) P-C4' energy: -14.973 flat angles C4'-P-C4' energy: -33.598 flat angles P-C4'-P energy: -29.707 tors. eta vs tors. theta energy: -41.209 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 91 Temperature: 0.950000 Total energy: -556.990447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.990447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.990447 (E_RNA) where: Base-Base interactions energy: -396.795 where: short stacking energy: -153.822 Base-Backbone interact. energy: 0.433 local terms energy: -160.628004 where: bonds (distance) C4'-P energy: -39.289 bonds (distance) P-C4' energy: -13.951 flat angles C4'-P-C4' energy: -36.217 flat angles P-C4'-P energy: -29.049 tors. eta vs tors. theta energy: -42.121 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 91 Temperature: 1.000000 Total energy: -557.427858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.427858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.427858 (E_RNA) where: Base-Base interactions energy: -397.718 where: short stacking energy: -156.070 Base-Backbone interact. energy: 1.874 local terms energy: -161.583781 where: bonds (distance) C4'-P energy: -38.109 bonds (distance) P-C4' energy: -15.424 flat angles C4'-P-C4' energy: -36.193 flat angles P-C4'-P energy: -28.336 tors. eta vs tors. theta energy: -43.523 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 91 Temperature: 1.050000 Total energy: -548.456200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.456200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.456200 (E_RNA) where: Base-Base interactions energy: -391.794 where: short stacking energy: -151.003 Base-Backbone interact. energy: 1.390 local terms energy: -158.052079 where: bonds (distance) C4'-P energy: -38.788 bonds (distance) P-C4' energy: -13.663 flat angles C4'-P-C4' energy: -35.454 flat angles P-C4'-P energy: -28.854 tors. eta vs tors. theta energy: -41.293 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 91 Temperature: 1.100000 Total energy: -552.528530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.528530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.528530 (E_RNA) where: Base-Base interactions energy: -395.077 where: short stacking energy: -153.031 Base-Backbone interact. energy: 1.360 local terms energy: -158.811707 where: bonds (distance) C4'-P energy: -38.817 bonds (distance) P-C4' energy: -15.421 flat angles C4'-P-C4' energy: -34.220 flat angles P-C4'-P energy: -25.862 tors. eta vs tors. theta energy: -44.492 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 91 Temperature: 1.150000 Total energy: -553.191789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.191789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.191789 (E_RNA) where: Base-Base interactions energy: -394.426 where: short stacking energy: -154.052 Base-Backbone interact. energy: 0.395 local terms energy: -159.160320 where: bonds (distance) C4'-P energy: -38.535 bonds (distance) P-C4' energy: -15.417 flat angles C4'-P-C4' energy: -35.174 flat angles P-C4'-P energy: -25.786 tors. eta vs tors. theta energy: -44.248 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 91 Temperature: 1.200000 Total energy: -549.059187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.059187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.059187 (E_RNA) where: Base-Base interactions energy: -391.585 where: short stacking energy: -151.028 Base-Backbone interact. energy: 1.390 local terms energy: -158.863937 where: bonds (distance) C4'-P energy: -39.653 bonds (distance) P-C4' energy: -15.181 flat angles C4'-P-C4' energy: -35.423 flat angles P-C4'-P energy: -27.546 tors. eta vs tors. theta energy: -41.061 Dist. restrs. and SS energy: 0.000 (S_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: 91 Temperature: 1.250000 Total energy: -545.802673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.802673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.802673 (E_RNA) where: Base-Base interactions energy: -388.624 where: short stacking energy: -146.934 Base-Backbone interact. energy: 0.300 local terms energy: -157.478460 where: bonds (distance) C4'-P energy: -37.824 bonds (distance) P-C4' energy: -14.691 flat angles C4'-P-C4' energy: -35.331 flat angles P-C4'-P energy: -29.024 tors. eta vs tors. theta energy: -40.609 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 91 Temperature: 1.300000 Total energy: -539.416433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.416433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.416433 (E_RNA) where: Base-Base interactions energy: -384.457 where: short stacking energy: -149.640 Base-Backbone interact. energy: 0.932 local terms energy: -155.892019 where: bonds (distance) C4'-P energy: -37.451 bonds (distance) P-C4' energy: -15.191 flat angles C4'-P-C4' energy: -31.692 flat angles P-C4'-P energy: -29.390 tors. eta vs tors. theta energy: -42.168 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 91 Temperature: 1.350000 Total energy: -543.581421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.581421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.581421 (E_RNA) where: Base-Base interactions energy: -397.230 where: short stacking energy: -144.369 Base-Backbone interact. energy: 1.355 local terms energy: -147.705996 where: bonds (distance) C4'-P energy: -37.314 bonds (distance) P-C4' energy: -12.616 flat angles C4'-P-C4' energy: -34.792 flat angles P-C4'-P energy: -22.276 tors. eta vs tors. theta energy: -40.708 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 92 Temperature: 0.900000 Total energy: -560.620497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.620497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.620497 (E_RNA) where: Base-Base interactions energy: -399.066 where: short stacking energy: -154.940 Base-Backbone interact. energy: 1.189 local terms energy: -162.743566 where: bonds (distance) C4'-P energy: -40.100 bonds (distance) P-C4' energy: -15.417 flat angles C4'-P-C4' energy: -35.736 flat angles P-C4'-P energy: -27.234 tors. eta vs tors. theta energy: -44.257 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 92 Temperature: 0.950000 Total energy: -562.807176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.807176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.807176 (E_RNA) where: Base-Base interactions energy: -402.176 where: short stacking energy: -155.193 Base-Backbone interact. energy: 1.464 local terms energy: -162.095112 where: bonds (distance) C4'-P energy: -38.486 bonds (distance) P-C4' energy: -14.871 flat angles C4'-P-C4' energy: -36.481 flat angles P-C4'-P energy: -28.806 tors. eta vs tors. theta energy: -43.451 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 92 Temperature: 1.000000 Total energy: -549.037909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.037909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.037909 (E_RNA) where: Base-Base interactions energy: -395.586 where: short stacking energy: -145.817 Base-Backbone interact. energy: 1.448 local terms energy: -154.899575 where: bonds (distance) C4'-P energy: -39.289 bonds (distance) P-C4' energy: -12.552 flat angles C4'-P-C4' energy: -34.943 flat angles P-C4'-P energy: -28.205 tors. eta vs tors. theta energy: -39.911 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 92 Temperature: 1.050000 Total energy: -551.039187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.039187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.039187 (E_RNA) where: Base-Base interactions energy: -392.645 where: short stacking energy: -150.708 Base-Backbone interact. energy: 1.448 local terms energy: -159.842807 where: bonds (distance) C4'-P energy: -39.715 bonds (distance) P-C4' energy: -14.268 flat angles C4'-P-C4' energy: -35.745 flat angles P-C4'-P energy: -28.968 tors. eta vs tors. theta energy: -41.146 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 92 Temperature: 1.100000 Total energy: -543.211197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.211197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.211197 (E_RNA) where: Base-Base interactions energy: -387.811 where: short stacking energy: -145.550 Base-Backbone interact. energy: 1.116 local terms energy: -156.516304 where: bonds (distance) C4'-P energy: -39.512 bonds (distance) P-C4' energy: -14.694 flat angles C4'-P-C4' energy: -32.372 flat angles P-C4'-P energy: -28.419 tors. eta vs tors. theta energy: -41.519 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 92 Temperature: 1.150000 Total energy: -549.878233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.878233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.878233 (E_RNA) where: Base-Base interactions energy: -395.847 where: short stacking energy: -150.195 Base-Backbone interact. energy: 1.282 local terms energy: -155.313051 where: bonds (distance) C4'-P energy: -37.202 bonds (distance) P-C4' energy: -14.927 flat angles C4'-P-C4' energy: -32.794 flat angles P-C4'-P energy: -29.613 tors. eta vs tors. theta energy: -40.778 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 92 Temperature: 1.200000 Total energy: -552.874370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.874370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.874370 (E_RNA) where: Base-Base interactions energy: -395.363 where: short stacking energy: -155.273 Base-Backbone interact. energy: 1.803 local terms energy: -159.314623 where: bonds (distance) C4'-P energy: -38.217 bonds (distance) P-C4' energy: -14.286 flat angles C4'-P-C4' energy: -36.574 flat angles P-C4'-P energy: -29.247 tors. eta vs tors. theta energy: -40.991 Dist. restrs. and SS energy: 0.000 (S_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: 92 Temperature: 1.250000 Total energy: -552.277510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.277510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.277510 (E_RNA) where: Base-Base interactions energy: -395.960 where: short stacking energy: -152.601 Base-Backbone interact. energy: 1.435 local terms energy: -157.752163 where: bonds (distance) C4'-P energy: -39.351 bonds (distance) P-C4' energy: -14.730 flat angles C4'-P-C4' energy: -35.864 flat angles P-C4'-P energy: -26.933 tors. eta vs tors. theta energy: -40.873 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 92 Temperature: 1.300000 Total energy: -546.652208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.652208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.652208 (E_RNA) where: Base-Base interactions energy: -390.087 where: short stacking energy: -151.051 Base-Backbone interact. energy: 0.304 local terms energy: -156.869240 where: bonds (distance) C4'-P energy: -38.837 bonds (distance) P-C4' energy: -11.430 flat angles C4'-P-C4' energy: -35.739 flat angles P-C4'-P energy: -29.139 tors. eta vs tors. theta energy: -41.724 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 92 Temperature: 1.350000 Total energy: -545.338819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.338819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.338819 (E_RNA) where: Base-Base interactions energy: -387.129 where: short stacking energy: -151.361 Base-Backbone interact. energy: 1.455 local terms energy: -159.664700 where: bonds (distance) C4'-P energy: -38.667 bonds (distance) P-C4' energy: -15.188 flat angles C4'-P-C4' energy: -33.487 flat angles P-C4'-P energy: -28.081 tors. eta vs tors. theta energy: -44.242 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 93 Temperature: 0.900000 Total energy: -560.857365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.857365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.857365 (E_RNA) where: Base-Base interactions energy: -398.762 where: short stacking energy: -156.226 Base-Backbone interact. energy: 1.435 local terms energy: -163.529977 where: bonds (distance) C4'-P energy: -39.885 bonds (distance) P-C4' energy: -14.930 flat angles C4'-P-C4' energy: -35.604 flat angles P-C4'-P energy: -30.065 tors. eta vs tors. theta energy: -43.046 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 93 Temperature: 0.950000 Total energy: -568.906218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.906218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.906218 (E_RNA) where: Base-Base interactions energy: -410.598 where: short stacking energy: -151.188 Base-Backbone interact. energy: 1.824 local terms energy: -160.132023 where: bonds (distance) C4'-P energy: -39.397 bonds (distance) P-C4' energy: -14.709 flat angles C4'-P-C4' energy: -35.036 flat angles P-C4'-P energy: -29.146 tors. eta vs tors. theta energy: -41.845 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 93 Temperature: 1.000000 Total energy: -558.702459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.702459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.702459 (E_RNA) where: Base-Base interactions energy: -397.927 where: short stacking energy: -155.003 Base-Backbone interact. energy: 1.879 local terms energy: -162.654558 where: bonds (distance) C4'-P energy: -39.247 bonds (distance) P-C4' energy: -15.650 flat angles C4'-P-C4' energy: -35.374 flat angles P-C4'-P energy: -29.476 tors. eta vs tors. theta energy: -42.908 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 93 Temperature: 1.050000 Total energy: -548.448477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.448477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.448477 (E_RNA) where: Base-Base interactions energy: -390.334 where: short stacking energy: -148.927 Base-Backbone interact. energy: 1.457 local terms energy: -159.571903 where: bonds (distance) C4'-P energy: -39.359 bonds (distance) P-C4' energy: -14.346 flat angles C4'-P-C4' energy: -36.122 flat angles P-C4'-P energy: -27.212 tors. eta vs tors. theta energy: -42.532 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 93 Temperature: 1.100000 Total energy: -551.037430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.037430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.037430 (E_RNA) where: Base-Base interactions energy: -391.854 where: short stacking energy: -151.342 Base-Backbone interact. energy: 1.428 local terms energy: -160.611856 where: bonds (distance) C4'-P energy: -39.397 bonds (distance) P-C4' energy: -14.730 flat angles C4'-P-C4' energy: -35.361 flat angles P-C4'-P energy: -25.892 tors. eta vs tors. theta energy: -45.232 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 93 Temperature: 1.150000 Total energy: -550.203040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.203040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.203040 (E_RNA) where: Base-Base interactions energy: -390.000 where: short stacking energy: -147.828 Base-Backbone interact. energy: 1.440 local terms energy: -161.642814 where: bonds (distance) C4'-P energy: -38.783 bonds (distance) P-C4' energy: -15.417 flat angles C4'-P-C4' energy: -34.940 flat angles P-C4'-P energy: -28.796 tors. eta vs tors. theta energy: -43.706 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 93 Temperature: 1.200000 Total energy: -550.285182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.285182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.285182 (E_RNA) where: Base-Base interactions energy: -392.290 where: short stacking energy: -148.060 Base-Backbone interact. energy: 1.356 local terms energy: -159.351489 where: bonds (distance) C4'-P energy: -38.366 bonds (distance) P-C4' energy: -14.715 flat angles C4'-P-C4' energy: -35.373 flat angles P-C4'-P energy: -27.543 tors. eta vs tors. theta energy: -43.355 Dist. restrs. and SS energy: 0.000 (S_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: 93 Temperature: 1.250000 Total energy: -540.191780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.191780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.191780 (E_RNA) where: Base-Base interactions energy: -386.867 where: short stacking energy: -145.653 Base-Backbone interact. energy: 1.454 local terms energy: -154.778944 where: bonds (distance) C4'-P energy: -38.845 bonds (distance) P-C4' energy: -12.687 flat angles C4'-P-C4' energy: -35.012 flat angles P-C4'-P energy: -26.530 tors. eta vs tors. theta energy: -41.705 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 93 Temperature: 1.300000 Total energy: -547.175028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.175028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.175028 (E_RNA) where: Base-Base interactions energy: -391.907 where: short stacking energy: -153.493 Base-Backbone interact. energy: 3.094 local terms energy: -158.362303 where: bonds (distance) C4'-P energy: -38.880 bonds (distance) P-C4' energy: -14.085 flat angles C4'-P-C4' energy: -34.384 flat angles P-C4'-P energy: -28.024 tors. eta vs tors. theta energy: -42.989 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 93 Temperature: 1.350000 Total energy: -543.199025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.199025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.199025 (E_RNA) where: Base-Base interactions energy: -385.249 where: short stacking energy: -144.497 Base-Backbone interact. energy: 0.224 local terms energy: -158.173902 where: bonds (distance) C4'-P energy: -38.163 bonds (distance) P-C4' energy: -15.160 flat angles C4'-P-C4' energy: -35.571 flat angles P-C4'-P energy: -29.188 tors. eta vs tors. theta energy: -40.092 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 94 Temperature: 0.900000 Total energy: -566.929845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.929845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.929845 (E_RNA) where: Base-Base interactions energy: -411.427 where: short stacking energy: -153.375 Base-Backbone interact. energy: 2.460 local terms energy: -157.963027 where: bonds (distance) C4'-P energy: -38.746 bonds (distance) P-C4' energy: -15.138 flat angles C4'-P-C4' energy: -34.099 flat angles P-C4'-P energy: -27.927 tors. eta vs tors. theta energy: -42.053 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 94 Temperature: 0.950000 Total energy: -560.010869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.010869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.010869 (E_RNA) where: Base-Base interactions energy: -398.871 where: short stacking energy: -153.630 Base-Backbone interact. energy: 1.443 local terms energy: -162.583079 where: bonds (distance) C4'-P energy: -38.995 bonds (distance) P-C4' energy: -14.737 flat angles C4'-P-C4' energy: -36.218 flat angles P-C4'-P energy: -29.633 tors. eta vs tors. theta energy: -43.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 94 Temperature: 1.000000 Total energy: -557.352969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.352969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.352969 (E_RNA) where: Base-Base interactions energy: -399.274 where: short stacking energy: -153.496 Base-Backbone interact. energy: 1.451 local terms energy: -159.530117 where: bonds (distance) C4'-P energy: -39.397 bonds (distance) P-C4' energy: -14.716 flat angles C4'-P-C4' energy: -36.061 flat angles P-C4'-P energy: -26.106 tors. eta vs tors. theta energy: -43.251 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 94 Temperature: 1.050000 Total energy: -546.095644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.095644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.095644 (E_RNA) where: Base-Base interactions energy: -388.058 where: short stacking energy: -152.151 Base-Backbone interact. energy: 1.432 local terms energy: -159.469548 where: bonds (distance) C4'-P energy: -38.702 bonds (distance) P-C4' energy: -13.102 flat angles C4'-P-C4' energy: -35.198 flat angles P-C4'-P energy: -27.971 tors. eta vs tors. theta energy: -44.498 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 94 Temperature: 1.100000 Total energy: -554.600339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.600339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.600339 (E_RNA) where: Base-Base interactions energy: -395.595 where: short stacking energy: -152.423 Base-Backbone interact. energy: 1.414 local terms energy: -160.419432 where: bonds (distance) C4'-P energy: -39.335 bonds (distance) P-C4' energy: -13.881 flat angles C4'-P-C4' energy: -35.867 flat angles P-C4'-P energy: -29.209 tors. eta vs tors. theta energy: -42.128 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 94 Temperature: 1.150000 Total energy: -553.270754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.270754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.270754 (E_RNA) where: Base-Base interactions energy: -400.272 where: short stacking energy: -150.681 Base-Backbone interact. energy: 1.029 local terms energy: -154.028216 where: bonds (distance) C4'-P energy: -39.707 bonds (distance) P-C4' energy: -14.384 flat angles C4'-P-C4' energy: -32.678 flat angles P-C4'-P energy: -29.005 tors. eta vs tors. theta energy: -38.255 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 94 Temperature: 1.200000 Total energy: -555.436818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.436818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.436818 (E_RNA) where: Base-Base interactions energy: -396.861 where: short stacking energy: -152.226 Base-Backbone interact. energy: 1.454 local terms energy: -160.029716 where: bonds (distance) C4'-P energy: -39.131 bonds (distance) P-C4' energy: -14.007 flat angles C4'-P-C4' energy: -35.637 flat angles P-C4'-P energy: -28.793 tors. eta vs tors. theta energy: -42.462 Dist. restrs. and SS energy: 0.000 (S_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: 94 Temperature: 1.250000 Total energy: -551.323353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.323353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.323353 (E_RNA) where: Base-Base interactions energy: -393.344 where: short stacking energy: -157.614 Base-Backbone interact. energy: 1.221 local terms energy: -159.200401 where: bonds (distance) C4'-P energy: -36.883 bonds (distance) P-C4' energy: -13.666 flat angles C4'-P-C4' energy: -35.988 flat angles P-C4'-P energy: -26.100 tors. eta vs tors. theta energy: -46.563 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 94 Temperature: 1.300000 Total energy: -544.970229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.970229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.970229 (E_RNA) where: Base-Base interactions energy: -388.237 where: short stacking energy: -145.783 Base-Backbone interact. energy: 1.426 local terms energy: -158.159409 where: bonds (distance) C4'-P energy: -39.467 bonds (distance) P-C4' energy: -14.638 flat angles C4'-P-C4' energy: -36.080 flat angles P-C4'-P energy: -25.752 tors. eta vs tors. theta energy: -42.222 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 94 Temperature: 1.350000 Total energy: -541.212433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.212433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.212433 (E_RNA) where: Base-Base interactions energy: -391.931 where: short stacking energy: -145.530 Base-Backbone interact. energy: 0.267 local terms energy: -149.548592 where: bonds (distance) C4'-P energy: -35.633 bonds (distance) P-C4' energy: -11.564 flat angles C4'-P-C4' energy: -34.457 flat angles P-C4'-P energy: -27.177 tors. eta vs tors. theta energy: -40.718 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 95 Temperature: 0.900000 Total energy: -564.248269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.248269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.248269 (E_RNA) where: Base-Base interactions energy: -406.623 where: short stacking energy: -148.744 Base-Backbone interact. energy: 0.878 local terms energy: -158.503259 where: bonds (distance) C4'-P energy: -39.119 bonds (distance) P-C4' energy: -14.952 flat angles C4'-P-C4' energy: -35.077 flat angles P-C4'-P energy: -26.876 tors. eta vs tors. theta energy: -42.479 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 95 Temperature: 0.950000 Total energy: -557.051878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.051878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.051878 (E_RNA) where: Base-Base interactions energy: -394.490 where: short stacking energy: -152.987 Base-Backbone interact. energy: 1.444 local terms energy: -164.006566 where: bonds (distance) C4'-P energy: -39.574 bonds (distance) P-C4' energy: -15.650 flat angles C4'-P-C4' energy: -36.304 flat angles P-C4'-P energy: -27.855 tors. eta vs tors. theta energy: -44.623 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 95 Temperature: 1.000000 Total energy: -553.202798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.202798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.202798 (E_RNA) where: Base-Base interactions energy: -399.572 where: short stacking energy: -148.537 Base-Backbone interact. energy: 2.561 local terms energy: -156.191679 where: bonds (distance) C4'-P energy: -35.199 bonds (distance) P-C4' energy: -14.737 flat angles C4'-P-C4' energy: -35.793 flat angles P-C4'-P energy: -29.639 tors. eta vs tors. theta energy: -40.824 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 95 Temperature: 1.050000 Total energy: -546.339739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.339739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.339739 (E_RNA) where: Base-Base interactions energy: -388.393 where: short stacking energy: -151.619 Base-Backbone interact. energy: 0.518 local terms energy: -158.464551 where: bonds (distance) C4'-P energy: -40.001 bonds (distance) P-C4' energy: -14.875 flat angles C4'-P-C4' energy: -34.934 flat angles P-C4'-P energy: -28.201 tors. eta vs tors. theta energy: -40.455 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 95 Temperature: 1.100000 Total energy: -549.483944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.483944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.483944 (E_RNA) where: Base-Base interactions energy: -394.856 where: short stacking energy: -145.536 Base-Backbone interact. energy: 1.451 local terms energy: -156.079240 where: bonds (distance) C4'-P energy: -39.227 bonds (distance) P-C4' energy: -14.734 flat angles C4'-P-C4' energy: -35.475 flat angles P-C4'-P energy: -25.788 tors. eta vs tors. theta energy: -40.855 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 95 Temperature: 1.150000 Total energy: -548.598270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.598270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.598270 (E_RNA) where: Base-Base interactions energy: -391.931 where: short stacking energy: -150.031 Base-Backbone interact. energy: 1.429 local terms energy: -158.095844 where: bonds (distance) C4'-P energy: -39.690 bonds (distance) P-C4' energy: -14.737 flat angles C4'-P-C4' energy: -33.742 flat angles P-C4'-P energy: -27.543 tors. eta vs tors. theta energy: -42.383 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 95 Temperature: 1.200000 Total energy: -544.234248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.234248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.234248 (E_RNA) where: Base-Base interactions energy: -387.145 where: short stacking energy: -149.753 Base-Backbone interact. energy: 1.452 local terms energy: -158.542023 where: bonds (distance) C4'-P energy: -38.730 bonds (distance) P-C4' energy: -14.350 flat angles C4'-P-C4' energy: -32.742 flat angles P-C4'-P energy: -27.912 tors. eta vs tors. theta energy: -44.808 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 95 Temperature: 1.250000 Total energy: -540.627060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.627060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.627060 (E_RNA) where: Base-Base interactions energy: -387.068 where: short stacking energy: -143.381 Base-Backbone interact. energy: 1.454 local terms energy: -155.013050 where: bonds (distance) C4'-P energy: -37.931 bonds (distance) P-C4' energy: -15.160 flat angles C4'-P-C4' energy: -33.611 flat angles P-C4'-P energy: -29.818 tors. eta vs tors. theta energy: -38.493 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 95 Temperature: 1.300000 Total energy: -542.405819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.405819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.405819 (E_RNA) where: Base-Base interactions energy: -384.997 where: short stacking energy: -140.845 Base-Backbone interact. energy: 0.145 local terms energy: -157.554562 where: bonds (distance) C4'-P energy: -39.041 bonds (distance) P-C4' energy: -14.730 flat angles C4'-P-C4' energy: -35.644 flat angles P-C4'-P energy: -27.070 tors. eta vs tors. theta energy: -41.070 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 95 Temperature: 1.350000 Total energy: -540.068361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.068361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.068361 (E_RNA) where: Base-Base interactions energy: -384.241 where: short stacking energy: -144.261 Base-Backbone interact. energy: 1.297 local terms energy: -157.124373 where: bonds (distance) C4'-P energy: -37.447 bonds (distance) P-C4' energy: -14.240 flat angles C4'-P-C4' energy: -35.933 flat angles P-C4'-P energy: -29.393 tors. eta vs tors. theta energy: -40.111 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 96 Temperature: 0.900000 Total energy: -558.571479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.571479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.571479 (E_RNA) where: Base-Base interactions energy: -394.881 where: short stacking energy: -154.748 Base-Backbone interact. energy: 2.991 local terms energy: -166.681512 where: bonds (distance) C4'-P energy: -39.885 bonds (distance) P-C4' energy: -15.414 flat angles C4'-P-C4' energy: -36.592 flat angles P-C4'-P energy: -28.185 tors. eta vs tors. theta energy: -46.606 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 96 Temperature: 0.950000 Total energy: -570.888000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.888000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.888000 (E_RNA) where: Base-Base interactions energy: -416.685 where: short stacking energy: -152.951 Base-Backbone interact. energy: 1.848 local terms energy: -156.050809 where: bonds (distance) C4'-P energy: -38.312 bonds (distance) P-C4' energy: -15.417 flat angles C4'-P-C4' energy: -31.469 flat angles P-C4'-P energy: -28.615 tors. eta vs tors. theta energy: -42.237 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 96 Temperature: 1.000000 Total energy: -547.659731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.659731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.659731 (E_RNA) where: Base-Base interactions energy: -391.962 where: short stacking energy: -151.355 Base-Backbone interact. energy: 1.455 local terms energy: -157.152774 where: bonds (distance) C4'-P energy: -38.055 bonds (distance) P-C4' energy: -15.392 flat angles C4'-P-C4' energy: -32.414 flat angles P-C4'-P energy: -28.227 tors. eta vs tors. theta energy: -43.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 96 Temperature: 1.050000 Total energy: -545.047451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.047451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.047451 (E_RNA) where: Base-Base interactions energy: -389.392 where: short stacking energy: -146.852 Base-Backbone interact. energy: 1.349 local terms energy: -157.004181 where: bonds (distance) C4'-P energy: -38.635 bonds (distance) P-C4' energy: -14.673 flat angles C4'-P-C4' energy: -34.546 flat angles P-C4'-P energy: -28.116 tors. eta vs tors. theta energy: -41.035 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 96 Temperature: 1.100000 Total energy: -549.314083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.314083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.314083 (E_RNA) where: Base-Base interactions energy: -394.918 where: short stacking energy: -149.121 Base-Backbone interact. energy: 1.059 local terms energy: -155.454387 where: bonds (distance) C4'-P energy: -39.583 bonds (distance) P-C4' energy: -12.069 flat angles C4'-P-C4' energy: -33.297 flat angles P-C4'-P energy: -27.818 tors. eta vs tors. theta energy: -42.688 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 96 Temperature: 1.150000 Total energy: -554.002500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.002500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.002500 (E_RNA) where: Base-Base interactions energy: -396.295 where: short stacking energy: -153.523 Base-Backbone interact. energy: 1.455 local terms energy: -159.162385 where: bonds (distance) C4'-P energy: -39.165 bonds (distance) P-C4' energy: -13.709 flat angles C4'-P-C4' energy: -34.131 flat angles P-C4'-P energy: -27.714 tors. eta vs tors. theta energy: -44.443 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 96 Temperature: 1.200000 Total energy: -549.890990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.890990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.890990 (E_RNA) where: Base-Base interactions energy: -390.400 where: short stacking energy: -150.531 Base-Backbone interact. energy: 1.316 local terms energy: -160.806609 where: bonds (distance) C4'-P energy: -38.891 bonds (distance) P-C4' energy: -13.399 flat angles C4'-P-C4' energy: -36.075 flat angles P-C4'-P energy: -28.082 tors. eta vs tors. theta energy: -44.360 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 96 Temperature: 1.250000 Total energy: -545.493240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.493240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.493240 (E_RNA) where: Base-Base interactions energy: -389.277 where: short stacking energy: -144.826 Base-Backbone interact. energy: 0.831 local terms energy: -157.047071 where: bonds (distance) C4'-P energy: -39.367 bonds (distance) P-C4' energy: -13.255 flat angles C4'-P-C4' energy: -34.532 flat angles P-C4'-P energy: -29.838 tors. eta vs tors. theta energy: -40.054 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 96 Temperature: 1.300000 Total energy: -540.345521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.345521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.345521 (E_RNA) where: Base-Base interactions energy: -382.600 where: short stacking energy: -143.378 Base-Backbone interact. energy: 1.272 local terms energy: -159.017434 where: bonds (distance) C4'-P energy: -39.023 bonds (distance) P-C4' energy: -15.417 flat angles C4'-P-C4' energy: -36.022 flat angles P-C4'-P energy: -27.177 tors. eta vs tors. theta energy: -41.378 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 96 Temperature: 1.350000 Total energy: -544.191257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.191257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.191257 (E_RNA) where: Base-Base interactions energy: -387.705 where: short stacking energy: -149.597 Base-Backbone interact. energy: 1.448 local terms energy: -157.934385 where: bonds (distance) C4'-P energy: -39.760 bonds (distance) P-C4' energy: -14.970 flat angles C4'-P-C4' energy: -34.914 flat angles P-C4'-P energy: -25.531 tors. eta vs tors. theta energy: -42.759 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 97 Temperature: 0.900000 Total energy: -557.409531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.409531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.409531 (E_RNA) where: Base-Base interactions energy: -394.814 where: short stacking energy: -152.212 Base-Backbone interact. energy: 1.455 local terms energy: -164.050336 where: bonds (distance) C4'-P energy: -39.815 bonds (distance) P-C4' energy: -15.657 flat angles C4'-P-C4' energy: -34.798 flat angles P-C4'-P energy: -30.009 tors. eta vs tors. theta energy: -43.772 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 97 Temperature: 0.950000 Total energy: -566.066347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.066347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.066347 (E_RNA) where: Base-Base interactions energy: -408.164 where: short stacking energy: -148.062 Base-Backbone interact. energy: 1.343 local terms energy: -159.246186 where: bonds (distance) C4'-P energy: -38.212 bonds (distance) P-C4' energy: -14.970 flat angles C4'-P-C4' energy: -35.723 flat angles P-C4'-P energy: -27.907 tors. eta vs tors. theta energy: -42.435 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 97 Temperature: 1.000000 Total energy: -555.945884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.945884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.945884 (E_RNA) where: Base-Base interactions energy: -391.457 where: short stacking energy: -155.458 Base-Backbone interact. energy: 1.452 local terms energy: -165.940796 where: bonds (distance) C4'-P energy: -39.529 bonds (distance) P-C4' energy: -14.504 flat angles C4'-P-C4' energy: -37.040 flat angles P-C4'-P energy: -28.539 tors. eta vs tors. theta energy: -46.328 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 97 Temperature: 1.050000 Total energy: -545.159987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.159987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.159987 (E_RNA) where: Base-Base interactions energy: -386.852 where: short stacking energy: -151.220 Base-Backbone interact. energy: 1.380 local terms energy: -159.687730 where: bonds (distance) C4'-P energy: -38.659 bonds (distance) P-C4' energy: -15.650 flat angles C4'-P-C4' energy: -34.210 flat angles P-C4'-P energy: -28.789 tors. eta vs tors. theta energy: -42.380 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 97 Temperature: 1.100000 Total energy: -556.789177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.789177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.789177 (E_RNA) where: Base-Base interactions energy: -397.039 where: short stacking energy: -152.717 Base-Backbone interact. energy: 1.372 local terms energy: -161.122107 where: bonds (distance) C4'-P energy: -38.506 bonds (distance) P-C4' energy: -15.653 flat angles C4'-P-C4' energy: -36.362 flat angles P-C4'-P energy: -26.815 tors. eta vs tors. theta energy: -43.786 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 97 Temperature: 1.150000 Total energy: -554.165103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.165103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.165103 (E_RNA) where: Base-Base interactions energy: -398.446 where: short stacking energy: -146.754 Base-Backbone interact. energy: 1.120 local terms energy: -156.838875 where: bonds (distance) C4'-P energy: -37.753 bonds (distance) P-C4' energy: -14.967 flat angles C4'-P-C4' energy: -35.382 flat angles P-C4'-P energy: -27.687 tors. eta vs tors. theta energy: -41.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 97 Temperature: 1.200000 Total energy: -550.120225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.120225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.120225 (E_RNA) where: Base-Base interactions energy: -395.493 where: short stacking energy: -153.513 Base-Backbone interact. energy: 0.996 local terms energy: -155.624070 where: bonds (distance) C4'-P energy: -37.426 bonds (distance) P-C4' energy: -14.085 flat angles C4'-P-C4' energy: -36.813 flat angles P-C4'-P energy: -25.735 tors. eta vs tors. theta energy: -41.565 Dist. restrs. and SS energy: 0.000 (S_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: 97 Temperature: 1.250000 Total energy: -550.546616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.546616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.546616 (E_RNA) where: Base-Base interactions energy: -393.790 where: short stacking energy: -151.431 Base-Backbone interact. energy: 1.435 local terms energy: -158.191594 where: bonds (distance) C4'-P energy: -39.699 bonds (distance) P-C4' energy: -10.102 flat angles C4'-P-C4' energy: -36.311 flat angles P-C4'-P energy: -26.516 tors. eta vs tors. theta energy: -45.565 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 97 Temperature: 1.300000 Total energy: -539.711481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.711481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.711481 (E_RNA) where: Base-Base interactions energy: -387.802 where: short stacking energy: -150.812 Base-Backbone interact. energy: 1.367 local terms energy: -153.276019 where: bonds (distance) C4'-P energy: -36.378 bonds (distance) P-C4' energy: -14.734 flat angles C4'-P-C4' energy: -35.356 flat angles P-C4'-P energy: -28.744 tors. eta vs tors. theta energy: -38.063 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 97 Temperature: 1.350000 Total energy: -539.551050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.551050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.551050 (E_RNA) where: Base-Base interactions energy: -384.200 where: short stacking energy: -146.889 Base-Backbone interact. energy: 1.419 local terms energy: -156.769710 where: bonds (distance) C4'-P energy: -39.119 bonds (distance) P-C4' energy: -14.948 flat angles C4'-P-C4' energy: -33.832 flat angles P-C4'-P energy: -26.266 tors. eta vs tors. theta energy: -42.604 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 98 Temperature: 0.900000 Total energy: -564.638133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.638133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.638133 (E_RNA) where: Base-Base interactions energy: -405.085 where: short stacking energy: -147.738 Base-Backbone interact. energy: 1.405 local terms energy: -160.958580 where: bonds (distance) C4'-P energy: -39.219 bonds (distance) P-C4' energy: -13.595 flat angles C4'-P-C4' energy: -36.274 flat angles P-C4'-P energy: -28.464 tors. eta vs tors. theta energy: -43.406 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 98 Temperature: 0.950000 Total energy: -560.464760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.464760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.464760 (E_RNA) where: Base-Base interactions energy: -401.172 where: short stacking energy: -153.454 Base-Backbone interact. energy: 1.610 local terms energy: -160.902745 where: bonds (distance) C4'-P energy: -39.637 bonds (distance) P-C4' energy: -14.712 flat angles C4'-P-C4' energy: -36.240 flat angles P-C4'-P energy: -25.834 tors. eta vs tors. theta energy: -44.481 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 98 Temperature: 1.000000 Total energy: -558.927770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.927770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.927770 (E_RNA) where: Base-Base interactions energy: -401.294 where: short stacking energy: -153.769 Base-Backbone interact. energy: 1.427 local terms energy: -159.060288 where: bonds (distance) C4'-P energy: -37.984 bonds (distance) P-C4' energy: -14.641 flat angles C4'-P-C4' energy: -34.980 flat angles P-C4'-P energy: -27.904 tors. eta vs tors. theta energy: -43.551 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 98 Temperature: 1.050000 Total energy: -558.983244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.983244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.983244 (E_RNA) where: Base-Base interactions energy: -400.182 where: short stacking energy: -154.701 Base-Backbone interact. energy: 1.451 local terms energy: -160.252028 where: bonds (distance) C4'-P energy: -38.511 bonds (distance) P-C4' energy: -14.451 flat angles C4'-P-C4' energy: -35.834 flat angles P-C4'-P energy: -28.974 tors. eta vs tors. theta energy: -42.482 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 98 Temperature: 1.100000 Total energy: -553.096235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.096235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.096235 (E_RNA) where: Base-Base interactions energy: -391.811 where: short stacking energy: -148.959 Base-Backbone interact. energy: 1.452 local terms energy: -162.737700 where: bonds (distance) C4'-P energy: -39.628 bonds (distance) P-C4' energy: -14.899 flat angles C4'-P-C4' energy: -35.795 flat angles P-C4'-P energy: -28.939 tors. eta vs tors. theta energy: -43.477 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 98 Temperature: 1.150000 Total energy: -544.008896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.008896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.008896 (E_RNA) where: Base-Base interactions energy: -388.567 where: short stacking energy: -139.584 Base-Backbone interact. energy: 1.365 local terms energy: -156.806548 where: bonds (distance) C4'-P energy: -38.871 bonds (distance) P-C4' energy: -14.923 flat angles C4'-P-C4' energy: -35.564 flat angles P-C4'-P energy: -29.894 tors. eta vs tors. theta energy: -37.554 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 98 Temperature: 1.200000 Total energy: -541.616981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.616981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.616981 (E_RNA) where: Base-Base interactions energy: -384.037 where: short stacking energy: -148.359 Base-Backbone interact. energy: 1.313 local terms energy: -158.893582 where: bonds (distance) C4'-P energy: -38.643 bonds (distance) P-C4' energy: -15.653 flat angles C4'-P-C4' energy: -36.058 flat angles P-C4'-P energy: -27.793 tors. eta vs tors. theta energy: -40.746 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 98 Temperature: 1.250000 Total energy: -546.821743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.821743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.821743 (E_RNA) where: Base-Base interactions energy: -387.316 where: short stacking energy: -145.643 Base-Backbone interact. energy: 1.453 local terms energy: -160.958736 where: bonds (distance) C4'-P energy: -39.371 bonds (distance) P-C4' energy: -14.963 flat angles C4'-P-C4' energy: -34.319 flat angles P-C4'-P energy: -29.881 tors. eta vs tors. theta energy: -42.424 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 98 Temperature: 1.300000 Total energy: -541.980717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.980717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.980717 (E_RNA) where: Base-Base interactions energy: -389.560 where: short stacking energy: -139.688 Base-Backbone interact. energy: 2.246 local terms energy: -154.667396 where: bonds (distance) C4'-P energy: -37.567 bonds (distance) P-C4' energy: -14.930 flat angles C4'-P-C4' energy: -33.353 flat angles P-C4'-P energy: -28.708 tors. eta vs tors. theta energy: -40.110 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 98 Temperature: 1.350000 Total energy: -538.879806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.879806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.879806 (E_RNA) where: Base-Base interactions energy: -377.239 where: short stacking energy: -141.813 Base-Backbone interact. energy: 0.631 local terms energy: -162.271539 where: bonds (distance) C4'-P energy: -39.815 bonds (distance) P-C4' energy: -14.923 flat angles C4'-P-C4' energy: -36.112 flat angles P-C4'-P energy: -29.250 tors. eta vs tors. theta energy: -42.172 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 99 Temperature: 0.900000 Total energy: -568.389115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.389115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.389115 (E_RNA) where: Base-Base interactions energy: -412.274 where: short stacking energy: -153.328 Base-Backbone interact. energy: 1.633 local terms energy: -157.748232 where: bonds (distance) C4'-P energy: -38.721 bonds (distance) P-C4' energy: -13.387 flat angles C4'-P-C4' energy: -34.337 flat angles P-C4'-P energy: -29.810 tors. eta vs tors. theta energy: -41.493 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 99 Temperature: 0.950000 Total energy: -554.787295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.787295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.787295 (E_RNA) where: Base-Base interactions energy: -393.705 where: short stacking energy: -151.023 Base-Backbone interact. energy: 0.740 local terms energy: -161.823226 where: bonds (distance) C4'-P energy: -39.041 bonds (distance) P-C4' energy: -14.734 flat angles C4'-P-C4' energy: -36.750 flat angles P-C4'-P energy: -29.048 tors. eta vs tors. theta energy: -42.251 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 99 Temperature: 1.000000 Total energy: -555.185002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.185002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.185002 (E_RNA) where: Base-Base interactions energy: -394.008 where: short stacking energy: -147.614 Base-Backbone interact. energy: 1.380 local terms energy: -162.557652 where: bonds (distance) C4'-P energy: -39.876 bonds (distance) P-C4' energy: -13.194 flat angles C4'-P-C4' energy: -35.598 flat angles P-C4'-P energy: -28.840 tors. eta vs tors. theta energy: -45.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 99 Temperature: 1.050000 Total energy: -557.567902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.567902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.567902 (E_RNA) where: Base-Base interactions energy: -397.268 where: short stacking energy: -153.747 Base-Backbone interact. energy: 0.719 local terms energy: -161.019122 where: bonds (distance) C4'-P energy: -37.488 bonds (distance) P-C4' energy: -15.188 flat angles C4'-P-C4' energy: -35.666 flat angles P-C4'-P energy: -29.678 tors. eta vs tors. theta energy: -43.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 99 Temperature: 1.100000 Total energy: -549.853839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.853839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.853839 (E_RNA) where: Base-Base interactions energy: -390.110 where: short stacking energy: -144.096 Base-Backbone interact. energy: 1.066 local terms energy: -160.809312 where: bonds (distance) C4'-P energy: -37.310 bonds (distance) P-C4' energy: -15.424 flat angles C4'-P-C4' energy: -36.554 flat angles P-C4'-P energy: -28.461 tors. eta vs tors. theta energy: -43.060 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 99 Temperature: 1.150000 Total energy: -544.431040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.431040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.431040 (E_RNA) where: Base-Base interactions energy: -385.966 where: short stacking energy: -145.658 Base-Backbone interact. energy: 1.527 local terms energy: -159.991803 where: bonds (distance) C4'-P energy: -39.467 bonds (distance) P-C4' energy: -14.967 flat angles C4'-P-C4' energy: -34.359 flat angles P-C4'-P energy: -28.394 tors. eta vs tors. theta energy: -42.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 99 Temperature: 1.200000 Total energy: -546.001388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.001388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.001388 (E_RNA) where: Base-Base interactions energy: -388.317 where: short stacking energy: -153.148 Base-Backbone interact. energy: 1.427 local terms energy: -159.110996 where: bonds (distance) C4'-P energy: -38.942 bonds (distance) P-C4' energy: -13.814 flat angles C4'-P-C4' energy: -35.067 flat angles P-C4'-P energy: -28.654 tors. eta vs tors. theta energy: -42.634 Dist. restrs. and SS energy: 0.000 (S_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: 99 Temperature: 1.250000 Total energy: -541.355936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.355936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.355936 (E_RNA) where: Base-Base interactions energy: -384.892 where: short stacking energy: -148.233 Base-Backbone interact. energy: 1.358 local terms energy: -157.822237 where: bonds (distance) C4'-P energy: -36.999 bonds (distance) P-C4' energy: -13.620 flat angles C4'-P-C4' energy: -34.538 flat angles P-C4'-P energy: -29.566 tors. eta vs tors. theta energy: -43.100 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 99 Temperature: 1.300000 Total energy: -547.897042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.897042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.897042 (E_RNA) where: Base-Base interactions energy: -389.886 where: short stacking energy: -150.736 Base-Backbone interact. energy: 1.215 local terms energy: -159.225811 where: bonds (distance) C4'-P energy: -39.645 bonds (distance) P-C4' energy: -14.970 flat angles C4'-P-C4' energy: -35.391 flat angles P-C4'-P energy: -27.684 tors. eta vs tors. theta energy: -41.537 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 99 Temperature: 1.350000 Total energy: -541.196985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.196985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.196985 (E_RNA) where: Base-Base interactions energy: -390.106 where: short stacking energy: -143.961 Base-Backbone interact. energy: 2.221 local terms energy: -153.311540 where: bonds (distance) C4'-P energy: -39.992 bonds (distance) P-C4' energy: -12.940 flat angles C4'-P-C4' energy: -33.476 flat angles P-C4'-P energy: -27.661 tors. eta vs tors. theta energy: -39.242 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 100 Temperature: 0.900000 Total energy: -568.708473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.708473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.708473 (E_RNA) where: Base-Base interactions energy: -410.625 where: short stacking energy: -154.273 Base-Backbone interact. energy: 1.643 local terms energy: -159.726499 where: bonds (distance) C4'-P energy: -39.227 bonds (distance) P-C4' energy: -15.417 flat angles C4'-P-C4' energy: -34.209 flat angles P-C4'-P energy: -28.754 tors. eta vs tors. theta energy: -42.119 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 100 Temperature: 0.950000 Total energy: -564.033528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.033528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.033528 (E_RNA) where: Base-Base interactions energy: -404.843 where: short stacking energy: -152.248 Base-Backbone interact. energy: 1.437 local terms energy: -160.626933 where: bonds (distance) C4'-P energy: -38.730 bonds (distance) P-C4' energy: -15.181 flat angles C4'-P-C4' energy: -35.427 flat angles P-C4'-P energy: -27.880 tors. eta vs tors. theta energy: -43.410 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 100 Temperature: 1.000000 Total energy: -555.789726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.789726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.789726 (E_RNA) where: Base-Base interactions energy: -394.922 where: short stacking energy: -153.935 Base-Backbone interact. energy: 0.576 local terms energy: -161.443763 where: bonds (distance) C4'-P energy: -37.206 bonds (distance) P-C4' energy: -15.653 flat angles C4'-P-C4' energy: -33.487 flat angles P-C4'-P energy: -29.583 tors. eta vs tors. theta energy: -45.515 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 100 Temperature: 1.050000 Total energy: -553.687186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.687186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.687186 (E_RNA) where: Base-Base interactions energy: -393.688 where: short stacking energy: -157.000 Base-Backbone interact. energy: 1.455 local terms energy: -161.453890 where: bonds (distance) C4'-P energy: -39.405 bonds (distance) P-C4' energy: -15.156 flat angles C4'-P-C4' energy: -33.663 flat angles P-C4'-P energy: -27.142 tors. eta vs tors. theta energy: -46.088 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 100 Temperature: 1.100000 Total energy: -557.397182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.397182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.397182 (E_RNA) where: Base-Base interactions energy: -399.467 where: short stacking energy: -150.452 Base-Backbone interact. energy: 1.164 local terms energy: -159.094375 where: bonds (distance) C4'-P energy: -37.773 bonds (distance) P-C4' energy: -15.163 flat angles C4'-P-C4' energy: -35.178 flat angles P-C4'-P energy: -28.149 tors. eta vs tors. theta energy: -42.831 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 100 Temperature: 1.150000 Total energy: -545.930444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.930444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.930444 (E_RNA) where: Base-Base interactions energy: -391.517 where: short stacking energy: -146.556 Base-Backbone interact. energy: 1.324 local terms energy: -155.737633 where: bonds (distance) C4'-P energy: -37.455 bonds (distance) P-C4' energy: -14.483 flat angles C4'-P-C4' energy: -34.664 flat angles P-C4'-P energy: -27.438 tors. eta vs tors. theta energy: -41.698 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 100 Temperature: 1.200000 Total energy: -545.264273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.264273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.264273 (E_RNA) where: Base-Base interactions energy: -384.968 where: short stacking energy: -146.302 Base-Backbone interact. energy: -0.893 local terms energy: -159.402863 where: bonds (distance) C4'-P energy: -39.769 bonds (distance) P-C4' energy: -13.151 flat angles C4'-P-C4' energy: -35.614 flat angles P-C4'-P energy: -27.629 tors. eta vs tors. theta energy: -43.240 Dist. restrs. and SS energy: 0.000 (S_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: 100 Temperature: 1.250000 Total energy: -546.610982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.610982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.610982 (E_RNA) where: Base-Base interactions energy: -390.657 where: short stacking energy: -150.771 Base-Backbone interact. energy: 1.454 local terms energy: -157.408239 where: bonds (distance) C4'-P energy: -39.583 bonds (distance) P-C4' energy: -10.711 flat angles C4'-P-C4' energy: -36.289 flat angles P-C4'-P energy: -28.027 tors. eta vs tors. theta energy: -42.798 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 100 Temperature: 1.300000 Total energy: -540.698024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.698024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.698024 (E_RNA) where: Base-Base interactions energy: -382.582 where: short stacking energy: -142.864 Base-Backbone interact. energy: 1.451 local terms energy: -159.567924 where: bonds (distance) C4'-P energy: -39.760 bonds (distance) P-C4' energy: -13.402 flat angles C4'-P-C4' energy: -36.309 flat angles P-C4'-P energy: -26.958 tors. eta vs tors. theta energy: -43.138 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 100 Temperature: 1.350000 Total energy: -550.571470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.571470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.571470 (E_RNA) where: Base-Base interactions energy: -390.126 where: short stacking energy: -152.030 Base-Backbone interact. energy: 2.260 local terms energy: -162.704876 where: bonds (distance) C4'-P energy: -38.738 bonds (distance) P-C4' energy: -14.283 flat angles C4'-P-C4' energy: -36.096 flat angles P-C4'-P energy: -28.175 tors. eta vs tors. theta energy: -45.413 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 101 Temperature: 0.900000 Total energy: -565.354328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.354328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.354328 (E_RNA) where: Base-Base interactions energy: -406.225 where: short stacking energy: -149.702 Base-Backbone interact. energy: 1.367 local terms energy: -160.496152 where: bonds (distance) C4'-P energy: -39.760 bonds (distance) P-C4' energy: -15.392 flat angles C4'-P-C4' energy: -36.004 flat angles P-C4'-P energy: -27.270 tors. eta vs tors. theta energy: -42.069 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 101 Temperature: 0.950000 Total energy: -554.850761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.850761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.850761 (E_RNA) where: Base-Base interactions energy: -393.331 where: short stacking energy: -150.012 Base-Backbone interact. energy: 1.452 local terms energy: -162.972105 where: bonds (distance) C4'-P energy: -39.359 bonds (distance) P-C4' energy: -15.131 flat angles C4'-P-C4' energy: -35.998 flat angles P-C4'-P energy: -28.544 tors. eta vs tors. theta energy: -43.939 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 101 Temperature: 1.000000 Total energy: -557.775752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.775752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.775752 (E_RNA) where: Base-Base interactions energy: -399.717 where: short stacking energy: -150.473 Base-Backbone interact. energy: 1.441 local terms energy: -159.499094 where: bonds (distance) C4'-P energy: -39.661 bonds (distance) P-C4' energy: -13.725 flat angles C4'-P-C4' energy: -35.651 flat angles P-C4'-P energy: -28.350 tors. eta vs tors. theta energy: -42.112 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 101 Temperature: 1.050000 Total energy: -548.264647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.264647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.264647 (E_RNA) where: Base-Base interactions energy: -390.759 where: short stacking energy: -149.044 Base-Backbone interact. energy: 1.583 local terms energy: -159.088718 where: bonds (distance) C4'-P energy: -39.785 bonds (distance) P-C4' energy: -14.970 flat angles C4'-P-C4' energy: -35.798 flat angles P-C4'-P energy: -26.133 tors. eta vs tors. theta energy: -42.403 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 101 Temperature: 1.100000 Total energy: -552.342264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.342264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.342264 (E_RNA) where: Base-Base interactions energy: -395.536 where: short stacking energy: -152.390 Base-Backbone interact. energy: 1.444 local terms energy: -158.249925 where: bonds (distance) C4'-P energy: -37.984 bonds (distance) P-C4' energy: -14.902 flat angles C4'-P-C4' energy: -35.850 flat angles P-C4'-P energy: -27.393 tors. eta vs tors. theta energy: -42.121 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 101 Temperature: 1.150000 Total energy: -546.804981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.804981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.804981 (E_RNA) where: Base-Base interactions energy: -393.891 where: short stacking energy: -148.611 Base-Backbone interact. energy: 1.114 local terms energy: -154.027860 where: bonds (distance) C4'-P energy: -39.111 bonds (distance) P-C4' energy: -14.483 flat angles C4'-P-C4' energy: -33.612 flat angles P-C4'-P energy: -27.262 tors. eta vs tors. theta energy: -39.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 101 Temperature: 1.200000 Total energy: -548.082400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.082400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.082400 (E_RNA) where: Base-Base interactions energy: -392.867 where: short stacking energy: -150.148 Base-Backbone interact. energy: 1.389 local terms energy: -156.605130 where: bonds (distance) C4'-P energy: -39.049 bonds (distance) P-C4' energy: -14.265 flat angles C4'-P-C4' energy: -34.177 flat angles P-C4'-P energy: -28.616 tors. eta vs tors. theta energy: -40.498 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 101 Temperature: 1.250000 Total energy: -541.641433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.641433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.641433 (E_RNA) where: Base-Base interactions energy: -386.417 where: short stacking energy: -147.760 Base-Backbone interact. energy: 1.385 local terms energy: -156.609918 where: bonds (distance) C4'-P energy: -37.690 bonds (distance) P-C4' energy: -15.414 flat angles C4'-P-C4' energy: -35.774 flat angles P-C4'-P energy: -27.665 tors. eta vs tors. theta energy: -40.066 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 101 Temperature: 1.300000 Total energy: -546.930118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.930118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.930118 (E_RNA) where: Base-Base interactions energy: -392.952 where: short stacking energy: -141.402 Base-Backbone interact. energy: 1.337 local terms energy: -155.315516 where: bonds (distance) C4'-P energy: -36.556 bonds (distance) P-C4' energy: -15.417 flat angles C4'-P-C4' energy: -35.709 flat angles P-C4'-P energy: -26.410 tors. eta vs tors. theta energy: -41.222 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 101 Temperature: 1.350000 Total energy: -536.814848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.814848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.814848 (E_RNA) where: Base-Base interactions energy: -381.774 where: short stacking energy: -145.085 Base-Backbone interact. energy: 0.294 local terms energy: -155.334507 where: bonds (distance) C4'-P energy: -37.385 bonds (distance) P-C4' energy: -15.424 flat angles C4'-P-C4' energy: -36.372 flat angles P-C4'-P energy: -27.177 tors. eta vs tors. theta energy: -38.977 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 102 Temperature: 0.900000 Total energy: -557.225563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.225563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.225563 (E_RNA) where: Base-Base interactions energy: -401.283 where: short stacking energy: -148.651 Base-Backbone interact. energy: 1.352 local terms energy: -157.295222 where: bonds (distance) C4'-P energy: -38.544 bonds (distance) P-C4' energy: -14.694 flat angles C4'-P-C4' energy: -31.894 flat angles P-C4'-P energy: -27.560 tors. eta vs tors. theta energy: -44.603 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 102 Temperature: 0.950000 Total energy: -570.494882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.494882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.494882 (E_RNA) where: Base-Base interactions energy: -415.060 where: short stacking energy: -152.466 Base-Backbone interact. energy: 2.164 local terms energy: -157.599461 where: bonds (distance) C4'-P energy: -38.333 bonds (distance) P-C4' energy: -14.346 flat angles C4'-P-C4' energy: -33.215 flat angles P-C4'-P energy: -29.591 tors. eta vs tors. theta energy: -42.115 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 102 Temperature: 1.000000 Total energy: -558.205019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.205019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.205019 (E_RNA) where: Base-Base interactions energy: -396.756 where: short stacking energy: -152.927 Base-Backbone interact. energy: 1.452 local terms energy: -162.901421 where: bonds (distance) C4'-P energy: -38.801 bonds (distance) P-C4' energy: -15.160 flat angles C4'-P-C4' energy: -35.918 flat angles P-C4'-P energy: -29.001 tors. eta vs tors. theta energy: -44.022 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 102 Temperature: 1.050000 Total energy: -553.021567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.021567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.021567 (E_RNA) where: Base-Base interactions energy: -396.773 where: short stacking energy: -155.552 Base-Backbone interact. energy: 1.397 local terms energy: -157.645356 where: bonds (distance) C4'-P energy: -39.885 bonds (distance) P-C4' energy: -14.501 flat angles C4'-P-C4' energy: -33.221 flat angles P-C4'-P energy: -24.856 tors. eta vs tors. theta energy: -45.183 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 102 Temperature: 1.100000 Total energy: -560.751379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.751379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.751379 (E_RNA) where: Base-Base interactions energy: -398.085 where: short stacking energy: -152.452 Base-Backbone interact. energy: 0.581 local terms energy: -163.247434 where: bonds (distance) C4'-P energy: -39.876 bonds (distance) P-C4' energy: -15.650 flat angles C4'-P-C4' energy: -36.656 flat angles P-C4'-P energy: -28.471 tors. eta vs tors. theta energy: -42.594 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 102 Temperature: 1.150000 Total energy: -546.542462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.542462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.542462 (E_RNA) where: Base-Base interactions energy: -393.620 where: short stacking energy: -151.314 Base-Backbone interact. energy: 1.451 local terms energy: -154.372994 where: bonds (distance) C4'-P energy: -38.535 bonds (distance) P-C4' energy: -14.970 flat angles C4'-P-C4' energy: -31.507 flat angles P-C4'-P energy: -28.175 tors. eta vs tors. theta energy: -41.186 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 102 Temperature: 1.200000 Total energy: -548.726274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.726274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.726274 (E_RNA) where: Base-Base interactions energy: -393.397 where: short stacking energy: -149.115 Base-Backbone interact. energy: 1.448 local terms energy: -156.777483 where: bonds (distance) C4'-P energy: -36.797 bonds (distance) P-C4' energy: -13.814 flat angles C4'-P-C4' energy: -35.032 flat angles P-C4'-P energy: -25.996 tors. eta vs tors. theta energy: -45.139 Dist. restrs. and SS energy: 0.000 (S_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: 102 Temperature: 1.250000 Total energy: -550.303958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.303958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.303958 (E_RNA) where: Base-Base interactions energy: -391.298 where: short stacking energy: -147.654 Base-Backbone interact. energy: 1.301 local terms energy: -160.307082 where: bonds (distance) C4'-P energy: -39.289 bonds (distance) P-C4' energy: -14.973 flat angles C4'-P-C4' energy: -35.214 flat angles P-C4'-P energy: -29.350 tors. eta vs tors. theta energy: -41.481 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 102 Temperature: 1.300000 Total energy: -535.810194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.810194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.810194 (E_RNA) where: Base-Base interactions energy: -381.096 where: short stacking energy: -143.450 Base-Backbone interact. energy: 1.457 local terms energy: -156.170266 where: bonds (distance) C4'-P energy: -39.707 bonds (distance) P-C4' energy: -14.343 flat angles C4'-P-C4' energy: -34.235 flat angles P-C4'-P energy: -27.224 tors. eta vs tors. theta energy: -40.662 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 102 Temperature: 1.350000 Total energy: -544.245928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.245928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.245928 (E_RNA) where: Base-Base interactions energy: -385.998 where: short stacking energy: -149.798 Base-Backbone interact. energy: 0.545 local terms energy: -158.793751 where: bonds (distance) C4'-P energy: -38.170 bonds (distance) P-C4' energy: -14.734 flat angles C4'-P-C4' energy: -34.695 flat angles P-C4'-P energy: -26.775 tors. eta vs tors. theta energy: -44.420 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 103 Temperature: 0.900000 Total energy: -562.579330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.579330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.579330 (E_RNA) where: Base-Base interactions energy: -403.265 where: short stacking energy: -148.257 Base-Backbone interact. energy: 0.898 local terms energy: -160.212082 where: bonds (distance) C4'-P energy: -39.165 bonds (distance) P-C4' energy: -15.389 flat angles C4'-P-C4' energy: -35.956 flat angles P-C4'-P energy: -27.568 tors. eta vs tors. theta energy: -42.134 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 103 Temperature: 0.950000 Total energy: -559.947219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.947219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.947219 (E_RNA) where: Base-Base interactions energy: -399.893 where: short stacking energy: -155.206 Base-Backbone interact. energy: 1.451 local terms energy: -161.505577 where: bonds (distance) C4'-P energy: -38.606 bonds (distance) P-C4' energy: -15.657 flat angles C4'-P-C4' energy: -35.819 flat angles P-C4'-P energy: -28.521 tors. eta vs tors. theta energy: -42.903 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 103 Temperature: 1.000000 Total energy: -562.969076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.969076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.969076 (E_RNA) where: Base-Base interactions energy: -406.176 where: short stacking energy: -150.535 Base-Backbone interact. energy: 2.352 local terms energy: -159.144651 where: bonds (distance) C4'-P energy: -39.405 bonds (distance) P-C4' energy: -14.973 flat angles C4'-P-C4' energy: -35.516 flat angles P-C4'-P energy: -25.704 tors. eta vs tors. theta energy: -43.547 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 103 Temperature: 1.050000 Total energy: -553.344565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.344565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.344565 (E_RNA) where: Base-Base interactions energy: -396.663 where: short stacking energy: -151.943 Base-Backbone interact. energy: 1.451 local terms energy: -158.133006 where: bonds (distance) C4'-P energy: -38.047 bonds (distance) P-C4' energy: -14.498 flat angles C4'-P-C4' energy: -36.464 flat angles P-C4'-P energy: -25.825 tors. eta vs tors. theta energy: -43.299 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 103 Temperature: 1.100000 Total energy: -551.734833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.734833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.734833 (E_RNA) where: Base-Base interactions energy: -396.856 where: short stacking energy: -148.219 Base-Backbone interact. energy: 1.456 local terms energy: -156.335048 where: bonds (distance) C4'-P energy: -37.736 bonds (distance) P-C4' energy: -14.080 flat angles C4'-P-C4' energy: -36.051 flat angles P-C4'-P energy: -28.862 tors. eta vs tors. theta energy: -39.607 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 103 Temperature: 1.150000 Total energy: -542.212347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.212347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.212347 (E_RNA) where: Base-Base interactions energy: -387.350 where: short stacking energy: -145.742 Base-Backbone interact. energy: 1.360 local terms energy: -156.222564 where: bonds (distance) C4'-P energy: -37.861 bonds (distance) P-C4' energy: -14.350 flat angles C4'-P-C4' energy: -33.999 flat angles P-C4'-P energy: -28.166 tors. eta vs tors. theta energy: -41.847 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 103 Temperature: 1.200000 Total energy: -545.657130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.657130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.657130 (E_RNA) where: Base-Base interactions energy: -391.942 where: short stacking energy: -152.827 Base-Backbone interact. energy: 1.394 local terms energy: -155.109258 where: bonds (distance) C4'-P energy: -38.995 bonds (distance) P-C4' energy: -13.793 flat angles C4'-P-C4' energy: -32.609 flat angles P-C4'-P energy: -27.821 tors. eta vs tors. theta energy: -41.892 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 103 Temperature: 1.250000 Total energy: -550.918528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.918528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.918528 (E_RNA) where: Base-Base interactions energy: -390.379 where: short stacking energy: -149.503 Base-Backbone interact. energy: -1.116 local terms energy: -159.423712 where: bonds (distance) C4'-P energy: -37.505 bonds (distance) P-C4' energy: -15.392 flat angles C4'-P-C4' energy: -35.436 flat angles P-C4'-P energy: -27.764 tors. eta vs tors. theta energy: -43.327 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 103 Temperature: 1.300000 Total energy: -540.428848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.428848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.428848 (E_RNA) where: Base-Base interactions energy: -388.055 where: short stacking energy: -146.029 Base-Backbone interact. energy: 1.432 local terms energy: -153.806507 where: bonds (distance) C4'-P energy: -39.066 bonds (distance) P-C4' energy: -12.458 flat angles C4'-P-C4' energy: -34.690 flat angles P-C4'-P energy: -27.516 tors. eta vs tors. theta energy: -40.078 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 103 Temperature: 1.350000 Total energy: -540.303168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.303168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.303168 (E_RNA) where: Base-Base interactions energy: -387.232 where: short stacking energy: -143.917 Base-Backbone interact. energy: 1.331 local terms energy: -154.402195 where: bonds (distance) C4'-P energy: -39.289 bonds (distance) P-C4' energy: -14.706 flat angles C4'-P-C4' energy: -35.582 flat angles P-C4'-P energy: -25.926 tors. eta vs tors. theta energy: -38.900 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 104 Temperature: 0.900000 Total energy: -561.322492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.322492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.322492 (E_RNA) where: Base-Base interactions energy: -399.849 where: short stacking energy: -154.016 Base-Backbone interact. energy: 1.447 local terms energy: -162.920753 where: bonds (distance) C4'-P energy: -39.992 bonds (distance) P-C4' energy: -14.286 flat angles C4'-P-C4' energy: -35.842 flat angles P-C4'-P energy: -29.085 tors. eta vs tors. theta energy: -43.715 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 104 Temperature: 0.950000 Total energy: -553.442914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.442914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.442914 (E_RNA) where: Base-Base interactions energy: -392.466 where: short stacking energy: -153.855 Base-Backbone interact. energy: 0.900 local terms energy: -161.876752 where: bonds (distance) C4'-P energy: -39.591 bonds (distance) P-C4' energy: -15.421 flat angles C4'-P-C4' energy: -36.011 flat angles P-C4'-P energy: -25.632 tors. eta vs tors. theta energy: -45.222 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 104 Temperature: 1.000000 Total energy: -570.685071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.685071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.685071 (E_RNA) where: Base-Base interactions energy: -413.389 where: short stacking energy: -152.560 Base-Backbone interact. energy: 1.374 local terms energy: -158.669451 where: bonds (distance) C4'-P energy: -39.769 bonds (distance) P-C4' energy: -15.156 flat angles C4'-P-C4' energy: -33.172 flat angles P-C4'-P energy: -28.338 tors. eta vs tors. theta energy: -42.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 104 Temperature: 1.050000 Total energy: -548.191361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.191361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.191361 (E_RNA) where: Base-Base interactions energy: -388.526 where: short stacking energy: -149.394 Base-Backbone interact. energy: 1.419 local terms energy: -161.083757 where: bonds (distance) C4'-P energy: -39.760 bonds (distance) P-C4' energy: -14.709 flat angles C4'-P-C4' energy: -36.344 flat angles P-C4'-P energy: -27.649 tors. eta vs tors. theta energy: -42.621 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 104 Temperature: 1.100000 Total energy: -546.971025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.971025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.971025 (E_RNA) where: Base-Base interactions energy: -389.179 where: short stacking energy: -151.900 Base-Backbone interact. energy: 1.450 local terms energy: -159.242155 where: bonds (distance) C4'-P energy: -39.885 bonds (distance) P-C4' energy: -15.181 flat angles C4'-P-C4' energy: -35.930 flat angles P-C4'-P energy: -27.093 tors. eta vs tors. theta energy: -41.153 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 104 Temperature: 1.150000 Total energy: -551.749925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.749925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.749925 (E_RNA) where: Base-Base interactions energy: -391.311 where: short stacking energy: -153.962 Base-Backbone interact. energy: 1.457 local terms energy: -161.895735 where: bonds (distance) C4'-P energy: -39.868 bonds (distance) P-C4' energy: -15.653 flat angles C4'-P-C4' energy: -35.677 flat angles P-C4'-P energy: -25.626 tors. eta vs tors. theta energy: -45.071 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 104 Temperature: 1.200000 Total energy: -541.535679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.535679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.535679 (E_RNA) where: Base-Base interactions energy: -385.358 where: short stacking energy: -143.615 Base-Backbone interact. energy: 1.423 local terms energy: -157.601047 where: bonds (distance) C4'-P energy: -39.785 bonds (distance) P-C4' energy: -15.396 flat angles C4'-P-C4' energy: -34.786 flat angles P-C4'-P energy: -26.290 tors. eta vs tors. theta energy: -41.344 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 104 Temperature: 1.250000 Total energy: -546.658360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.658360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.658360 (E_RNA) where: Base-Base interactions energy: -387.428 where: short stacking energy: -150.341 Base-Backbone interact. energy: 1.446 local terms energy: -160.675578 where: bonds (distance) C4'-P energy: -38.100 bonds (distance) P-C4' energy: -15.138 flat angles C4'-P-C4' energy: -34.185 flat angles P-C4'-P energy: -29.850 tors. eta vs tors. theta energy: -43.402 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 104 Temperature: 1.300000 Total energy: -544.124083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.124083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.124083 (E_RNA) where: Base-Base interactions energy: -388.113 where: short stacking energy: -143.757 Base-Backbone interact. energy: 1.426 local terms energy: -157.437757 where: bonds (distance) C4'-P energy: -39.343 bonds (distance) P-C4' energy: -14.737 flat angles C4'-P-C4' energy: -32.549 flat angles P-C4'-P energy: -28.500 tors. eta vs tors. theta energy: -42.308 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 104 Temperature: 1.350000 Total energy: -540.776112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.776112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.776112 (E_RNA) where: Base-Base interactions energy: -381.924 where: short stacking energy: -139.480 Base-Backbone interact. energy: 1.433 local terms energy: -160.285029 where: bonds (distance) C4'-P energy: -39.893 bonds (distance) P-C4' energy: -14.501 flat angles C4'-P-C4' energy: -35.159 flat angles P-C4'-P energy: -29.512 tors. eta vs tors. theta energy: -41.220 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 105 Temperature: 0.900000 Total energy: -561.433979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.433979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.433979 (E_RNA) where: Base-Base interactions energy: -397.740 where: short stacking energy: -152.860 Base-Backbone interact. energy: 0.706 local terms energy: -164.399925 where: bonds (distance) C4'-P energy: -39.504 bonds (distance) P-C4' energy: -15.392 flat angles C4'-P-C4' energy: -36.040 flat angles P-C4'-P energy: -29.724 tors. eta vs tors. theta energy: -43.738 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 105 Temperature: 0.950000 Total energy: -560.868877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.868877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.868877 (E_RNA) where: Base-Base interactions energy: -401.465 where: short stacking energy: -149.923 Base-Backbone interact. energy: 1.402 local terms energy: -160.806805 where: bonds (distance) C4'-P energy: -38.932 bonds (distance) P-C4' energy: -14.283 flat angles C4'-P-C4' energy: -35.584 flat angles P-C4'-P energy: -28.006 tors. eta vs tors. theta energy: -44.001 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 105 Temperature: 1.000000 Total energy: -558.006424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.006424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.006424 (E_RNA) where: Base-Base interactions energy: -399.317 where: short stacking energy: -155.259 Base-Backbone interact. energy: 1.433 local terms energy: -160.122390 where: bonds (distance) C4'-P energy: -38.457 bonds (distance) P-C4' energy: -13.930 flat angles C4'-P-C4' energy: -36.588 flat angles P-C4'-P energy: -26.413 tors. eta vs tors. theta energy: -44.735 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 105 Temperature: 1.050000 Total energy: -551.357644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.357644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.357644 (E_RNA) where: Base-Base interactions energy: -390.565 where: short stacking energy: -148.391 Base-Backbone interact. energy: 1.440 local terms energy: -162.232115 where: bonds (distance) C4'-P energy: -38.196 bonds (distance) P-C4' energy: -15.421 flat angles C4'-P-C4' energy: -35.090 flat angles P-C4'-P energy: -28.863 tors. eta vs tors. theta energy: -44.662 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 105 Temperature: 1.100000 Total energy: -552.555877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.555877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.555877 (E_RNA) where: Base-Base interactions energy: -393.412 where: short stacking energy: -144.452 Base-Backbone interact. energy: 1.453 local terms energy: -160.596959 where: bonds (distance) C4'-P energy: -39.049 bonds (distance) P-C4' energy: -14.709 flat angles C4'-P-C4' energy: -35.195 flat angles P-C4'-P energy: -27.432 tors. eta vs tors. theta energy: -44.213 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 105 Temperature: 1.150000 Total energy: -545.099612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.099612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.099612 (E_RNA) where: Base-Base interactions energy: -388.090 where: short stacking energy: -145.483 Base-Backbone interact. energy: 1.329 local terms energy: -158.338300 where: bonds (distance) C4'-P energy: -39.636 bonds (distance) P-C4' energy: -15.417 flat angles C4'-P-C4' energy: -35.335 flat angles P-C4'-P energy: -27.428 tors. eta vs tors. theta energy: -40.522 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 105 Temperature: 1.200000 Total energy: -548.383804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.383804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.383804 (E_RNA) where: Base-Base interactions energy: -390.020 where: short stacking energy: -149.370 Base-Backbone interact. energy: 1.407 local terms energy: -159.771716 where: bonds (distance) C4'-P energy: -39.467 bonds (distance) P-C4' energy: -13.138 flat angles C4'-P-C4' energy: -35.822 flat angles P-C4'-P energy: -28.880 tors. eta vs tors. theta energy: -42.465 Dist. restrs. and SS energy: 0.000 (S_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: 105 Temperature: 1.250000 Total energy: -548.198151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.198151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.198151 (E_RNA) where: Base-Base interactions energy: -391.702 where: short stacking energy: -149.705 Base-Backbone interact. energy: 1.454 local terms energy: -157.950555 where: bonds (distance) C4'-P energy: -39.281 bonds (distance) P-C4' energy: -15.417 flat angles C4'-P-C4' energy: -34.659 flat angles P-C4'-P energy: -27.226 tors. eta vs tors. theta energy: -41.368 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 105 Temperature: 1.300000 Total energy: -541.766744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.766744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.766744 (E_RNA) where: Base-Base interactions energy: -385.496 where: short stacking energy: -150.653 Base-Backbone interact. energy: 1.456 local terms energy: -157.726634 where: bonds (distance) C4'-P energy: -39.885 bonds (distance) P-C4' energy: -14.025 flat angles C4'-P-C4' energy: -35.502 flat angles P-C4'-P energy: -25.662 tors. eta vs tors. theta energy: -42.653 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 105 Temperature: 1.350000 Total energy: -546.359547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.359547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.359547 (E_RNA) where: Base-Base interactions energy: -387.054 where: short stacking energy: -147.486 Base-Backbone interact. energy: 1.448 local terms energy: -160.753771 where: bonds (distance) C4'-P energy: -39.637 bonds (distance) P-C4' energy: -14.948 flat angles C4'-P-C4' energy: -35.862 flat angles P-C4'-P energy: -28.201 tors. eta vs tors. theta energy: -42.105 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 106 Temperature: 0.900000 Total energy: -558.912082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.912082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.912082 (E_RNA) where: Base-Base interactions energy: -398.857 where: short stacking energy: -152.802 Base-Backbone interact. energy: -0.590 local terms energy: -159.465009 where: bonds (distance) C4'-P energy: -36.676 bonds (distance) P-C4' energy: -15.392 flat angles C4'-P-C4' energy: -35.735 flat angles P-C4'-P energy: -28.389 tors. eta vs tors. theta energy: -43.273 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 106 Temperature: 0.950000 Total energy: -555.332382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.332382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.332382 (E_RNA) where: Base-Base interactions energy: -392.578 where: short stacking energy: -155.382 Base-Backbone interact. energy: 1.425 local terms energy: -164.179437 where: bonds (distance) C4'-P energy: -39.111 bonds (distance) P-C4' energy: -14.927 flat angles C4'-P-C4' energy: -34.899 flat angles P-C4'-P energy: -29.640 tors. eta vs tors. theta energy: -45.603 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 106 Temperature: 1.000000 Total energy: -556.257659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.257659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.257659 (E_RNA) where: Base-Base interactions energy: -396.389 where: short stacking energy: -155.180 Base-Backbone interact. energy: 1.440 local terms energy: -161.308972 where: bonds (distance) C4'-P energy: -39.645 bonds (distance) P-C4' energy: -14.476 flat angles C4'-P-C4' energy: -35.712 flat angles P-C4'-P energy: -28.494 tors. eta vs tors. theta energy: -42.983 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 106 Temperature: 1.050000 Total energy: -550.087661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.087661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.087661 (E_RNA) where: Base-Base interactions energy: -396.829 where: short stacking energy: -146.404 Base-Backbone interact. energy: 1.395 local terms energy: -154.653338 where: bonds (distance) C4'-P energy: -39.157 bonds (distance) P-C4' energy: -14.642 flat angles C4'-P-C4' energy: -32.737 flat angles P-C4'-P energy: -28.501 tors. eta vs tors. theta energy: -39.617 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 106 Temperature: 1.100000 Total energy: -557.212282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.212282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.212282 (E_RNA) where: Base-Base interactions energy: -400.038 where: short stacking energy: -153.883 Base-Backbone interact. energy: 1.330 local terms energy: -158.504293 where: bonds (distance) C4'-P energy: -36.793 bonds (distance) P-C4' energy: -15.427 flat angles C4'-P-C4' energy: -36.163 flat angles P-C4'-P energy: -25.655 tors. eta vs tors. theta energy: -44.467 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 106 Temperature: 1.150000 Total energy: -546.248771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.248771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.248771 (E_RNA) where: Base-Base interactions energy: -386.406 where: short stacking energy: -148.529 Base-Backbone interact. energy: 0.400 local terms energy: -160.242093 where: bonds (distance) C4'-P energy: -40.224 bonds (distance) P-C4' energy: -15.184 flat angles C4'-P-C4' energy: -35.909 flat angles P-C4'-P energy: -28.345 tors. eta vs tors. theta energy: -40.579 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 106 Temperature: 1.200000 Total energy: -552.656577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.656577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.656577 (E_RNA) where: Base-Base interactions energy: -394.271 where: short stacking energy: -150.567 Base-Backbone interact. energy: 1.440 local terms energy: -159.825802 where: bonds (distance) C4'-P energy: -39.359 bonds (distance) P-C4' energy: -14.967 flat angles C4'-P-C4' energy: -36.319 flat angles P-C4'-P energy: -26.775 tors. eta vs tors. theta energy: -42.406 Dist. restrs. and SS energy: 0.000 (S_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: 106 Temperature: 1.250000 Total energy: -547.052222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.052222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.052222 (E_RNA) where: Base-Base interactions energy: -389.105 where: short stacking energy: -151.599 Base-Backbone interact. energy: 1.455 local terms energy: -159.402668 where: bonds (distance) C4'-P energy: -37.380 bonds (distance) P-C4' energy: -14.381 flat angles C4'-P-C4' energy: -35.241 flat angles P-C4'-P energy: -27.750 tors. eta vs tors. theta energy: -44.651 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 106 Temperature: 1.300000 Total energy: -552.191989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.191989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.191989 (E_RNA) where: Base-Base interactions energy: -390.864 where: short stacking energy: -153.597 Base-Backbone interact. energy: 1.241 local terms energy: -162.569353 where: bonds (distance) C4'-P energy: -39.475 bonds (distance) P-C4' energy: -14.356 flat angles C4'-P-C4' energy: -36.359 flat angles P-C4'-P energy: -28.189 tors. eta vs tors. theta energy: -44.190 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 106 Temperature: 1.350000 Total energy: -551.548967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.548967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.548967 (E_RNA) where: Base-Base interactions energy: -392.185 where: short stacking energy: -156.581 Base-Backbone interact. energy: 0.868 local terms energy: -160.231953 where: bonds (distance) C4'-P energy: -39.119 bonds (distance) P-C4' energy: -11.851 flat angles C4'-P-C4' energy: -35.513 flat angles P-C4'-P energy: -27.650 tors. eta vs tors. theta energy: -46.099 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 107 Temperature: 0.900000 Total energy: -556.226807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.226807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.226807 (E_RNA) where: Base-Base interactions energy: -399.542 where: short stacking energy: -149.306 Base-Backbone interact. energy: 1.326 local terms energy: -158.010742 where: bonds (distance) C4'-P energy: -37.762 bonds (distance) P-C4' energy: -15.396 flat angles C4'-P-C4' energy: -35.965 flat angles P-C4'-P energy: -27.921 tors. eta vs tors. theta energy: -40.968 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 107 Temperature: 0.950000 Total energy: -559.375815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.375815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.375815 (E_RNA) where: Base-Base interactions energy: -399.665 where: short stacking energy: -154.132 Base-Backbone interact. energy: 1.445 local terms energy: -161.156183 where: bonds (distance) C4'-P energy: -38.899 bonds (distance) P-C4' energy: -14.635 flat angles C4'-P-C4' energy: -36.207 flat angles P-C4'-P energy: -27.954 tors. eta vs tors. theta energy: -43.461 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 107 Temperature: 1.000000 Total energy: -558.354886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.354886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.354886 (E_RNA) where: Base-Base interactions energy: -399.141 where: short stacking energy: -154.324 Base-Backbone interact. energy: 0.905 local terms energy: -160.119443 where: bonds (distance) C4'-P energy: -39.574 bonds (distance) P-C4' energy: -15.160 flat angles C4'-P-C4' energy: -35.481 flat angles P-C4'-P energy: -27.923 tors. eta vs tors. theta energy: -41.981 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 107 Temperature: 1.050000 Total energy: -552.411518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.411518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.411518 (E_RNA) where: Base-Base interactions energy: -395.305 where: short stacking energy: -153.412 Base-Backbone interact. energy: 1.071 local terms energy: -158.178276 where: bonds (distance) C4'-P energy: -38.217 bonds (distance) P-C4' energy: -15.396 flat angles C4'-P-C4' energy: -35.212 flat angles P-C4'-P energy: -26.754 tors. eta vs tors. theta energy: -42.601 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 107 Temperature: 1.100000 Total energy: -550.429357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.429357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.429357 (E_RNA) where: Base-Base interactions energy: -389.027 where: short stacking energy: -149.642 Base-Backbone interact. energy: 0.275 local terms energy: -161.677295 where: bonds (distance) C4'-P energy: -39.752 bonds (distance) P-C4' energy: -15.396 flat angles C4'-P-C4' energy: -36.080 flat angles P-C4'-P energy: -27.389 tors. eta vs tors. theta energy: -43.060 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 107 Temperature: 1.150000 Total energy: -543.853472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.853472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.853472 (E_RNA) where: Base-Base interactions energy: -387.459 where: short stacking energy: -150.478 Base-Backbone interact. energy: 1.780 local terms energy: -158.174197 where: bonds (distance) C4'-P energy: -39.591 bonds (distance) P-C4' energy: -15.650 flat angles C4'-P-C4' energy: -33.706 flat angles P-C4'-P energy: -25.240 tors. eta vs tors. theta energy: -43.987 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 107 Temperature: 1.200000 Total energy: -560.776956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.776956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.776956 (E_RNA) where: Base-Base interactions energy: -402.896 where: short stacking energy: -146.437 Base-Backbone interact. energy: 1.139 local terms energy: -159.020058 where: bonds (distance) C4'-P energy: -38.055 bonds (distance) P-C4' energy: -14.504 flat angles C4'-P-C4' energy: -35.774 flat angles P-C4'-P energy: -28.564 tors. eta vs tors. theta energy: -42.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 107 Temperature: 1.250000 Total energy: -554.084270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.084270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.084270 (E_RNA) where: Base-Base interactions energy: -394.263 where: short stacking energy: -155.178 Base-Backbone interact. energy: 1.434 local terms energy: -161.254478 where: bonds (distance) C4'-P energy: -39.247 bonds (distance) P-C4' energy: -15.650 flat angles C4'-P-C4' energy: -35.051 flat angles P-C4'-P energy: -26.897 tors. eta vs tors. theta energy: -44.409 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 107 Temperature: 1.300000 Total energy: -551.028014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.028014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.028014 (E_RNA) where: Base-Base interactions energy: -391.704 where: short stacking energy: -158.105 Base-Backbone interact. energy: 1.109 local terms energy: -160.433002 where: bonds (distance) C4'-P energy: -38.047 bonds (distance) P-C4' energy: -14.050 flat angles C4'-P-C4' energy: -33.489 flat angles P-C4'-P energy: -28.635 tors. eta vs tors. theta energy: -46.212 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 107 Temperature: 1.350000 Total energy: -543.187748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.187748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.187748 (E_RNA) where: Base-Base interactions energy: -386.563 where: short stacking energy: -147.800 Base-Backbone interact. energy: 1.362 local terms energy: -157.986028 where: bonds (distance) C4'-P energy: -37.861 bonds (distance) P-C4' energy: -15.396 flat angles C4'-P-C4' energy: -33.807 flat angles P-C4'-P energy: -26.236 tors. eta vs tors. theta energy: -44.687 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 108 Temperature: 0.900000 Total energy: -560.176529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.176529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.176529 (E_RNA) where: Base-Base interactions energy: -400.069 where: short stacking energy: -156.079 Base-Backbone interact. energy: 0.112 local terms energy: -160.219723 where: bonds (distance) C4'-P energy: -37.277 bonds (distance) P-C4' energy: -15.188 flat angles C4'-P-C4' energy: -36.256 flat angles P-C4'-P energy: -28.594 tors. eta vs tors. theta energy: -42.905 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 108 Temperature: 0.950000 Total energy: -557.018900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.018900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.018900 (E_RNA) where: Base-Base interactions energy: -392.353 where: short stacking energy: -156.717 Base-Backbone interact. energy: 1.360 local terms energy: -166.026470 where: bonds (distance) C4'-P energy: -38.278 bonds (distance) P-C4' energy: -15.421 flat angles C4'-P-C4' energy: -36.402 flat angles P-C4'-P energy: -29.723 tors. eta vs tors. theta energy: -46.202 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 108 Temperature: 1.000000 Total energy: -557.818525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.818525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.818525 (E_RNA) where: Base-Base interactions energy: -399.408 where: short stacking energy: -153.320 Base-Backbone interact. energy: 1.449 local terms energy: -159.859748 where: bonds (distance) C4'-P energy: -39.182 bonds (distance) P-C4' energy: -13.951 flat angles C4'-P-C4' energy: -36.096 flat angles P-C4'-P energy: -28.665 tors. eta vs tors. theta energy: -41.966 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 108 Temperature: 1.050000 Total energy: -552.347188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.347188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.347188 (E_RNA) where: Base-Base interactions energy: -393.141 where: short stacking energy: -152.420 Base-Backbone interact. energy: 0.729 local terms energy: -159.935126 where: bonds (distance) C4'-P energy: -38.419 bonds (distance) P-C4' energy: -14.712 flat angles C4'-P-C4' energy: -35.146 flat angles P-C4'-P energy: -28.846 tors. eta vs tors. theta energy: -42.811 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 108 Temperature: 1.100000 Total energy: -555.659713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.659713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.659713 (E_RNA) where: Base-Base interactions energy: -397.604 where: short stacking energy: -146.883 Base-Backbone interact. energy: 1.257 local terms energy: -159.312781 where: bonds (distance) C4'-P energy: -39.405 bonds (distance) P-C4' energy: -15.160 flat angles C4'-P-C4' energy: -35.815 flat angles P-C4'-P energy: -27.554 tors. eta vs tors. theta energy: -41.379 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 108 Temperature: 1.150000 Total energy: -555.161850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.161850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.161850 (E_RNA) where: Base-Base interactions energy: -398.324 where: short stacking energy: -154.335 Base-Backbone interact. energy: 2.104 local terms energy: -158.941956 where: bonds (distance) C4'-P energy: -39.661 bonds (distance) P-C4' energy: -14.089 flat angles C4'-P-C4' energy: -34.575 flat angles P-C4'-P energy: -28.255 tors. eta vs tors. theta energy: -42.362 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 108 Temperature: 1.200000 Total energy: -553.496766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.496766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.496766 (E_RNA) where: Base-Base interactions energy: -398.351 where: short stacking energy: -145.542 Base-Backbone interact. energy: 3.325 local terms energy: -158.470463 where: bonds (distance) C4'-P energy: -37.977 bonds (distance) P-C4' energy: -14.927 flat angles C4'-P-C4' energy: -34.611 flat angles P-C4'-P energy: -28.246 tors. eta vs tors. theta energy: -42.711 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. 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: -552.540250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.540250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.540250 (E_RNA) where: Base-Base interactions energy: -391.947 where: short stacking energy: -152.936 Base-Backbone interact. energy: 1.570 local terms energy: -162.163811 where: bonds (distance) C4'-P energy: -39.521 bonds (distance) P-C4' energy: -15.647 flat angles C4'-P-C4' energy: -34.309 flat angles P-C4'-P energy: -29.364 tors. eta vs tors. theta energy: -43.323 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 108 Temperature: 1.300000 Total energy: -536.083728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.083728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.083728 (E_RNA) where: Base-Base interactions energy: -383.807 where: short stacking energy: -140.438 Base-Backbone interact. energy: 1.391 local terms energy: -153.667531 where: bonds (distance) C4'-P energy: -38.258 bonds (distance) P-C4' energy: -15.396 flat angles C4'-P-C4' energy: -34.330 flat angles P-C4'-P energy: -26.356 tors. eta vs tors. theta energy: -39.328 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 108 Temperature: 1.350000 Total energy: -542.825152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.825152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.825152 (E_RNA) where: Base-Base interactions energy: -386.511 where: short stacking energy: -148.617 Base-Backbone interact. energy: 1.452 local terms energy: -157.766064 where: bonds (distance) C4'-P energy: -38.394 bonds (distance) P-C4' energy: -14.970 flat angles C4'-P-C4' energy: -33.943 flat angles P-C4'-P energy: -29.127 tors. eta vs tors. theta energy: -41.332 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 109 Temperature: 0.900000 Total energy: -563.884435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.884435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.884435 (E_RNA) where: Base-Base interactions energy: -401.705 where: short stacking energy: -155.417 Base-Backbone interact. energy: 0.456 local terms energy: -162.635075 where: bonds (distance) C4'-P energy: -39.165 bonds (distance) P-C4' energy: -14.878 flat angles C4'-P-C4' energy: -36.095 flat angles P-C4'-P energy: -29.425 tors. eta vs tors. theta energy: -43.072 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 109 Temperature: 0.950000 Total energy: -553.490434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.490434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.490434 (E_RNA) where: Base-Base interactions energy: -392.667 where: short stacking energy: -149.607 Base-Backbone interact. energy: 1.429 local terms energy: -162.252342 where: bonds (distance) C4'-P energy: -38.506 bonds (distance) P-C4' energy: -14.377 flat angles C4'-P-C4' energy: -36.054 flat angles P-C4'-P energy: -29.541 tors. eta vs tors. theta energy: -43.774 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 109 Temperature: 1.000000 Total energy: -557.180513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.180513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.180513 (E_RNA) where: Base-Base interactions energy: -394.713 where: short stacking energy: -154.536 Base-Backbone interact. energy: 1.457 local terms energy: -163.923649 where: bonds (distance) C4'-P energy: -38.933 bonds (distance) P-C4' energy: -15.163 flat angles C4'-P-C4' energy: -35.619 flat angles P-C4'-P energy: -29.313 tors. eta vs tors. theta energy: -44.895 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 109 Temperature: 1.050000 Total energy: -553.354441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.354441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.354441 (E_RNA) where: Base-Base interactions energy: -394.110 where: short stacking energy: -147.384 Base-Backbone interact. energy: 1.319 local terms energy: -160.563256 where: bonds (distance) C4'-P energy: -39.015 bonds (distance) P-C4' energy: -15.396 flat angles C4'-P-C4' energy: -34.994 flat angles P-C4'-P energy: -27.224 tors. eta vs tors. theta energy: -43.935 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 109 Temperature: 1.100000 Total energy: -555.111137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.111137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.111137 (E_RNA) where: Base-Base interactions energy: -402.433 where: short stacking energy: -144.551 Base-Backbone interact. energy: 1.010 local terms energy: -153.688113 where: bonds (distance) C4'-P energy: -38.730 bonds (distance) P-C4' energy: -15.138 flat angles C4'-P-C4' energy: -34.850 flat angles P-C4'-P energy: -25.128 tors. eta vs tors. theta energy: -39.842 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 109 Temperature: 1.150000 Total energy: -548.170370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.170370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.170370 (E_RNA) where: Base-Base interactions energy: -388.645 where: short stacking energy: -149.513 Base-Backbone interact. energy: 4.229 local terms energy: -163.754527 where: bonds (distance) C4'-P energy: -39.483 bonds (distance) P-C4' energy: -15.424 flat angles C4'-P-C4' energy: -36.547 flat angles P-C4'-P energy: -29.551 tors. eta vs tors. theta energy: -42.750 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 109 Temperature: 1.200000 Total energy: -553.362214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.362214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.362214 (E_RNA) where: Base-Base interactions energy: -394.140 where: short stacking energy: -152.149 Base-Backbone interact. energy: 1.448 local terms energy: -160.670599 where: bonds (distance) C4'-P energy: -39.351 bonds (distance) P-C4' energy: -15.414 flat angles C4'-P-C4' energy: -35.443 flat angles P-C4'-P energy: -28.186 tors. eta vs tors. theta energy: -42.277 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 109 Temperature: 1.250000 Total energy: -548.717758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.717758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.717758 (E_RNA) where: Base-Base interactions energy: -387.220 where: short stacking energy: -149.065 Base-Backbone interact. energy: 1.451 local terms energy: -162.948606 where: bonds (distance) C4'-P energy: -38.837 bonds (distance) P-C4' energy: -15.181 flat angles C4'-P-C4' energy: -35.093 flat angles P-C4'-P energy: -28.804 tors. eta vs tors. theta energy: -45.033 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 109 Temperature: 1.300000 Total energy: -547.061219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.061219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.061219 (E_RNA) where: Base-Base interactions energy: -387.645 where: short stacking energy: -151.600 Base-Backbone interact. energy: 1.369 local terms energy: -160.785016 where: bonds (distance) C4'-P energy: -38.552 bonds (distance) P-C4' energy: -13.713 flat angles C4'-P-C4' energy: -35.348 flat angles P-C4'-P energy: -27.264 tors. eta vs tors. theta energy: -45.909 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 109 Temperature: 1.350000 Total energy: -546.808483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.808483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.808483 (E_RNA) where: Base-Base interactions energy: -389.445 where: short stacking energy: -152.556 Base-Backbone interact. energy: 0.862 local terms energy: -158.226253 where: bonds (distance) C4'-P energy: -39.173 bonds (distance) P-C4' energy: -15.421 flat angles C4'-P-C4' energy: -32.507 flat angles P-C4'-P energy: -26.867 tors. eta vs tors. theta energy: -44.258 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 110 Temperature: 0.900000 Total energy: -559.427197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.427197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.427197 (E_RNA) where: Base-Base interactions energy: -398.583 where: short stacking energy: -155.187 Base-Backbone interact. energy: 1.412 local terms energy: -162.255507 where: bonds (distance) C4'-P energy: -39.769 bonds (distance) P-C4' energy: -14.498 flat angles C4'-P-C4' energy: -35.492 flat angles P-C4'-P energy: -27.340 tors. eta vs tors. theta energy: -45.158 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 110 Temperature: 0.950000 Total energy: -560.941717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.941717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.941717 (E_RNA) where: Base-Base interactions energy: -400.891 where: short stacking energy: -155.787 Base-Backbone interact. energy: 0.938 local terms energy: -160.988619 where: bonds (distance) C4'-P energy: -37.247 bonds (distance) P-C4' energy: -15.657 flat angles C4'-P-C4' energy: -35.657 flat angles P-C4'-P energy: -29.331 tors. eta vs tors. theta energy: -43.097 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 110 Temperature: 1.000000 Total energy: -561.324435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.324435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.324435 (E_RNA) where: Base-Base interactions energy: -399.848 where: short stacking energy: -154.611 Base-Backbone interact. energy: -0.008 local terms energy: -161.468907 where: bonds (distance) C4'-P energy: -39.459 bonds (distance) P-C4' energy: -15.421 flat angles C4'-P-C4' energy: -36.188 flat angles P-C4'-P energy: -27.558 tors. eta vs tors. theta energy: -42.844 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 110 Temperature: 1.050000 Total energy: -553.119190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.119190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.119190 (E_RNA) where: Base-Base interactions energy: -397.175 where: short stacking energy: -146.661 Base-Backbone interact. energy: 1.443 local terms energy: -157.387097 where: bonds (distance) C4'-P energy: -39.421 bonds (distance) P-C4' energy: -15.389 flat angles C4'-P-C4' energy: -33.852 flat angles P-C4'-P energy: -26.610 tors. eta vs tors. theta energy: -42.114 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 110 Temperature: 1.100000 Total energy: -545.925010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.925010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.925010 (E_RNA) where: Base-Base interactions energy: -389.544 where: short stacking energy: -147.509 Base-Backbone interact. energy: 1.422 local terms energy: -157.803226 where: bonds (distance) C4'-P energy: -39.777 bonds (distance) P-C4' energy: -15.135 flat angles C4'-P-C4' energy: -35.141 flat angles P-C4'-P energy: -25.673 tors. eta vs tors. theta energy: -42.077 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 110 Temperature: 1.150000 Total energy: -549.225838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.225838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.225838 (E_RNA) where: Base-Base interactions energy: -391.356 where: short stacking energy: -149.223 Base-Backbone interact. energy: 1.454 local terms energy: -159.323597 where: bonds (distance) C4'-P energy: -39.876 bonds (distance) P-C4' energy: -13.486 flat angles C4'-P-C4' energy: -36.308 flat angles P-C4'-P energy: -27.157 tors. eta vs tors. theta energy: -42.496 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 110 Temperature: 1.200000 Total energy: -555.070500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.070500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.070500 (E_RNA) where: Base-Base interactions energy: -390.755 where: short stacking energy: -156.087 Base-Backbone interact. energy: 1.450 local terms energy: -165.765370 where: bonds (distance) C4'-P energy: -39.591 bonds (distance) P-C4' energy: -14.948 flat angles C4'-P-C4' energy: -35.407 flat angles P-C4'-P energy: -29.368 tors. eta vs tors. theta energy: -46.451 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 110 Temperature: 1.250000 Total energy: -550.876999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.876999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.876999 (E_RNA) where: Base-Base interactions energy: -401.233 where: short stacking energy: -149.105 Base-Backbone interact. energy: 1.419 local terms energy: -151.062797 where: bonds (distance) C4'-P energy: -39.760 bonds (distance) P-C4' energy: -14.350 flat angles C4'-P-C4' energy: -29.835 flat angles P-C4'-P energy: -26.360 tors. eta vs tors. theta energy: -40.757 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 110 Temperature: 1.300000 Total energy: -546.918662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.918662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.918662 (E_RNA) where: Base-Base interactions energy: -393.678 where: short stacking energy: -147.133 Base-Backbone interact. energy: 1.512 local terms energy: -154.752310 where: bonds (distance) C4'-P energy: -37.984 bonds (distance) P-C4' energy: -14.047 flat angles C4'-P-C4' energy: -32.836 flat angles P-C4'-P energy: -26.895 tors. eta vs tors. theta energy: -42.990 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 110 Temperature: 1.350000 Total energy: -546.431170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.431170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.431170 (E_RNA) where: Base-Base interactions energy: -389.985 where: short stacking energy: -146.457 Base-Backbone interact. energy: 1.453 local terms energy: -157.898966 where: bonds (distance) C4'-P energy: -39.247 bonds (distance) P-C4' energy: -14.218 flat angles C4'-P-C4' energy: -34.909 flat angles P-C4'-P energy: -27.425 tors. eta vs tors. theta energy: -42.100 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 111 Temperature: 0.900000 Total energy: -557.962993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.962993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.962993 (E_RNA) where: Base-Base interactions energy: -399.602 where: short stacking energy: -153.269 Base-Backbone interact. energy: 1.222 local terms energy: -159.582467 where: bonds (distance) C4'-P energy: -38.394 bonds (distance) P-C4' energy: -15.403 flat angles C4'-P-C4' energy: -36.235 flat angles P-C4'-P energy: -27.721 tors. eta vs tors. theta energy: -41.830 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 111 Temperature: 0.950000 Total energy: -557.459088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.459088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.459088 (E_RNA) where: Base-Base interactions energy: -398.498 where: short stacking energy: -153.025 Base-Backbone interact. energy: 1.409 local terms energy: -160.370229 where: bonds (distance) C4'-P energy: -39.653 bonds (distance) P-C4' energy: -14.737 flat angles C4'-P-C4' energy: -36.728 flat angles P-C4'-P energy: -28.537 tors. eta vs tors. theta energy: -40.715 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 111 Temperature: 1.000000 Total energy: -564.275917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.275917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.275917 (E_RNA) where: Base-Base interactions energy: -402.066 where: short stacking energy: -154.420 Base-Backbone interact. energy: 0.581 local terms energy: -162.790898 where: bonds (distance) C4'-P energy: -39.289 bonds (distance) P-C4' energy: -14.350 flat angles C4'-P-C4' energy: -36.535 flat angles P-C4'-P energy: -29.271 tors. eta vs tors. theta energy: -43.346 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 111 Temperature: 1.050000 Total energy: -550.335840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.335840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.335840 (E_RNA) where: Base-Base interactions energy: -391.149 where: short stacking energy: -152.342 Base-Backbone interact. energy: 1.362 local terms energy: -160.549375 where: bonds (distance) C4'-P energy: -37.707 bonds (distance) P-C4' energy: -14.356 flat angles C4'-P-C4' energy: -36.378 flat angles P-C4'-P energy: -29.403 tors. eta vs tors. theta energy: -42.706 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 111 Temperature: 1.100000 Total energy: -550.523255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.523255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.523255 (E_RNA) where: Base-Base interactions energy: -393.299 where: short stacking energy: -144.088 Base-Backbone interact. energy: 1.253 local terms energy: -158.477165 where: bonds (distance) C4'-P energy: -38.266 bonds (distance) P-C4' energy: -15.135 flat angles C4'-P-C4' energy: -35.107 flat angles P-C4'-P energy: -28.943 tors. eta vs tors. theta energy: -41.026 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 111 Temperature: 1.150000 Total energy: -547.886457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.886457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.886457 (E_RNA) where: Base-Base interactions energy: -390.999 where: short stacking energy: -149.145 Base-Backbone interact. energy: 1.397 local terms energy: -158.284395 where: bonds (distance) C4'-P energy: -38.286 bonds (distance) P-C4' energy: -14.498 flat angles C4'-P-C4' energy: -35.095 flat angles P-C4'-P energy: -27.660 tors. eta vs tors. theta energy: -42.745 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 111 Temperature: 1.200000 Total energy: -548.120864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.120864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.120864 (E_RNA) where: Base-Base interactions energy: -390.394 where: short stacking energy: -151.802 Base-Backbone interact. energy: 1.421 local terms energy: -159.148079 where: bonds (distance) C4'-P energy: -39.574 bonds (distance) P-C4' energy: -14.958 flat angles C4'-P-C4' energy: -34.351 flat angles P-C4'-P energy: -26.936 tors. eta vs tors. theta energy: -43.328 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 111 Temperature: 1.250000 Total energy: -555.691882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.691882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.691882 (E_RNA) where: Base-Base interactions energy: -398.238 where: short stacking energy: -152.254 Base-Backbone interact. energy: 1.451 local terms energy: -158.904403 where: bonds (distance) C4'-P energy: -37.309 bonds (distance) P-C4' energy: -14.476 flat angles C4'-P-C4' energy: -36.374 flat angles P-C4'-P energy: -28.630 tors. eta vs tors. theta energy: -42.115 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 111 Temperature: 1.300000 Total energy: -551.212034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.212034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.212034 (E_RNA) where: Base-Base interactions energy: -394.803 where: short stacking energy: -144.135 Base-Backbone interact. energy: 2.624 local terms energy: -159.033882 where: bonds (distance) C4'-P energy: -39.475 bonds (distance) P-C4' energy: -14.930 flat angles C4'-P-C4' energy: -34.738 flat angles P-C4'-P energy: -26.177 tors. eta vs tors. theta energy: -43.714 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 111 Temperature: 1.350000 Total energy: -538.086844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.086844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.086844 (E_RNA) where: Base-Base interactions energy: -386.614 where: short stacking energy: -144.514 Base-Backbone interact. energy: 1.416 local terms energy: -152.888468 where: bonds (distance) C4'-P energy: -37.077 bonds (distance) P-C4' energy: -15.647 flat angles C4'-P-C4' energy: -33.333 flat angles P-C4'-P energy: -26.122 tors. eta vs tors. theta energy: -40.710 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 112 Temperature: 0.900000 Total energy: -552.182988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.182988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.182988 (E_RNA) where: Base-Base interactions energy: -391.900 where: short stacking energy: -155.877 Base-Backbone interact. energy: 1.373 local terms energy: -161.655914 where: bonds (distance) C4'-P energy: -39.744 bonds (distance) P-C4' energy: -15.181 flat angles C4'-P-C4' energy: -35.364 flat angles P-C4'-P energy: -29.033 tors. eta vs tors. theta energy: -42.334 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 112 Temperature: 0.950000 Total energy: -556.055263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.055263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.055263 (E_RNA) where: Base-Base interactions energy: -397.083 where: short stacking energy: -154.559 Base-Backbone interact. energy: 2.593 local terms energy: -161.565057 where: bonds (distance) C4'-P energy: -39.690 bonds (distance) P-C4' energy: -14.642 flat angles C4'-P-C4' energy: -36.425 flat angles P-C4'-P energy: -27.575 tors. eta vs tors. theta energy: -43.233 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 112 Temperature: 1.000000 Total energy: -547.840006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.840006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.840006 (E_RNA) where: Base-Base interactions energy: -388.002 where: short stacking energy: -152.344 Base-Backbone interact. energy: 1.337 local terms energy: -161.175467 where: bonds (distance) C4'-P energy: -39.467 bonds (distance) P-C4' energy: -15.392 flat angles C4'-P-C4' energy: -36.047 flat angles P-C4'-P energy: -29.350 tors. eta vs tors. theta energy: -40.920 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 112 Temperature: 1.050000 Total energy: -555.550081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.550081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.550081 (E_RNA) where: Base-Base interactions energy: -391.715 where: short stacking energy: -150.450 Base-Backbone interact. energy: 1.293 local terms energy: -165.127493 where: bonds (distance) C4'-P energy: -39.359 bonds (distance) P-C4' energy: -15.392 flat angles C4'-P-C4' energy: -34.781 flat angles P-C4'-P energy: -29.020 tors. eta vs tors. theta energy: -46.574 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 112 Temperature: 1.100000 Total energy: -557.024006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.024006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.024006 (E_RNA) where: Base-Base interactions energy: -395.971 where: short stacking energy: -152.879 Base-Backbone interact. energy: -0.170 local terms energy: -160.882557 where: bonds (distance) C4'-P energy: -37.889 bonds (distance) P-C4' energy: -15.417 flat angles C4'-P-C4' energy: -35.008 flat angles P-C4'-P energy: -28.292 tors. eta vs tors. theta energy: -44.276 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 112 Temperature: 1.150000 Total energy: -539.512629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.512629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.512629 (E_RNA) where: Base-Base interactions energy: -385.066 where: short stacking energy: -148.901 Base-Backbone interact. energy: 1.435 local terms energy: -155.881619 where: bonds (distance) C4'-P energy: -38.449 bonds (distance) P-C4' energy: -15.417 flat angles C4'-P-C4' energy: -35.003 flat angles P-C4'-P energy: -27.653 tors. eta vs tors. theta energy: -39.359 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 112 Temperature: 1.200000 Total energy: -549.485750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.485750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.485750 (E_RNA) where: Base-Base interactions energy: -391.075 where: short stacking energy: -150.530 Base-Backbone interact. energy: 1.444 local terms energy: -159.854605 where: bonds (distance) C4'-P energy: -39.475 bonds (distance) P-C4' energy: -13.946 flat angles C4'-P-C4' energy: -36.276 flat angles P-C4'-P energy: -28.725 tors. eta vs tors. theta energy: -41.433 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 112 Temperature: 1.250000 Total energy: -539.948719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.948719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.948719 (E_RNA) where: Base-Base interactions energy: -383.613 where: short stacking energy: -144.678 Base-Backbone interact. energy: 1.358 local terms energy: -157.693259 where: bonds (distance) C4'-P energy: -38.738 bonds (distance) P-C4' energy: -13.141 flat angles C4'-P-C4' energy: -36.288 flat angles P-C4'-P energy: -28.226 tors. eta vs tors. theta energy: -41.300 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 112 Temperature: 1.300000 Total energy: -544.936825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.936825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.936825 (E_RNA) where: Base-Base interactions energy: -389.902 where: short stacking energy: -150.498 Base-Backbone interact. energy: 1.455 local terms energy: -156.489967 where: bonds (distance) C4'-P energy: -34.539 bonds (distance) P-C4' energy: -15.188 flat angles C4'-P-C4' energy: -34.851 flat angles P-C4'-P energy: -28.415 tors. eta vs tors. theta energy: -43.497 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 112 Temperature: 1.350000 Total energy: -533.323218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.323218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.323218 (E_RNA) where: Base-Base interactions energy: -383.340 where: short stacking energy: -139.757 Base-Backbone interact. energy: 1.345 local terms energy: -151.328122 where: bonds (distance) C4'-P energy: -39.165 bonds (distance) P-C4' energy: -12.260 flat angles C4'-P-C4' energy: -35.036 flat angles P-C4'-P energy: -26.483 tors. eta vs tors. theta energy: -38.384 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 113 Temperature: 0.900000 Total energy: -560.340429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.340429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.340429 (E_RNA) where: Base-Base interactions energy: -397.909 where: short stacking energy: -156.953 Base-Backbone interact. energy: 1.386 local terms energy: -163.817077 where: bonds (distance) C4'-P energy: -37.468 bonds (distance) P-C4' energy: -15.417 flat angles C4'-P-C4' energy: -35.143 flat angles P-C4'-P energy: -29.278 tors. eta vs tors. theta energy: -46.511 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 113 Temperature: 0.950000 Total energy: -554.899596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.899596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.899596 (E_RNA) where: Base-Base interactions energy: -396.964 where: short stacking energy: -153.373 Base-Backbone interact. energy: 1.398 local terms energy: -159.333784 where: bonds (distance) C4'-P energy: -38.721 bonds (distance) P-C4' energy: -13.377 flat angles C4'-P-C4' energy: -36.179 flat angles P-C4'-P energy: -26.169 tors. eta vs tors. theta energy: -44.887 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 113 Temperature: 1.000000 Total energy: -555.716004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.716004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.716004 (E_RNA) where: Base-Base interactions energy: -393.062 where: short stacking energy: -155.334 Base-Backbone interact. energy: 1.433 local terms energy: -164.087605 where: bonds (distance) C4'-P energy: -38.246 bonds (distance) P-C4' energy: -15.414 flat angles C4'-P-C4' energy: -35.069 flat angles P-C4'-P energy: -28.061 tors. eta vs tors. theta energy: -47.297 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 113 Temperature: 1.050000 Total energy: -555.652377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.652377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.652377 (E_RNA) where: Base-Base interactions energy: -390.318 where: short stacking energy: -155.429 Base-Backbone interact. energy: 1.236 local terms energy: -166.570721 where: bonds (distance) C4'-P energy: -39.893 bonds (distance) P-C4' energy: -15.184 flat angles C4'-P-C4' energy: -36.519 flat angles P-C4'-P energy: -29.480 tors. eta vs tors. theta energy: -45.494 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 113 Temperature: 1.100000 Total energy: -549.085830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.085830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.085830 (E_RNA) where: Base-Base interactions energy: -390.989 where: short stacking energy: -150.509 Base-Backbone interact. energy: 1.407 local terms energy: -159.503689 where: bonds (distance) C4'-P energy: -38.170 bonds (distance) P-C4' energy: -15.647 flat angles C4'-P-C4' energy: -35.810 flat angles P-C4'-P energy: -27.774 tors. eta vs tors. theta energy: -42.103 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 113 Temperature: 1.150000 Total energy: -545.884476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.884476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.884476 (E_RNA) where: Base-Base interactions energy: -386.345 where: short stacking energy: -143.712 Base-Backbone interact. energy: 0.594 local terms energy: -160.133157 where: bonds (distance) C4'-P energy: -39.574 bonds (distance) P-C4' energy: -15.184 flat angles C4'-P-C4' energy: -36.427 flat angles P-C4'-P energy: -27.333 tors. eta vs tors. theta energy: -41.614 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 113 Temperature: 1.200000 Total energy: -550.239652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.239652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.239652 (E_RNA) where: Base-Base interactions energy: -396.056 where: short stacking energy: -157.330 Base-Backbone interact. energy: 1.451 local terms energy: -155.634931 where: bonds (distance) C4'-P energy: -37.930 bonds (distance) P-C4' energy: -15.417 flat angles C4'-P-C4' energy: -34.185 flat angles P-C4'-P energy: -22.182 tors. eta vs tors. theta energy: -45.920 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 113 Temperature: 1.250000 Total energy: -548.595769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.595769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.595769 (E_RNA) where: Base-Base interactions energy: -393.831 where: short stacking energy: -153.042 Base-Backbone interact. energy: 1.451 local terms energy: -156.215792 where: bonds (distance) C4'-P energy: -36.619 bonds (distance) P-C4' energy: -14.734 flat angles C4'-P-C4' energy: -36.352 flat angles P-C4'-P energy: -24.695 tors. eta vs tors. theta energy: -43.816 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 113 Temperature: 1.300000 Total energy: -548.588059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.588059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.588059 (E_RNA) where: Base-Base interactions energy: -391.889 where: short stacking energy: -148.270 Base-Backbone interact. energy: 1.452 local terms energy: -158.151829 where: bonds (distance) C4'-P energy: -38.519 bonds (distance) P-C4' energy: -14.899 flat angles C4'-P-C4' energy: -36.106 flat angles P-C4'-P energy: -27.043 tors. eta vs tors. theta energy: -41.585 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 113 Temperature: 1.350000 Total energy: -552.847159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.847159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.847159 (E_RNA) where: Base-Base interactions energy: -394.754 where: short stacking energy: -152.663 Base-Backbone interact. energy: 1.554 local terms energy: -159.646902 where: bonds (distance) C4'-P energy: -37.124 bonds (distance) P-C4' energy: -15.160 flat angles C4'-P-C4' energy: -35.469 flat angles P-C4'-P energy: -27.495 tors. eta vs tors. theta energy: -44.399 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 114 Temperature: 0.900000 Total energy: -557.455777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.455777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.455777 (E_RNA) where: Base-Base interactions energy: -396.108 where: short stacking energy: -158.249 Base-Backbone interact. energy: 1.456 local terms energy: -162.804681 where: bonds (distance) C4'-P energy: -38.279 bonds (distance) P-C4' energy: -14.963 flat angles C4'-P-C4' energy: -36.008 flat angles P-C4'-P energy: -28.051 tors. eta vs tors. theta energy: -45.503 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 114 Temperature: 0.950000 Total energy: -557.398921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.398921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.398921 (E_RNA) where: Base-Base interactions energy: -396.762 where: short stacking energy: -153.948 Base-Backbone interact. energy: 1.418 local terms energy: -162.055216 where: bonds (distance) C4'-P energy: -38.953 bonds (distance) P-C4' energy: -15.653 flat angles C4'-P-C4' energy: -35.841 flat angles P-C4'-P energy: -27.155 tors. eta vs tors. theta energy: -44.452 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 114 Temperature: 1.000000 Total energy: -559.161709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.161709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.161709 (E_RNA) where: Base-Base interactions energy: -395.388 where: short stacking energy: -155.309 Base-Backbone interact. energy: 0.528 local terms energy: -164.301855 where: bonds (distance) C4'-P energy: -39.003 bonds (distance) P-C4' energy: -14.709 flat angles C4'-P-C4' energy: -36.462 flat angles P-C4'-P energy: -27.954 tors. eta vs tors. theta energy: -46.173 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 114 Temperature: 1.050000 Total energy: -558.120954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.120954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.120954 (E_RNA) where: Base-Base interactions energy: -398.684 where: short stacking energy: -154.551 Base-Backbone interact. energy: 1.304 local terms energy: -160.740231 where: bonds (distance) C4'-P energy: -36.147 bonds (distance) P-C4' energy: -14.874 flat angles C4'-P-C4' energy: -35.576 flat angles P-C4'-P energy: -29.317 tors. eta vs tors. theta energy: -44.826 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 114 Temperature: 1.100000 Total energy: -553.841150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.841150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.841150 (E_RNA) where: Base-Base interactions energy: -392.749 where: short stacking energy: -150.622 Base-Backbone interact. energy: 1.449 local terms energy: -162.541190 where: bonds (distance) C4'-P energy: -39.131 bonds (distance) P-C4' energy: -15.417 flat angles C4'-P-C4' energy: -36.340 flat angles P-C4'-P energy: -27.869 tors. eta vs tors. theta energy: -43.784 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 114 Temperature: 1.150000 Total energy: -551.132265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.132265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.132265 (E_RNA) where: Base-Base interactions energy: -391.450 where: short stacking energy: -153.741 Base-Backbone interact. energy: 1.388 local terms energy: -161.070577 where: bonds (distance) C4'-P energy: -38.630 bonds (distance) P-C4' energy: -14.240 flat angles C4'-P-C4' energy: -36.191 flat angles P-C4'-P energy: -28.755 tors. eta vs tors. theta energy: -43.254 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 114 Temperature: 1.200000 Total energy: -547.379865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.379865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.379865 (E_RNA) where: Base-Base interactions energy: -384.539 where: short stacking energy: -151.617 Base-Backbone interact. energy: 1.456 local terms energy: -164.297109 where: bonds (distance) C4'-P energy: -39.219 bonds (distance) P-C4' energy: -13.828 flat angles C4'-P-C4' energy: -35.428 flat angles P-C4'-P energy: -29.286 tors. eta vs tors. theta energy: -46.537 Dist. restrs. and SS energy: 0.000 (S_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: 114 Temperature: 1.250000 Total energy: -551.143892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.143892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.143892 (E_RNA) where: Base-Base interactions energy: -392.647 where: short stacking energy: -153.769 Base-Backbone interact. energy: 1.457 local terms energy: -159.954015 where: bonds (distance) C4'-P energy: -39.467 bonds (distance) P-C4' energy: -14.476 flat angles C4'-P-C4' energy: -33.935 flat angles P-C4'-P energy: -27.376 tors. eta vs tors. theta energy: -44.700 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 114 Temperature: 1.300000 Total energy: -540.495657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.495657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.495657 (E_RNA) where: Base-Base interactions energy: -384.910 where: short stacking energy: -143.081 Base-Backbone interact. energy: 1.106 local terms energy: -156.691852 where: bonds (distance) C4'-P energy: -38.510 bonds (distance) P-C4' energy: -14.902 flat angles C4'-P-C4' energy: -33.378 flat angles P-C4'-P energy: -27.996 tors. eta vs tors. theta energy: -41.906 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 114 Temperature: 1.350000 Total energy: -543.859830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.859830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.859830 (E_RNA) where: Base-Base interactions energy: -388.951 where: short stacking energy: -145.836 Base-Backbone interact. energy: 1.492 local terms energy: -156.401181 where: bonds (distance) C4'-P energy: -37.984 bonds (distance) P-C4' energy: -14.283 flat angles C4'-P-C4' energy: -35.516 flat angles P-C4'-P energy: -28.908 tors. eta vs tors. theta energy: -39.710 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 115 Temperature: 0.900000 Total energy: -554.157207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.157207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.157207 (E_RNA) where: Base-Base interactions energy: -392.858 where: short stacking energy: -151.782 Base-Backbone interact. energy: 1.454 local terms energy: -162.753536 where: bonds (distance) C4'-P energy: -39.591 bonds (distance) P-C4' energy: -14.967 flat angles C4'-P-C4' energy: -35.033 flat angles P-C4'-P energy: -28.796 tors. eta vs tors. theta energy: -44.367 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 115 Temperature: 0.950000 Total energy: -558.246868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.246868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.246868 (E_RNA) where: Base-Base interactions energy: -399.431 where: short stacking energy: -152.427 Base-Backbone interact. energy: 1.559 local terms energy: -160.374906 where: bonds (distance) C4'-P energy: -38.635 bonds (distance) P-C4' energy: -15.421 flat angles C4'-P-C4' energy: -35.023 flat angles P-C4'-P energy: -28.684 tors. eta vs tors. theta energy: -42.612 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 115 Temperature: 1.000000 Total energy: -556.050670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.050670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.050670 (E_RNA) where: Base-Base interactions energy: -395.954 where: short stacking energy: -157.607 Base-Backbone interact. energy: 1.398 local terms energy: -161.494323 where: bonds (distance) C4'-P energy: -38.391 bonds (distance) P-C4' energy: -14.343 flat angles C4'-P-C4' energy: -34.672 flat angles P-C4'-P energy: -28.159 tors. eta vs tors. theta energy: -45.929 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 115 Temperature: 1.050000 Total energy: -551.216998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.216998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.216998 (E_RNA) where: Base-Base interactions energy: -392.423 where: short stacking energy: -151.555 Base-Backbone interact. energy: 1.447 local terms energy: -160.241192 where: bonds (distance) C4'-P energy: -37.504 bonds (distance) P-C4' energy: -15.181 flat angles C4'-P-C4' energy: -33.875 flat angles P-C4'-P energy: -28.785 tors. eta vs tors. theta energy: -44.897 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 115 Temperature: 1.100000 Total energy: -557.942859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.942859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.942859 (E_RNA) where: Base-Base interactions energy: -397.463 where: short stacking energy: -154.369 Base-Backbone interact. energy: 1.454 local terms energy: -161.934591 where: bonds (distance) C4'-P energy: -38.374 bonds (distance) P-C4' energy: -15.421 flat angles C4'-P-C4' energy: -36.818 flat angles P-C4'-P energy: -28.402 tors. eta vs tors. theta energy: -42.920 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 115 Temperature: 1.150000 Total energy: -556.778441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.778441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.778441 (E_RNA) where: Base-Base interactions energy: -396.451 where: short stacking energy: -154.465 Base-Backbone interact. energy: 1.033 local terms energy: -161.360442 where: bonds (distance) C4'-P energy: -38.266 bonds (distance) P-C4' energy: -15.184 flat angles C4'-P-C4' energy: -36.397 flat angles P-C4'-P energy: -28.987 tors. eta vs tors. theta energy: -42.526 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 115 Temperature: 1.200000 Total energy: -551.545194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.545194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.545194 (E_RNA) where: Base-Base interactions energy: -391.103 where: short stacking energy: -152.063 Base-Backbone interact. energy: 1.364 local terms energy: -161.806036 where: bonds (distance) C4'-P energy: -39.119 bonds (distance) P-C4' energy: -15.421 flat angles C4'-P-C4' energy: -36.413 flat angles P-C4'-P energy: -26.935 tors. eta vs tors. theta energy: -43.917 Dist. restrs. and SS energy: 0.000 (S_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: 115 Temperature: 1.250000 Total energy: -543.732521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.732521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.732521 (E_RNA) where: Base-Base interactions energy: -389.607 where: short stacking energy: -148.690 Base-Backbone interact. energy: 1.355 local terms energy: -155.481046 where: bonds (distance) C4'-P energy: -38.212 bonds (distance) P-C4' energy: -14.286 flat angles C4'-P-C4' energy: -34.193 flat angles P-C4'-P energy: -27.161 tors. eta vs tors. theta energy: -41.628 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 115 Temperature: 1.300000 Total energy: -540.532995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.532995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.532995 (E_RNA) where: Base-Base interactions energy: -385.699 where: short stacking energy: -150.100 Base-Backbone interact. energy: 1.453 local terms energy: -156.287026 where: bonds (distance) C4'-P energy: -35.741 bonds (distance) P-C4' energy: -14.240 flat angles C4'-P-C4' energy: -34.870 flat angles P-C4'-P energy: -28.167 tors. eta vs tors. theta energy: -43.269 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 115 Temperature: 1.350000 Total energy: -539.355734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.355734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.355734 (E_RNA) where: Base-Base interactions energy: -382.040 where: short stacking energy: -142.480 Base-Backbone interact. energy: 1.424 local terms energy: -158.739301 where: bonds (distance) C4'-P energy: -38.942 bonds (distance) P-C4' energy: -14.706 flat angles C4'-P-C4' energy: -36.018 flat angles P-C4'-P energy: -27.651 tors. eta vs tors. theta energy: -41.423 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 116 Temperature: 0.900000 Total energy: -550.064480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.064480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.064480 (E_RNA) where: Base-Base interactions energy: -391.815 where: short stacking energy: -142.161 Base-Backbone interact. energy: 0.635 local terms energy: -158.885232 where: bonds (distance) C4'-P energy: -39.475 bonds (distance) P-C4' energy: -14.967 flat angles C4'-P-C4' energy: -36.432 flat angles P-C4'-P energy: -28.384 tors. eta vs tors. theta energy: -39.627 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 116 Temperature: 0.950000 Total energy: -546.704914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.704914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.704914 (E_RNA) where: Base-Base interactions energy: -385.850 where: short stacking energy: -148.278 Base-Backbone interact. energy: 1.449 local terms energy: -162.304142 where: bonds (distance) C4'-P energy: -39.769 bonds (distance) P-C4' energy: -15.650 flat angles C4'-P-C4' energy: -36.294 flat angles P-C4'-P energy: -27.901 tors. eta vs tors. theta energy: -42.691 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 116 Temperature: 1.000000 Total energy: -552.733105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.733105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.733105 (E_RNA) where: Base-Base interactions energy: -397.353 where: short stacking energy: -147.994 Base-Backbone interact. energy: 0.348 local terms energy: -155.728073 where: bonds (distance) C4'-P energy: -37.240 bonds (distance) P-C4' energy: -15.160 flat angles C4'-P-C4' energy: -32.971 flat angles P-C4'-P energy: -25.560 tors. eta vs tors. theta energy: -44.797 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 116 Temperature: 1.050000 Total energy: -549.029351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.029351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.029351 (E_RNA) where: Base-Base interactions energy: -392.718 where: short stacking energy: -148.380 Base-Backbone interact. energy: 1.451 local terms energy: -157.762826 where: bonds (distance) C4'-P energy: -38.217 bonds (distance) P-C4' energy: -15.660 flat angles C4'-P-C4' energy: -33.144 flat angles P-C4'-P energy: -27.863 tors. eta vs tors. theta energy: -42.879 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 116 Temperature: 1.100000 Total energy: -553.365404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.365404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.365404 (E_RNA) where: Base-Base interactions energy: -394.411 where: short stacking energy: -153.592 Base-Backbone interact. energy: 1.439 local terms energy: -160.393450 where: bonds (distance) C4'-P energy: -39.343 bonds (distance) P-C4' energy: -14.353 flat angles C4'-P-C4' energy: -36.407 flat angles P-C4'-P energy: -27.103 tors. eta vs tors. theta energy: -43.188 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 116 Temperature: 1.150000 Total energy: -551.754985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.754985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.754985 (E_RNA) where: Base-Base interactions energy: -398.214 where: short stacking energy: -151.400 Base-Backbone interact. energy: 1.736 local terms energy: -155.277467 where: bonds (distance) C4'-P energy: -38.449 bonds (distance) P-C4' energy: -14.280 flat angles C4'-P-C4' energy: -35.449 flat angles P-C4'-P energy: -25.347 tors. eta vs tors. theta energy: -41.753 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 116 Temperature: 1.200000 Total energy: -548.598676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.598676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.598676 (E_RNA) where: Base-Base interactions energy: -390.756 where: short stacking energy: -152.262 Base-Backbone interact. energy: 1.386 local terms energy: -159.228977 where: bonds (distance) C4'-P energy: -39.769 bonds (distance) P-C4' energy: -14.433 flat angles C4'-P-C4' energy: -33.410 flat angles P-C4'-P energy: -29.126 tors. eta vs tors. theta energy: -42.492 Dist. restrs. and SS energy: 0.000 (S_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: 116 Temperature: 1.250000 Total energy: -554.736675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.736675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.736675 (E_RNA) where: Base-Base interactions energy: -394.254 where: short stacking energy: -153.531 Base-Backbone interact. energy: 1.440 local terms energy: -161.922802 where: bonds (distance) C4'-P energy: -38.676 bonds (distance) P-C4' energy: -14.973 flat angles C4'-P-C4' energy: -35.386 flat angles P-C4'-P energy: -26.048 tors. eta vs tors. theta energy: -46.840 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 116 Temperature: 1.300000 Total energy: -544.228059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.228059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.228059 (E_RNA) where: Base-Base interactions energy: -393.265 where: short stacking energy: -148.060 Base-Backbone interact. energy: 1.443 local terms energy: -152.405620 where: bonds (distance) C4'-P energy: -36.680 bonds (distance) P-C4' energy: -14.930 flat angles C4'-P-C4' energy: -35.072 flat angles P-C4'-P energy: -25.349 tors. eta vs tors. theta energy: -40.374 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 116 Temperature: 1.350000 Total energy: -548.276886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.276886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.276886 (E_RNA) where: Base-Base interactions energy: -394.796 where: short stacking energy: -151.205 Base-Backbone interact. energy: 2.287 local terms energy: -155.767773 where: bonds (distance) C4'-P energy: -38.987 bonds (distance) P-C4' energy: -11.994 flat angles C4'-P-C4' energy: -34.818 flat angles P-C4'-P energy: -28.656 tors. eta vs tors. theta energy: -41.313 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 117 Temperature: 0.900000 Total energy: -552.822096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.822096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.822096 (E_RNA) where: Base-Base interactions energy: -398.883 where: short stacking energy: -148.908 Base-Backbone interact. energy: 1.565 local terms energy: -155.504431 where: bonds (distance) C4'-P energy: -39.583 bonds (distance) P-C4' energy: -14.706 flat angles C4'-P-C4' energy: -33.685 flat angles P-C4'-P energy: -23.399 tors. eta vs tors. theta energy: -44.133 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 117 Temperature: 0.950000 Total energy: -555.998685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.998685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.998685 (E_RNA) where: Base-Base interactions energy: -398.757 where: short stacking energy: -151.917 Base-Backbone interact. energy: 1.363 local terms energy: -158.604295 where: bonds (distance) C4'-P energy: -38.667 bonds (distance) P-C4' energy: -14.350 flat angles C4'-P-C4' energy: -35.487 flat angles P-C4'-P energy: -26.023 tors. eta vs tors. theta energy: -44.077 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 117 Temperature: 1.000000 Total energy: -550.491373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.491373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.491373 (E_RNA) where: Base-Base interactions energy: -393.631 where: short stacking energy: -150.278 Base-Backbone interact. energy: 1.054 local terms energy: -157.914504 where: bonds (distance) C4'-P energy: -37.931 bonds (distance) P-C4' energy: -13.847 flat angles C4'-P-C4' energy: -35.350 flat angles P-C4'-P energy: -28.513 tors. eta vs tors. theta energy: -42.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 117 Temperature: 1.050000 Total energy: -549.842351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.842351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.842351 (E_RNA) where: Base-Base interactions energy: -389.185 where: short stacking energy: -150.958 Base-Backbone interact. energy: 1.447 local terms energy: -162.105084 where: bonds (distance) C4'-P energy: -39.289 bonds (distance) P-C4' energy: -15.417 flat angles C4'-P-C4' energy: -36.626 flat angles P-C4'-P energy: -29.183 tors. eta vs tors. theta energy: -41.590 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 117 Temperature: 1.100000 Total energy: -546.429757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.429757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.429757 (E_RNA) where: Base-Base interactions energy: -388.767 where: short stacking energy: -144.564 Base-Backbone interact. energy: 1.361 local terms energy: -159.024261 where: bonds (distance) C4'-P energy: -37.824 bonds (distance) P-C4' energy: -15.131 flat angles C4'-P-C4' energy: -35.356 flat angles P-C4'-P energy: -28.093 tors. eta vs tors. theta energy: -42.620 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 117 Temperature: 1.150000 Total energy: -549.221595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.221595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.221595 (E_RNA) where: Base-Base interactions energy: -390.285 where: short stacking energy: -150.860 Base-Backbone interact. energy: 1.437 local terms energy: -160.372789 where: bonds (distance) C4'-P energy: -36.938 bonds (distance) P-C4' energy: -15.417 flat angles C4'-P-C4' energy: -35.896 flat angles P-C4'-P energy: -28.358 tors. eta vs tors. theta energy: -43.764 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 117 Temperature: 1.200000 Total energy: -553.390543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.390543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.390543 (E_RNA) where: Base-Base interactions energy: -397.041 where: short stacking energy: -152.395 Base-Backbone interact. energy: 1.371 local terms energy: -157.720143 where: bonds (distance) C4'-P energy: -38.730 bonds (distance) P-C4' energy: -14.022 flat angles C4'-P-C4' energy: -34.019 flat angles P-C4'-P energy: -27.175 tors. eta vs tors. theta energy: -43.774 Dist. restrs. and SS energy: 0.000 (S_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: 117 Temperature: 1.250000 Total energy: -552.194981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.194981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.194981 (E_RNA) where: Base-Base interactions energy: -393.933 where: short stacking energy: -151.038 Base-Backbone interact. energy: 1.903 local terms energy: -160.165247 where: bonds (distance) C4'-P energy: -37.459 bonds (distance) P-C4' energy: -15.191 flat angles C4'-P-C4' energy: -36.327 flat angles P-C4'-P energy: -28.438 tors. eta vs tors. theta energy: -42.750 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 117 Temperature: 1.300000 Total energy: -535.339958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.339958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.339958 (E_RNA) where: Base-Base interactions energy: -384.247 where: short stacking energy: -143.703 Base-Backbone interact. energy: 1.439 local terms energy: -152.532023 where: bonds (distance) C4'-P energy: -37.310 bonds (distance) P-C4' energy: -13.955 flat angles C4'-P-C4' energy: -34.944 flat angles P-C4'-P energy: -28.273 tors. eta vs tors. theta energy: -38.050 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 117 Temperature: 1.350000 Total energy: -537.059720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.059720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.059720 (E_RNA) where: Base-Base interactions energy: -381.386 where: short stacking energy: -141.789 Base-Backbone interact. energy: 0.882 local terms energy: -156.556303 where: bonds (distance) C4'-P energy: -37.930 bonds (distance) P-C4' energy: -14.963 flat angles C4'-P-C4' energy: -35.392 flat angles P-C4'-P energy: -28.428 tors. eta vs tors. theta energy: -39.843 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 118 Temperature: 0.900000 Total energy: -558.237159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.237159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.237159 (E_RNA) where: Base-Base interactions energy: -400.873 where: short stacking energy: -147.834 Base-Backbone interact. energy: 1.275 local terms energy: -158.639325 where: bonds (distance) C4'-P energy: -39.281 bonds (distance) P-C4' energy: -15.160 flat angles C4'-P-C4' energy: -35.731 flat angles P-C4'-P energy: -26.948 tors. eta vs tors. theta energy: -41.520 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 118 Temperature: 0.950000 Total energy: -550.799085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.799085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.799085 (E_RNA) where: Base-Base interactions energy: -394.222 where: short stacking energy: -151.649 Base-Backbone interact. energy: 2.257 local terms energy: -158.834418 where: bonds (distance) C4'-P energy: -38.444 bonds (distance) P-C4' energy: -15.421 flat angles C4'-P-C4' energy: -35.976 flat angles P-C4'-P energy: -28.682 tors. eta vs tors. theta energy: -40.312 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 118 Temperature: 1.000000 Total energy: -555.872158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.872158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.872158 (E_RNA) where: Base-Base interactions energy: -396.795 where: short stacking energy: -149.051 Base-Backbone interact. energy: 1.451 local terms energy: -160.528401 where: bonds (distance) C4'-P energy: -39.305 bonds (distance) P-C4' energy: -14.265 flat angles C4'-P-C4' energy: -34.517 flat angles P-C4'-P energy: -28.852 tors. eta vs tors. theta energy: -43.590 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 118 Temperature: 1.050000 Total energy: -545.139624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.139624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.139624 (E_RNA) where: Base-Base interactions energy: -393.205 where: short stacking energy: -145.268 Base-Backbone interact. energy: 1.655 local terms energy: -153.590038 where: bonds (distance) C4'-P energy: -39.031 bonds (distance) P-C4' energy: -14.734 flat angles C4'-P-C4' energy: -33.233 flat angles P-C4'-P energy: -27.221 tors. eta vs tors. theta energy: -39.370 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 118 Temperature: 1.100000 Total energy: -547.469992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.469992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.469992 (E_RNA) where: Base-Base interactions energy: -393.778 where: short stacking energy: -150.338 Base-Backbone interact. energy: 2.954 local terms energy: -156.645417 where: bonds (distance) C4'-P energy: -36.448 bonds (distance) P-C4' energy: -14.286 flat angles C4'-P-C4' energy: -35.449 flat angles P-C4'-P energy: -28.969 tors. eta vs tors. theta energy: -41.493 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 118 Temperature: 1.150000 Total energy: -547.359900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.359900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.359900 (E_RNA) where: Base-Base interactions energy: -389.946 where: short stacking energy: -144.484 Base-Backbone interact. energy: 1.359 local terms energy: -158.773387 where: bonds (distance) C4'-P energy: -39.003 bonds (distance) P-C4' energy: -14.899 flat angles C4'-P-C4' energy: -36.623 flat angles P-C4'-P energy: -26.669 tors. eta vs tors. theta energy: -41.579 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 118 Temperature: 1.200000 Total energy: -546.787661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.787661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.787661 (E_RNA) where: Base-Base interactions energy: -391.264 where: short stacking energy: -142.502 Base-Backbone interact. energy: 1.334 local terms energy: -156.857654 where: bonds (distance) C4'-P energy: -39.103 bonds (distance) P-C4' energy: -14.148 flat angles C4'-P-C4' energy: -35.331 flat angles P-C4'-P energy: -28.056 tors. eta vs tors. theta energy: -40.220 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 118 Temperature: 1.250000 Total energy: -550.882952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.882952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.882952 (E_RNA) where: Base-Base interactions energy: -388.486 where: short stacking energy: -149.486 Base-Backbone interact. energy: 1.440 local terms energy: -163.837439 where: bonds (distance) C4'-P energy: -38.519 bonds (distance) P-C4' energy: -14.476 flat angles C4'-P-C4' energy: -34.800 flat angles P-C4'-P energy: -29.868 tors. eta vs tors. theta energy: -46.175 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 118 Temperature: 1.300000 Total energy: -556.079166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.079166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.079166 (E_RNA) where: Base-Base interactions energy: -399.679 where: short stacking energy: -144.693 Base-Backbone interact. energy: 1.308 local terms energy: -157.708412 where: bonds (distance) C4'-P energy: -39.715 bonds (distance) P-C4' energy: -14.343 flat angles C4'-P-C4' energy: -34.937 flat angles P-C4'-P energy: -28.426 tors. eta vs tors. theta energy: -40.287 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 118 Temperature: 1.350000 Total energy: -540.491203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.491203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.491203 (E_RNA) where: Base-Base interactions energy: -384.700 where: short stacking energy: -142.699 Base-Backbone interact. energy: 1.084 local terms energy: -156.875837 where: bonds (distance) C4'-P energy: -38.899 bonds (distance) P-C4' energy: -14.644 flat angles C4'-P-C4' energy: -35.304 flat angles P-C4'-P energy: -27.983 tors. eta vs tors. theta energy: -40.046 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 119 Temperature: 0.900000 Total energy: -562.569200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.569200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.569200 (E_RNA) where: Base-Base interactions energy: -403.200 where: short stacking energy: -156.291 Base-Backbone interact. energy: 0.884 local terms energy: -160.253431 where: bonds (distance) C4'-P energy: -38.648 bonds (distance) P-C4' energy: -15.160 flat angles C4'-P-C4' energy: -34.816 flat angles P-C4'-P energy: -29.210 tors. eta vs tors. theta energy: -42.420 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 119 Temperature: 0.950000 Total energy: -561.744696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.744696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.744696 (E_RNA) where: Base-Base interactions energy: -402.654 where: short stacking energy: -155.503 Base-Backbone interact. energy: 1.453 local terms energy: -160.543935 where: bonds (distance) C4'-P energy: -37.814 bonds (distance) P-C4' energy: -15.421 flat angles C4'-P-C4' energy: -35.392 flat angles P-C4'-P energy: -28.982 tors. eta vs tors. theta energy: -42.935 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 119 Temperature: 1.000000 Total energy: -552.203820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.203820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.203820 (E_RNA) where: Base-Base interactions energy: -394.933 where: short stacking energy: -153.326 Base-Backbone interact. energy: 1.457 local terms energy: -158.728283 where: bonds (distance) C4'-P energy: -38.490 bonds (distance) P-C4' energy: -12.188 flat angles C4'-P-C4' energy: -36.084 flat angles P-C4'-P energy: -27.238 tors. eta vs tors. theta energy: -44.729 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 119 Temperature: 1.050000 Total energy: -544.845885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.845885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.845885 (E_RNA) where: Base-Base interactions energy: -387.039 where: short stacking energy: -147.418 Base-Backbone interact. energy: 1.331 local terms energy: -159.137850 where: bonds (distance) C4'-P energy: -38.436 bonds (distance) P-C4' energy: -15.414 flat angles C4'-P-C4' energy: -35.990 flat angles P-C4'-P energy: -28.453 tors. eta vs tors. theta energy: -40.845 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 119 Temperature: 1.100000 Total energy: -548.813359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.813359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.813359 (E_RNA) where: Base-Base interactions energy: -394.689 where: short stacking energy: -149.483 Base-Backbone interact. energy: 1.592 local terms energy: -155.716324 where: bonds (distance) C4'-P energy: -38.519 bonds (distance) P-C4' energy: -13.399 flat angles C4'-P-C4' energy: -33.586 flat angles P-C4'-P energy: -29.037 tors. eta vs tors. theta energy: -41.176 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 119 Temperature: 1.150000 Total energy: -556.097275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.097275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.097275 (E_RNA) where: Base-Base interactions energy: -396.838 where: short stacking energy: -153.580 Base-Backbone interact. energy: 1.454 local terms energy: -160.713268 where: bonds (distance) C4'-P energy: -38.126 bonds (distance) P-C4' energy: -14.967 flat angles C4'-P-C4' energy: -36.239 flat angles P-C4'-P energy: -27.801 tors. eta vs tors. theta energy: -43.580 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 119 Temperature: 1.200000 Total energy: -545.679114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.679114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.679114 (E_RNA) where: Base-Base interactions energy: -393.320 where: short stacking energy: -144.301 Base-Backbone interact. energy: 1.433 local terms energy: -153.792046 where: bonds (distance) C4'-P energy: -36.742 bonds (distance) P-C4' energy: -15.650 flat angles C4'-P-C4' energy: -34.672 flat angles P-C4'-P energy: -28.436 tors. eta vs tors. theta energy: -38.292 Dist. restrs. and SS energy: 0.000 (S_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: 119 Temperature: 1.250000 Total energy: -553.337582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.337582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.337582 (E_RNA) where: Base-Base interactions energy: -395.619 where: short stacking energy: -156.370 Base-Backbone interact. energy: 1.457 local terms energy: -159.176429 where: bonds (distance) C4'-P energy: -38.788 bonds (distance) P-C4' energy: -15.417 flat angles C4'-P-C4' energy: -31.552 flat angles P-C4'-P energy: -28.843 tors. eta vs tors. theta energy: -44.576 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 119 Temperature: 1.300000 Total energy: -548.441803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.441803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.441803 (E_RNA) where: Base-Base interactions energy: -388.028 where: short stacking energy: -148.887 Base-Backbone interact. energy: 1.371 local terms energy: -161.785352 where: bonds (distance) C4'-P energy: -39.583 bonds (distance) P-C4' energy: -15.160 flat angles C4'-P-C4' energy: -33.996 flat angles P-C4'-P energy: -28.727 tors. eta vs tors. theta energy: -44.320 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 119 Temperature: 1.350000 Total energy: -546.935471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.935471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.935471 (E_RNA) where: Base-Base interactions energy: -386.711 where: short stacking energy: -148.283 Base-Backbone interact. energy: 0.326 local terms energy: -160.550455 where: bonds (distance) C4'-P energy: -39.661 bonds (distance) P-C4' energy: -14.730 flat angles C4'-P-C4' energy: -36.320 flat angles P-C4'-P energy: -27.089 tors. eta vs tors. theta energy: -42.750 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 120 Temperature: 0.900000 Total energy: -559.153421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.153421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.153421 (E_RNA) where: Base-Base interactions energy: -402.916 where: short stacking energy: -152.167 Base-Backbone interact. energy: 1.130 local terms energy: -157.367904 where: bonds (distance) C4'-P energy: -39.273 bonds (distance) P-C4' energy: -15.138 flat angles C4'-P-C4' energy: -34.358 flat angles P-C4'-P energy: -26.249 tors. eta vs tors. theta energy: -42.350 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 120 Temperature: 0.950000 Total energy: -560.217967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.217967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.217967 (E_RNA) where: Base-Base interactions energy: -402.651 where: short stacking energy: -155.502 Base-Backbone interact. energy: 1.453 local terms energy: -159.019848 where: bonds (distance) C4'-P energy: -37.852 bonds (distance) P-C4' energy: -15.188 flat angles C4'-P-C4' energy: -35.935 flat angles P-C4'-P energy: -27.224 tors. eta vs tors. theta energy: -42.820 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 120 Temperature: 1.000000 Total energy: -555.701754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.701754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.701754 (E_RNA) where: Base-Base interactions energy: -395.750 where: short stacking energy: -153.768 Base-Backbone interact. energy: 0.554 local terms energy: -160.505626 where: bonds (distance) C4'-P energy: -38.552 bonds (distance) P-C4' energy: -15.417 flat angles C4'-P-C4' energy: -34.887 flat angles P-C4'-P energy: -28.700 tors. eta vs tors. theta energy: -42.949 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 120 Temperature: 1.050000 Total energy: -558.849180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.849180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.849180 (E_RNA) where: Base-Base interactions energy: -401.433 where: short stacking energy: -155.211 Base-Backbone interact. energy: 1.448 local terms energy: -158.864077 where: bonds (distance) C4'-P energy: -39.529 bonds (distance) P-C4' energy: -14.613 flat angles C4'-P-C4' energy: -35.354 flat angles P-C4'-P energy: -27.019 tors. eta vs tors. theta energy: -42.349 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 120 Temperature: 1.100000 Total energy: -556.043384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.043384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.043384 (E_RNA) where: Base-Base interactions energy: -398.478 where: short stacking energy: -155.279 Base-Backbone interact. energy: 1.590 local terms energy: -159.155148 where: bonds (distance) C4'-P energy: -39.367 bonds (distance) P-C4' energy: -14.669 flat angles C4'-P-C4' energy: -35.373 flat angles P-C4'-P energy: -26.799 tors. eta vs tors. theta energy: -42.947 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 120 Temperature: 1.150000 Total energy: -557.446910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.446910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.446910 (E_RNA) where: Base-Base interactions energy: -399.379 where: short stacking energy: -154.507 Base-Backbone interact. energy: 0.256 local terms energy: -158.323592 where: bonds (distance) C4'-P energy: -37.301 bonds (distance) P-C4' energy: -15.421 flat angles C4'-P-C4' energy: -34.960 flat angles P-C4'-P energy: -28.049 tors. eta vs tors. theta energy: -42.593 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 120 Temperature: 1.200000 Total energy: -549.377440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.377440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.377440 (E_RNA) where: Base-Base interactions energy: -390.731 where: short stacking energy: -148.579 Base-Backbone interact. energy: 1.699 local terms energy: -160.344760 where: bonds (distance) C4'-P energy: -39.777 bonds (distance) P-C4' energy: -14.047 flat angles C4'-P-C4' energy: -35.406 flat angles P-C4'-P energy: -27.366 tors. eta vs tors. theta energy: -43.749 Dist. restrs. and SS energy: 0.000 (S_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: 120 Temperature: 1.250000 Total energy: -554.366155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.366155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.366155 (E_RNA) where: Base-Base interactions energy: -394.243 where: short stacking energy: -152.137 Base-Backbone interact. energy: 1.452 local terms energy: -161.574861 where: bonds (distance) C4'-P energy: -39.574 bonds (distance) P-C4' energy: -12.948 flat angles C4'-P-C4' energy: -36.342 flat angles P-C4'-P energy: -27.858 tors. eta vs tors. theta energy: -44.853 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 120 Temperature: 1.300000 Total energy: -545.773927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.773927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.773927 (E_RNA) where: Base-Base interactions energy: -384.360 where: short stacking energy: -146.573 Base-Backbone interact. energy: 1.443 local terms energy: -162.857127 where: bonds (distance) C4'-P energy: -38.100 bonds (distance) P-C4' energy: -14.952 flat angles C4'-P-C4' energy: -33.872 flat angles P-C4'-P energy: -29.913 tors. eta vs tors. theta energy: -46.020 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 120 Temperature: 1.350000 Total energy: -551.820486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.820486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.820486 (E_RNA) where: Base-Base interactions energy: -394.081 where: short stacking energy: -153.594 Base-Backbone interact. energy: -0.490 local terms energy: -157.248880 where: bonds (distance) C4'-P energy: -39.359 bonds (distance) P-C4' energy: -10.686 flat angles C4'-P-C4' energy: -35.545 flat angles P-C4'-P energy: -27.218 tors. eta vs tors. theta energy: -44.440 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 121 Temperature: 0.900000 Total energy: -559.590527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.590527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.590527 (E_RNA) where: Base-Base interactions energy: -396.586 where: short stacking energy: -154.390 Base-Backbone interact. energy: 0.515 local terms energy: -163.519659 where: bonds (distance) C4'-P energy: -39.806 bonds (distance) P-C4' energy: -15.647 flat angles C4'-P-C4' energy: -35.167 flat angles P-C4'-P energy: -28.835 tors. eta vs tors. theta energy: -44.064 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 121 Temperature: 0.950000 Total energy: -557.519641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.519641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.519641 (E_RNA) where: Base-Base interactions energy: -399.091 where: short stacking energy: -145.955 Base-Backbone interact. energy: 1.328 local terms energy: -159.756076 where: bonds (distance) C4'-P energy: -39.475 bonds (distance) P-C4' energy: -15.184 flat angles C4'-P-C4' energy: -35.902 flat angles P-C4'-P energy: -27.398 tors. eta vs tors. theta energy: -41.796 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 121 Temperature: 1.000000 Total energy: -558.601702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.601702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.601702 (E_RNA) where: Base-Base interactions energy: -400.294 where: short stacking energy: -145.386 Base-Backbone interact. energy: 1.404 local terms energy: -159.712280 where: bonds (distance) C4'-P energy: -38.759 bonds (distance) P-C4' energy: -15.424 flat angles C4'-P-C4' energy: -33.815 flat angles P-C4'-P energy: -29.391 tors. eta vs tors. theta energy: -42.324 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 121 Temperature: 1.050000 Total energy: -553.494671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.494671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.494671 (E_RNA) where: Base-Base interactions energy: -397.803 where: short stacking energy: -155.479 Base-Backbone interact. energy: 1.319 local terms energy: -157.010869 where: bonds (distance) C4'-P energy: -39.082 bonds (distance) P-C4' energy: -14.218 flat angles C4'-P-C4' energy: -34.821 flat angles P-C4'-P energy: -26.201 tors. eta vs tors. theta energy: -42.688 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 121 Temperature: 1.100000 Total energy: -557.468787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.468787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.468787 (E_RNA) where: Base-Base interactions energy: -397.820 where: short stacking energy: -154.786 Base-Backbone interact. energy: 1.774 local terms energy: -161.423091 where: bonds (distance) C4'-P energy: -39.057 bonds (distance) P-C4' energy: -13.660 flat angles C4'-P-C4' energy: -36.078 flat angles P-C4'-P energy: -29.669 tors. eta vs tors. theta energy: -42.959 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 121 Temperature: 1.150000 Total energy: -554.332566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.332566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.332566 (E_RNA) where: Base-Base interactions energy: -395.661 where: short stacking energy: -153.076 Base-Backbone interact. energy: 1.448 local terms energy: -160.119473 where: bonds (distance) C4'-P energy: -37.185 bonds (distance) P-C4' energy: -15.647 flat angles C4'-P-C4' energy: -35.651 flat angles P-C4'-P energy: -28.812 tors. eta vs tors. theta energy: -42.824 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 121 Temperature: 1.200000 Total energy: -546.794872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.794872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.794872 (E_RNA) where: Base-Base interactions energy: -388.599 where: short stacking energy: -146.394 Base-Backbone interact. energy: 1.434 local terms energy: -159.629710 where: bonds (distance) C4'-P energy: -39.023 bonds (distance) P-C4' energy: -14.930 flat angles C4'-P-C4' energy: -35.417 flat angles P-C4'-P energy: -26.440 tors. eta vs tors. theta energy: -43.819 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 121 Temperature: 1.250000 Total energy: -550.033361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.033361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.033361 (E_RNA) where: Base-Base interactions energy: -392.674 where: short stacking energy: -144.990 Base-Backbone interact. energy: 1.446 local terms energy: -158.805384 where: bonds (distance) C4'-P energy: -38.150 bonds (distance) P-C4' energy: -15.392 flat angles C4'-P-C4' energy: -36.136 flat angles P-C4'-P energy: -28.860 tors. eta vs tors. theta energy: -40.267 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 121 Temperature: 1.300000 Total energy: -546.426263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.426263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.426263 (E_RNA) where: Base-Base interactions energy: -391.986 where: short stacking energy: -150.434 Base-Backbone interact. energy: 0.781 local terms energy: -155.220615 where: bonds (distance) C4'-P energy: -36.954 bonds (distance) P-C4' energy: -15.184 flat angles C4'-P-C4' energy: -33.575 flat angles P-C4'-P energy: -26.726 tors. eta vs tors. theta energy: -42.781 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 121 Temperature: 1.350000 Total energy: -545.282442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.282442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.282442 (E_RNA) where: Base-Base interactions energy: -390.856 where: short stacking energy: -146.749 Base-Backbone interact. energy: 1.424 local terms energy: -155.850818 where: bonds (distance) C4'-P energy: -39.752 bonds (distance) P-C4' energy: -12.911 flat angles C4'-P-C4' energy: -35.871 flat angles P-C4'-P energy: -26.636 tors. eta vs tors. theta energy: -40.681 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 122 Temperature: 0.900000 Total energy: -559.806069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.806069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.806069 (E_RNA) where: Base-Base interactions energy: -405.563 where: short stacking energy: -149.129 Base-Backbone interact. energy: 2.991 local terms energy: -157.234122 where: bonds (distance) C4'-P energy: -39.637 bonds (distance) P-C4' energy: -14.377 flat angles C4'-P-C4' energy: -34.577 flat angles P-C4'-P energy: -29.104 tors. eta vs tors. theta energy: -39.540 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 122 Temperature: 0.950000 Total energy: -561.258760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.258760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.258760 (E_RNA) where: Base-Base interactions energy: -398.728 where: short stacking energy: -154.830 Base-Backbone interact. energy: 1.097 local terms energy: -163.628068 where: bonds (distance) C4'-P energy: -39.289 bonds (distance) P-C4' energy: -15.414 flat angles C4'-P-C4' energy: -36.165 flat angles P-C4'-P energy: -29.266 tors. eta vs tors. theta energy: -43.493 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 122 Temperature: 1.000000 Total energy: -559.294098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.294098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.294098 (E_RNA) where: Base-Base interactions energy: -397.883 where: short stacking energy: -153.569 Base-Backbone interact. energy: 0.391 local terms energy: -161.801472 where: bonds (distance) C4'-P energy: -39.529 bonds (distance) P-C4' energy: -14.473 flat angles C4'-P-C4' energy: -36.039 flat angles P-C4'-P energy: -29.111 tors. eta vs tors. theta energy: -42.650 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 122 Temperature: 1.050000 Total energy: -561.414641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.414641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.414641 (E_RNA) where: Base-Base interactions energy: -403.469 where: short stacking energy: -144.121 Base-Backbone interact. energy: 0.459 local terms energy: -158.405005 where: bonds (distance) C4'-P energy: -39.467 bonds (distance) P-C4' energy: -15.653 flat angles C4'-P-C4' energy: -35.920 flat angles P-C4'-P energy: -25.969 tors. eta vs tors. theta energy: -41.396 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 122 Temperature: 1.100000 Total energy: -558.043883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.043883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.043883 (E_RNA) where: Base-Base interactions energy: -399.046 where: short stacking energy: -153.061 Base-Backbone interact. energy: 1.432 local terms energy: -160.430619 where: bonds (distance) C4'-P energy: -38.792 bonds (distance) P-C4' energy: -15.131 flat angles C4'-P-C4' energy: -33.549 flat angles P-C4'-P energy: -29.429 tors. eta vs tors. theta energy: -43.529 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 122 Temperature: 1.150000 Total energy: -552.919768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.919768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.919768 (E_RNA) where: Base-Base interactions energy: -391.829 where: short stacking energy: -154.901 Base-Backbone interact. energy: 1.426 local terms energy: -162.517059 where: bonds (distance) C4'-P energy: -38.730 bonds (distance) P-C4' energy: -13.215 flat angles C4'-P-C4' energy: -36.854 flat angles P-C4'-P energy: -27.982 tors. eta vs tors. theta energy: -45.736 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 122 Temperature: 1.200000 Total energy: -554.332322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.332322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.332322 (E_RNA) where: Base-Base interactions energy: -395.879 where: short stacking energy: -145.221 Base-Backbone interact. energy: 1.448 local terms energy: -159.901864 where: bonds (distance) C4'-P energy: -39.351 bonds (distance) P-C4' energy: -14.734 flat angles C4'-P-C4' energy: -36.079 flat angles P-C4'-P energy: -28.303 tors. eta vs tors. theta energy: -41.435 Dist. restrs. and SS energy: 0.000 (S_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: 122 Temperature: 1.250000 Total energy: -557.003859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.003859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.003859 (E_RNA) where: Base-Base interactions energy: -397.113 where: short stacking energy: -155.500 Base-Backbone interact. energy: 1.790 local terms energy: -161.680475 where: bonds (distance) C4'-P energy: -39.583 bonds (distance) P-C4' energy: -14.952 flat angles C4'-P-C4' energy: -35.375 flat angles P-C4'-P energy: -27.384 tors. eta vs tors. theta energy: -44.387 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 122 Temperature: 1.300000 Total energy: -543.970205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.970205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.970205 (E_RNA) where: Base-Base interactions energy: -390.209 where: short stacking energy: -148.366 Base-Backbone interact. energy: 1.450 local terms energy: -155.211244 where: bonds (distance) C4'-P energy: -38.987 bonds (distance) P-C4' energy: -14.706 flat angles C4'-P-C4' energy: -35.669 flat angles P-C4'-P energy: -27.602 tors. eta vs tors. theta energy: -38.248 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 122 Temperature: 1.350000 Total energy: -540.086374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.086374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.086374 (E_RNA) where: Base-Base interactions energy: -386.179 where: short stacking energy: -143.891 Base-Backbone interact. energy: 1.339 local terms energy: -155.246257 where: bonds (distance) C4'-P energy: -38.341 bonds (distance) P-C4' energy: -12.307 flat angles C4'-P-C4' energy: -35.461 flat angles P-C4'-P energy: -27.970 tors. eta vs tors. theta energy: -41.167 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 123 Temperature: 0.900000 Total energy: -560.682243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.682243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.682243 (E_RNA) where: Base-Base interactions energy: -402.115 where: short stacking energy: -144.379 Base-Backbone interact. energy: 2.250 local terms energy: -160.817229 where: bonds (distance) C4'-P energy: -39.181 bonds (distance) P-C4' energy: -14.967 flat angles C4'-P-C4' energy: -35.435 flat angles P-C4'-P energy: -28.968 tors. eta vs tors. theta energy: -42.266 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 123 Temperature: 0.950000 Total energy: -560.018647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.018647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.018647 (E_RNA) where: Base-Base interactions energy: -396.367 where: short stacking energy: -151.735 Base-Backbone interact. energy: 1.450 local terms energy: -165.101618 where: bonds (distance) C4'-P energy: -39.512 bonds (distance) P-C4' energy: -15.403 flat angles C4'-P-C4' energy: -36.976 flat angles P-C4'-P energy: -28.386 tors. eta vs tors. theta energy: -44.825 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 123 Temperature: 1.000000 Total energy: -561.713653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.713653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.713653 (E_RNA) where: Base-Base interactions energy: -399.541 where: short stacking energy: -154.319 Base-Backbone interact. energy: 0.226 local terms energy: -162.398918 where: bonds (distance) C4'-P energy: -39.351 bonds (distance) P-C4' energy: -15.160 flat angles C4'-P-C4' energy: -36.423 flat angles P-C4'-P energy: -28.417 tors. eta vs tors. theta energy: -43.048 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 123 Temperature: 1.050000 Total energy: -560.053284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.053284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.053284 (E_RNA) where: Base-Base interactions energy: -403.165 where: short stacking energy: -145.700 Base-Backbone interact. energy: 0.976 local terms energy: -157.865120 where: bonds (distance) C4'-P energy: -39.992 bonds (distance) P-C4' energy: -15.160 flat angles C4'-P-C4' energy: -36.711 flat angles P-C4'-P energy: -25.089 tors. eta vs tors. theta energy: -40.913 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 123 Temperature: 1.100000 Total energy: -551.792305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.792305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.792305 (E_RNA) where: Base-Base interactions energy: -396.064 where: short stacking energy: -150.826 Base-Backbone interact. energy: 1.996 local terms energy: -157.724755 where: bonds (distance) C4'-P energy: -38.428 bonds (distance) P-C4' energy: -15.396 flat angles C4'-P-C4' energy: -34.987 flat angles P-C4'-P energy: -27.027 tors. eta vs tors. theta energy: -41.888 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 123 Temperature: 1.150000 Total energy: -548.672942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.672942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.672942 (E_RNA) where: Base-Base interactions energy: -393.195 where: short stacking energy: -150.064 Base-Backbone interact. energy: 3.040 local terms energy: -158.518478 where: bonds (distance) C4'-P energy: -39.289 bonds (distance) P-C4' energy: -13.958 flat angles C4'-P-C4' energy: -34.177 flat angles P-C4'-P energy: -28.700 tors. eta vs tors. theta energy: -42.394 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 123 Temperature: 1.200000 Total energy: -552.224504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.224504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.224504 (E_RNA) where: Base-Base interactions energy: -394.590 where: short stacking energy: -157.065 Base-Backbone interact. energy: 1.363 local terms energy: -158.998064 where: bonds (distance) C4'-P energy: -39.760 bonds (distance) P-C4' energy: -14.709 flat angles C4'-P-C4' energy: -35.212 flat angles P-C4'-P energy: -24.460 tors. eta vs tors. theta energy: -44.857 Dist. restrs. and SS energy: 0.000 (S_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: 123 Temperature: 1.250000 Total energy: -551.698532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.698532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.698532 (E_RNA) where: Base-Base interactions energy: -394.726 where: short stacking energy: -154.128 Base-Backbone interact. energy: 0.404 local terms energy: -157.377362 where: bonds (distance) C4'-P energy: -37.673 bonds (distance) P-C4' energy: -12.102 flat angles C4'-P-C4' energy: -33.981 flat angles P-C4'-P energy: -28.911 tors. eta vs tors. theta energy: -44.711 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 123 Temperature: 1.300000 Total energy: -548.551579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.551579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.551579 (E_RNA) where: Base-Base interactions energy: -395.083 where: short stacking energy: -143.846 Base-Backbone interact. energy: 3.032 local terms energy: -156.500968 where: bonds (distance) C4'-P energy: -38.560 bonds (distance) P-C4' energy: -15.427 flat angles C4'-P-C4' energy: -36.196 flat angles P-C4'-P energy: -25.145 tors. eta vs tors. theta energy: -41.172 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 123 Temperature: 1.350000 Total energy: -540.933256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.933256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.933256 (E_RNA) where: Base-Base interactions energy: -383.647 where: short stacking energy: -149.576 Base-Backbone interact. energy: 1.457 local terms energy: -158.743248 where: bonds (distance) C4'-P energy: -39.012 bonds (distance) P-C4' energy: -14.476 flat angles C4'-P-C4' energy: -35.155 flat angles P-C4'-P energy: -27.504 tors. eta vs tors. theta energy: -42.596 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 124 Temperature: 0.900000 Total energy: -558.967098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.967098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.967098 (E_RNA) where: Base-Base interactions energy: -394.020 where: short stacking energy: -157.352 Base-Backbone interact. energy: 0.063 local terms energy: -165.009342 where: bonds (distance) C4'-P energy: -37.671 bonds (distance) P-C4' energy: -14.963 flat angles C4'-P-C4' energy: -36.283 flat angles P-C4'-P energy: -29.402 tors. eta vs tors. theta energy: -46.691 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 124 Temperature: 0.950000 Total energy: -560.181366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.181366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.181366 (E_RNA) where: Base-Base interactions energy: -401.788 where: short stacking energy: -152.727 Base-Backbone interact. energy: 1.453 local terms energy: -159.846876 where: bonds (distance) C4'-P energy: -37.433 bonds (distance) P-C4' energy: -14.737 flat angles C4'-P-C4' energy: -36.164 flat angles P-C4'-P energy: -28.185 tors. eta vs tors. theta energy: -43.327 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 124 Temperature: 1.000000 Total energy: -557.265644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.265644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.265644 (E_RNA) where: Base-Base interactions energy: -397.479 where: short stacking energy: -154.591 Base-Backbone interact. energy: 1.447 local terms energy: -161.233491 where: bonds (distance) C4'-P energy: -39.467 bonds (distance) P-C4' energy: -14.734 flat angles C4'-P-C4' energy: -35.525 flat angles P-C4'-P energy: -28.485 tors. eta vs tors. theta energy: -43.023 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 124 Temperature: 1.050000 Total energy: -551.166453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.166453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.166453 (E_RNA) where: Base-Base interactions energy: -398.420 where: short stacking energy: -149.960 Base-Backbone interact. energy: 1.422 local terms energy: -154.168589 where: bonds (distance) C4'-P energy: -36.589 bonds (distance) P-C4' energy: -15.160 flat angles C4'-P-C4' energy: -33.541 flat angles P-C4'-P energy: -28.636 tors. eta vs tors. theta energy: -40.242 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 124 Temperature: 1.100000 Total energy: -538.700706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.700706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.700706 (E_RNA) where: Base-Base interactions energy: -385.223 where: short stacking energy: -136.255 Base-Backbone interact. energy: 1.413 local terms energy: -154.890784 where: bonds (distance) C4'-P energy: -38.514 bonds (distance) P-C4' energy: -15.131 flat angles C4'-P-C4' energy: -31.537 flat angles P-C4'-P energy: -27.410 tors. eta vs tors. theta energy: -42.299 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 124 Temperature: 1.150000 Total energy: -547.394441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.394441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.394441 (E_RNA) where: Base-Base interactions energy: -389.043 where: short stacking energy: -144.755 Base-Backbone interact. energy: 1.440 local terms energy: -159.791397 where: bonds (distance) C4'-P energy: -38.096 bonds (distance) P-C4' energy: -15.650 flat angles C4'-P-C4' energy: -36.166 flat angles P-C4'-P energy: -28.796 tors. eta vs tors. theta energy: -41.083 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 124 Temperature: 1.200000 Total energy: -542.491989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.491989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.491989 (E_RNA) where: Base-Base interactions energy: -385.373 where: short stacking energy: -149.360 Base-Backbone interact. energy: 0.401 local terms energy: -157.520286 where: bonds (distance) C4'-P energy: -39.111 bonds (distance) P-C4' energy: -14.476 flat angles C4'-P-C4' energy: -33.648 flat angles P-C4'-P energy: -27.419 tors. eta vs tors. theta energy: -42.866 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 124 Temperature: 1.250000 Total energy: -540.762720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.762720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.762720 (E_RNA) where: Base-Base interactions energy: -385.473 where: short stacking energy: -152.076 Base-Backbone interact. energy: 1.368 local terms energy: -156.658503 where: bonds (distance) C4'-P energy: -38.444 bonds (distance) P-C4' energy: -14.123 flat angles C4'-P-C4' energy: -36.266 flat angles P-C4'-P energy: -27.121 tors. eta vs tors. theta energy: -40.704 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 124 Temperature: 1.300000 Total energy: -547.064995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.064995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.064995 (E_RNA) where: Base-Base interactions energy: -396.418 where: short stacking energy: -148.258 Base-Backbone interact. energy: 2.913 local terms energy: -153.559502 where: bonds (distance) C4'-P energy: -35.989 bonds (distance) P-C4' energy: -14.927 flat angles C4'-P-C4' energy: -31.531 flat angles P-C4'-P energy: -27.392 tors. eta vs tors. theta energy: -43.721 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 124 Temperature: 1.350000 Total energy: -541.861673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.861673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.861673 (E_RNA) where: Base-Base interactions energy: -388.228 where: short stacking energy: -151.776 Base-Backbone interact. energy: 1.428 local terms energy: -155.061330 where: bonds (distance) C4'-P energy: -37.074 bonds (distance) P-C4' energy: -12.877 flat angles C4'-P-C4' energy: -35.050 flat angles P-C4'-P energy: -27.249 tors. eta vs tors. theta energy: -42.811 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 125 Temperature: 0.900000 Total energy: -573.496664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.496664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.496664 (E_RNA) where: Base-Base interactions energy: -419.580 where: short stacking energy: -155.124 Base-Backbone interact. energy: 3.007 local terms energy: -156.923665 where: bonds (distance) C4'-P energy: -37.576 bonds (distance) P-C4' energy: -15.188 flat angles C4'-P-C4' energy: -34.490 flat angles P-C4'-P energy: -27.562 tors. eta vs tors. theta energy: -42.107 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 125 Temperature: 0.950000 Total energy: -563.038509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.038509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.038509 (E_RNA) where: Base-Base interactions energy: -400.608 where: short stacking energy: -153.724 Base-Backbone interact. energy: 1.453 local terms energy: -163.883267 where: bonds (distance) C4'-P energy: -39.760 bonds (distance) P-C4' energy: -15.653 flat angles C4'-P-C4' energy: -36.650 flat angles P-C4'-P energy: -29.234 tors. eta vs tors. theta energy: -42.585 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 125 Temperature: 1.000000 Total energy: -572.506471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.506471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.506471 (E_RNA) where: Base-Base interactions energy: -414.220 where: short stacking energy: -155.175 Base-Backbone interact. energy: 2.021 local terms energy: -160.307683 where: bonds (distance) C4'-P energy: -39.521 bonds (distance) P-C4' energy: -15.653 flat angles C4'-P-C4' energy: -35.422 flat angles P-C4'-P energy: -28.523 tors. eta vs tors. theta energy: -41.188 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 125 Temperature: 1.050000 Total energy: -552.027374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.027374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.027374 (E_RNA) where: Base-Base interactions energy: -393.799 where: short stacking energy: -151.989 Base-Backbone interact. energy: 1.378 local terms energy: -159.606935 where: bonds (distance) C4'-P energy: -39.645 bonds (distance) P-C4' energy: -13.666 flat angles C4'-P-C4' energy: -36.215 flat angles P-C4'-P energy: -28.244 tors. eta vs tors. theta energy: -41.836 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 125 Temperature: 1.100000 Total energy: -554.767029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.767029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.767029 (E_RNA) where: Base-Base interactions energy: -391.652 where: short stacking energy: -155.752 Base-Backbone interact. energy: 1.614 local terms energy: -164.729045 where: bonds (distance) C4'-P energy: -39.227 bonds (distance) P-C4' energy: -13.433 flat angles C4'-P-C4' energy: -36.397 flat angles P-C4'-P energy: -28.501 tors. eta vs tors. theta energy: -47.170 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 125 Temperature: 1.150000 Total energy: -555.468009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.468009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.468009 (E_RNA) where: Base-Base interactions energy: -394.411 where: short stacking energy: -150.920 Base-Backbone interact. energy: 1.451 local terms energy: -162.508037 where: bonds (distance) C4'-P energy: -39.467 bonds (distance) P-C4' energy: -15.163 flat angles C4'-P-C4' energy: -36.524 flat angles P-C4'-P energy: -28.328 tors. eta vs tors. theta energy: -43.026 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 125 Temperature: 1.200000 Total energy: -557.993785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.993785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.993785 (E_RNA) where: Base-Base interactions energy: -402.670 where: short stacking energy: -154.691 Base-Backbone interact. energy: 1.393 local terms energy: -156.716419 where: bonds (distance) C4'-P energy: -39.165 bonds (distance) P-C4' energy: -15.160 flat angles C4'-P-C4' energy: -34.581 flat angles P-C4'-P energy: -27.064 tors. eta vs tors. theta energy: -40.748 Dist. restrs. and SS energy: 0.000 (S_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: 125 Temperature: 1.250000 Total energy: -554.256256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.256256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.256256 (E_RNA) where: Base-Base interactions energy: -394.499 where: short stacking energy: -152.008 Base-Backbone interact. energy: 1.450 local terms energy: -161.206986 where: bonds (distance) C4'-P energy: -39.459 bonds (distance) P-C4' energy: -14.963 flat angles C4'-P-C4' energy: -36.190 flat angles P-C4'-P energy: -26.891 tors. eta vs tors. theta energy: -43.704 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 125 Temperature: 1.300000 Total energy: -542.132915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.132915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.132915 (E_RNA) where: Base-Base interactions energy: -395.239 where: short stacking energy: -150.792 Base-Backbone interact. energy: 1.268 local terms energy: -148.161087 where: bonds (distance) C4'-P energy: -34.198 bonds (distance) P-C4' energy: -12.948 flat angles C4'-P-C4' energy: -30.459 flat angles P-C4'-P energy: -29.466 tors. eta vs tors. theta energy: -41.090 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 125 Temperature: 1.350000 Total energy: -554.504876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.504876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.504876 (E_RNA) where: Base-Base interactions energy: -395.767 where: short stacking energy: -153.674 Base-Backbone interact. energy: 0.082 local terms energy: -158.819929 where: bonds (distance) C4'-P energy: -36.673 bonds (distance) P-C4' energy: -15.653 flat angles C4'-P-C4' energy: -35.582 flat angles P-C4'-P energy: -28.401 tors. eta vs tors. theta energy: -42.511 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 126 Temperature: 0.900000 Total energy: -567.288503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.288503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.288503 (E_RNA) where: Base-Base interactions energy: -412.404 where: short stacking energy: -149.430 Base-Backbone interact. energy: 1.786 local terms energy: -156.669877 where: bonds (distance) C4'-P energy: -38.792 bonds (distance) P-C4' energy: -14.350 flat angles C4'-P-C4' energy: -33.704 flat angles P-C4'-P energy: -28.442 tors. eta vs tors. theta energy: -41.382 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 126 Temperature: 0.950000 Total energy: -558.860626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.860626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.860626 (E_RNA) where: Base-Base interactions energy: -402.472 where: short stacking energy: -149.442 Base-Backbone interact. energy: 1.751 local terms energy: -158.139885 where: bonds (distance) C4'-P energy: -39.690 bonds (distance) P-C4' energy: -15.160 flat angles C4'-P-C4' energy: -34.462 flat angles P-C4'-P energy: -28.431 tors. eta vs tors. theta energy: -40.398 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 126 Temperature: 1.000000 Total energy: -559.120428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.120428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.120428 (E_RNA) where: Base-Base interactions energy: -401.843 where: short stacking energy: -149.151 Base-Backbone interact. energy: 0.308 local terms energy: -157.585831 where: bonds (distance) C4'-P energy: -39.467 bonds (distance) P-C4' energy: -13.856 flat angles C4'-P-C4' energy: -34.288 flat angles P-C4'-P energy: -27.422 tors. eta vs tors. theta energy: -42.553 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 126 Temperature: 1.050000 Total energy: -559.204559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.204559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.204559 (E_RNA) where: Base-Base interactions energy: -399.619 where: short stacking energy: -152.328 Base-Backbone interact. energy: 0.391 local terms energy: -159.975762 where: bonds (distance) C4'-P energy: -38.605 bonds (distance) P-C4' energy: -15.392 flat angles C4'-P-C4' energy: -34.788 flat angles P-C4'-P energy: -29.016 tors. eta vs tors. theta energy: -42.173 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 126 Temperature: 1.100000 Total energy: -542.467336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.467336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.467336 (E_RNA) where: Base-Base interactions energy: -385.247 where: short stacking energy: -147.598 Base-Backbone interact. energy: 0.770 local terms energy: -157.991111 where: bonds (distance) C4'-P energy: -39.645 bonds (distance) P-C4' energy: -14.085 flat angles C4'-P-C4' energy: -34.917 flat angles P-C4'-P energy: -25.475 tors. eta vs tors. theta energy: -43.870 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 126 Temperature: 1.150000 Total energy: -548.360603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.360603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.360603 (E_RNA) where: Base-Base interactions energy: -391.812 where: short stacking energy: -144.681 Base-Backbone interact. energy: 1.073 local terms energy: -157.621828 where: bonds (distance) C4'-P energy: -39.131 bonds (distance) P-C4' energy: -14.114 flat angles C4'-P-C4' energy: -36.654 flat angles P-C4'-P energy: -27.166 tors. eta vs tors. theta energy: -40.557 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 126 Temperature: 1.200000 Total energy: -552.464865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.464865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.464865 (E_RNA) where: Base-Base interactions energy: -394.669 where: short stacking energy: -151.526 Base-Backbone interact. energy: 1.452 local terms energy: -159.247729 where: bonds (distance) C4'-P energy: -38.932 bonds (distance) P-C4' energy: -15.163 flat angles C4'-P-C4' energy: -33.506 flat angles P-C4'-P energy: -28.949 tors. eta vs tors. theta energy: -42.698 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 126 Temperature: 1.250000 Total energy: -555.028423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.028423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.028423 (E_RNA) where: Base-Base interactions energy: -400.431 where: short stacking energy: -147.282 Base-Backbone interact. energy: 1.319 local terms energy: -155.916348 where: bonds (distance) C4'-P energy: -36.980 bonds (distance) P-C4' energy: -14.352 flat angles C4'-P-C4' energy: -33.403 flat angles P-C4'-P energy: -29.499 tors. eta vs tors. theta energy: -41.683 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 126 Temperature: 1.300000 Total energy: -549.677482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.677482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.677482 (E_RNA) where: Base-Base interactions energy: -387.957 where: short stacking energy: -150.020 Base-Backbone interact. energy: 1.157 local terms energy: -162.877230 where: bonds (distance) C4'-P energy: -39.359 bonds (distance) P-C4' energy: -15.184 flat angles C4'-P-C4' energy: -35.383 flat angles P-C4'-P energy: -28.189 tors. eta vs tors. theta energy: -44.761 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 126 Temperature: 1.350000 Total energy: -550.725712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.725712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.725712 (E_RNA) where: Base-Base interactions energy: -391.014 where: short stacking energy: -153.417 Base-Backbone interact. energy: 1.454 local terms energy: -161.166061 where: bonds (distance) C4'-P energy: -38.854 bonds (distance) P-C4' energy: -14.706 flat angles C4'-P-C4' energy: -34.216 flat angles P-C4'-P energy: -28.840 tors. eta vs tors. theta energy: -44.551 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 127 Temperature: 0.900000 Total energy: -570.030993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.030993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.030993 (E_RNA) where: Base-Base interactions energy: -414.034 where: short stacking energy: -151.264 Base-Backbone interact. energy: 1.917 local terms energy: -157.913552 where: bonds (distance) C4'-P energy: -39.752 bonds (distance) P-C4' energy: -13.627 flat angles C4'-P-C4' energy: -33.783 flat angles P-C4'-P energy: -29.431 tors. eta vs tors. theta energy: -41.320 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 127 Temperature: 0.950000 Total energy: -561.831587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.831587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.831587 (E_RNA) where: Base-Base interactions energy: -395.001 where: short stacking energy: -155.641 Base-Backbone interact. energy: 0.458 local terms energy: -167.288841 where: bonds (distance) C4'-P energy: -38.880 bonds (distance) P-C4' energy: -15.163 flat angles C4'-P-C4' energy: -36.741 flat angles P-C4'-P energy: -30.050 tors. eta vs tors. theta energy: -46.455 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 127 Temperature: 1.000000 Total energy: -556.023083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.023083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.023083 (E_RNA) where: Base-Base interactions energy: -397.882 where: short stacking energy: -153.603 Base-Backbone interact. energy: 1.448 local terms energy: -159.589693 where: bonds (distance) C4'-P energy: -38.710 bonds (distance) P-C4' energy: -13.564 flat angles C4'-P-C4' energy: -35.406 flat angles P-C4'-P energy: -28.645 tors. eta vs tors. theta energy: -43.265 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 127 Temperature: 1.050000 Total energy: -554.287975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.287975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.287975 (E_RNA) where: Base-Base interactions energy: -396.352 where: short stacking energy: -153.501 Base-Backbone interact. energy: 1.861 local terms energy: -159.796671 where: bonds (distance) C4'-P energy: -39.984 bonds (distance) P-C4' energy: -14.877 flat angles C4'-P-C4' energy: -34.838 flat angles P-C4'-P energy: -27.830 tors. eta vs tors. theta energy: -42.268 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 127 Temperature: 1.100000 Total energy: -553.881779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.881779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.881779 (E_RNA) where: Base-Base interactions energy: -394.466 where: short stacking energy: -152.449 Base-Backbone interact. energy: 1.782 local terms energy: -161.197126 where: bonds (distance) C4'-P energy: -39.459 bonds (distance) P-C4' energy: -15.650 flat angles C4'-P-C4' energy: -35.852 flat angles P-C4'-P energy: -26.775 tors. eta vs tors. theta energy: -43.461 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 127 Temperature: 1.150000 Total energy: -547.230051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.230051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.230051 (E_RNA) where: Base-Base interactions energy: -389.196 where: short stacking energy: -151.220 Base-Backbone interact. energy: 1.440 local terms energy: -159.473615 where: bonds (distance) C4'-P energy: -39.893 bonds (distance) P-C4' energy: -12.810 flat angles C4'-P-C4' energy: -34.742 flat angles P-C4'-P energy: -28.226 tors. eta vs tors. theta energy: -43.803 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 127 Temperature: 1.200000 Total energy: -547.289188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.289188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.289188 (E_RNA) where: Base-Base interactions energy: -394.489 where: short stacking energy: -152.847 Base-Backbone interact. energy: 1.447 local terms energy: -154.246871 where: bonds (distance) C4'-P energy: -37.803 bonds (distance) P-C4' energy: -12.449 flat angles C4'-P-C4' energy: -33.564 flat angles P-C4'-P energy: -27.651 tors. eta vs tors. theta energy: -42.781 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 127 Temperature: 1.250000 Total energy: -542.798161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.798161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.798161 (E_RNA) where: Base-Base interactions energy: -386.701 where: short stacking energy: -144.872 Base-Backbone interact. energy: 1.396 local terms energy: -157.493317 where: bonds (distance) C4'-P energy: -37.302 bonds (distance) P-C4' energy: -15.138 flat angles C4'-P-C4' energy: -36.766 flat angles P-C4'-P energy: -27.365 tors. eta vs tors. theta energy: -40.923 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 127 Temperature: 1.300000 Total energy: -550.022365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.022365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.022365 (E_RNA) where: Base-Base interactions energy: -390.532 where: short stacking energy: -154.256 Base-Backbone interact. energy: 1.453 local terms energy: -160.943850 where: bonds (distance) C4'-P energy: -39.984 bonds (distance) P-C4' energy: -15.188 flat angles C4'-P-C4' energy: -36.124 flat angles P-C4'-P energy: -25.577 tors. eta vs tors. theta energy: -44.072 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 127 Temperature: 1.350000 Total energy: -548.008589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.008589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.008589 (E_RNA) where: Base-Base interactions energy: -391.852 where: short stacking energy: -149.447 Base-Backbone interact. energy: 1.319 local terms energy: -157.475505 where: bonds (distance) C4'-P energy: -38.506 bonds (distance) P-C4' energy: -14.480 flat angles C4'-P-C4' energy: -35.632 flat angles P-C4'-P energy: -28.010 tors. eta vs tors. theta energy: -40.848 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 128 Temperature: 0.900000 Total energy: -572.034036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.034036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.034036 (E_RNA) where: Base-Base interactions energy: -416.391 where: short stacking energy: -153.027 Base-Backbone interact. energy: 1.814 local terms energy: -157.457021 where: bonds (distance) C4'-P energy: -39.483 bonds (distance) P-C4' energy: -15.431 flat angles C4'-P-C4' energy: -33.225 flat angles P-C4'-P energy: -27.477 tors. eta vs tors. theta energy: -41.841 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 128 Temperature: 0.950000 Total energy: -559.877072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.877072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.877072 (E_RNA) where: Base-Base interactions energy: -400.555 where: short stacking energy: -154.598 Base-Backbone interact. energy: 0.720 local terms energy: -160.042315 where: bonds (distance) C4'-P energy: -39.111 bonds (distance) P-C4' energy: -15.163 flat angles C4'-P-C4' energy: -34.981 flat angles P-C4'-P energy: -28.062 tors. eta vs tors. theta energy: -42.725 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 128 Temperature: 1.000000 Total energy: -555.294140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.294140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.294140 (E_RNA) where: Base-Base interactions energy: -392.929 where: short stacking energy: -150.671 Base-Backbone interact. energy: 1.443 local terms energy: -163.807807 where: bonds (distance) C4'-P energy: -39.591 bonds (distance) P-C4' energy: -13.828 flat angles C4'-P-C4' energy: -36.838 flat angles P-C4'-P energy: -29.554 tors. eta vs tors. theta energy: -43.997 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 128 Temperature: 1.050000 Total energy: -555.119437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.119437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.119437 (E_RNA) where: Base-Base interactions energy: -393.806 where: short stacking energy: -153.028 Base-Backbone interact. energy: 1.436 local terms energy: -162.748884 where: bonds (distance) C4'-P energy: -37.620 bonds (distance) P-C4' energy: -14.010 flat angles C4'-P-C4' energy: -36.522 flat angles P-C4'-P energy: -28.539 tors. eta vs tors. theta energy: -46.058 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 128 Temperature: 1.100000 Total energy: -550.770876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.770876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.770876 (E_RNA) where: Base-Base interactions energy: -395.260 where: short stacking energy: -145.692 Base-Backbone interact. energy: 1.414 local terms energy: -156.925070 where: bonds (distance) C4'-P energy: -38.134 bonds (distance) P-C4' energy: -13.722 flat angles C4'-P-C4' energy: -34.248 flat angles P-C4'-P energy: -29.317 tors. eta vs tors. theta energy: -41.504 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 128 Temperature: 1.150000 Total energy: -554.823410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.823410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.823410 (E_RNA) where: Base-Base interactions energy: -396.482 where: short stacking energy: -152.275 Base-Backbone interact. energy: 1.452 local terms energy: -159.793690 where: bonds (distance) C4'-P energy: -39.165 bonds (distance) P-C4' energy: -12.787 flat angles C4'-P-C4' energy: -35.053 flat angles P-C4'-P energy: -27.776 tors. eta vs tors. theta energy: -45.012 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 128 Temperature: 1.200000 Total energy: -550.973706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.973706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.973706 (E_RNA) where: Base-Base interactions energy: -391.793 where: short stacking energy: -152.657 Base-Backbone interact. energy: 1.450 local terms energy: -160.630771 where: bonds (distance) C4'-P energy: -38.764 bonds (distance) P-C4' energy: -14.948 flat angles C4'-P-C4' energy: -34.484 flat angles P-C4'-P energy: -29.062 tors. eta vs tors. theta energy: -43.373 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 128 Temperature: 1.250000 Total energy: -548.006828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.006828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.006828 (E_RNA) where: Base-Base interactions energy: -391.711 where: short stacking energy: -153.172 Base-Backbone interact. energy: 1.437 local terms energy: -157.733081 where: bonds (distance) C4'-P energy: -39.574 bonds (distance) P-C4' energy: -14.948 flat angles C4'-P-C4' energy: -35.394 flat angles P-C4'-P energy: -26.496 tors. eta vs tors. theta energy: -41.321 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 128 Temperature: 1.300000 Total energy: -542.386251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.386251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.386251 (E_RNA) where: Base-Base interactions energy: -383.451 where: short stacking energy: -147.248 Base-Backbone interact. energy: 1.456 local terms energy: -160.391540 where: bonds (distance) C4'-P energy: -39.876 bonds (distance) P-C4' energy: -15.396 flat angles C4'-P-C4' energy: -34.574 flat angles P-C4'-P energy: -26.763 tors. eta vs tors. theta energy: -43.782 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 128 Temperature: 1.350000 Total energy: -542.821198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.821198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.821198 (E_RNA) where: Base-Base interactions energy: -386.604 where: short stacking energy: -146.472 Base-Backbone interact. energy: 1.416 local terms energy: -157.633302 where: bonds (distance) C4'-P energy: -36.900 bonds (distance) P-C4' energy: -13.856 flat angles C4'-P-C4' energy: -35.798 flat angles P-C4'-P energy: -28.765 tors. eta vs tors. theta energy: -42.314 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 129 Temperature: 0.900000 Total energy: -570.453002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.453002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.453002 (E_RNA) where: Base-Base interactions energy: -414.722 where: short stacking energy: -152.958 Base-Backbone interact. energy: 2.386 local terms energy: -158.116563 where: bonds (distance) C4'-P energy: -39.645 bonds (distance) P-C4' energy: -14.712 flat angles C4'-P-C4' energy: -36.058 flat angles P-C4'-P energy: -27.628 tors. eta vs tors. theta energy: -40.073 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 129 Temperature: 0.950000 Total energy: -556.549318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.549318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.549318 (E_RNA) where: Base-Base interactions energy: -390.719 where: short stacking energy: -154.270 Base-Backbone interact. energy: 1.183 local terms energy: -167.013276 where: bonds (distance) C4'-P energy: -39.699 bonds (distance) P-C4' energy: -14.694 flat angles C4'-P-C4' energy: -36.461 flat angles P-C4'-P energy: -28.848 tors. eta vs tors. theta energy: -47.312 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 129 Temperature: 1.000000 Total energy: -555.928849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.928849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.928849 (E_RNA) where: Base-Base interactions energy: -396.248 where: short stacking energy: -148.573 Base-Backbone interact. energy: 1.858 local terms energy: -161.538632 where: bonds (distance) C4'-P energy: -39.281 bonds (distance) P-C4' energy: -15.653 flat angles C4'-P-C4' energy: -33.670 flat angles P-C4'-P energy: -29.419 tors. eta vs tors. theta energy: -43.515 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 129 Temperature: 1.050000 Total energy: -554.000238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.000238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.000238 (E_RNA) where: Base-Base interactions energy: -392.459 where: short stacking energy: -155.854 Base-Backbone interact. energy: 1.403 local terms energy: -162.943875 where: bonds (distance) C4'-P energy: -39.645 bonds (distance) P-C4' energy: -15.653 flat angles C4'-P-C4' energy: -34.775 flat angles P-C4'-P energy: -26.785 tors. eta vs tors. theta energy: -46.086 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 129 Temperature: 1.100000 Total energy: -538.833861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.833861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.833861 (E_RNA) where: Base-Base interactions energy: -389.299 where: short stacking energy: -147.834 Base-Backbone interact. energy: 1.593 local terms energy: -151.127974 where: bonds (distance) C4'-P energy: -35.613 bonds (distance) P-C4' energy: -15.163 flat angles C4'-P-C4' energy: -35.048 flat angles P-C4'-P energy: -26.491 tors. eta vs tors. theta energy: -38.813 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 129 Temperature: 1.150000 Total energy: -548.872413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.872413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.872413 (E_RNA) where: Base-Base interactions energy: -392.558 where: short stacking energy: -154.318 Base-Backbone interact. energy: 2.502 local terms energy: -158.816080 where: bonds (distance) C4'-P energy: -38.175 bonds (distance) P-C4' energy: -15.657 flat angles C4'-P-C4' energy: -35.745 flat angles P-C4'-P energy: -27.289 tors. eta vs tors. theta energy: -41.950 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 129 Temperature: 1.200000 Total energy: -549.913537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.913537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.913537 (E_RNA) where: Base-Base interactions energy: -391.090 where: short stacking energy: -155.298 Base-Backbone interact. energy: 1.446 local terms energy: -160.269209 where: bonds (distance) C4'-P energy: -35.981 bonds (distance) P-C4' energy: -14.716 flat angles C4'-P-C4' energy: -36.823 flat angles P-C4'-P energy: -28.690 tors. eta vs tors. theta energy: -44.060 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 129 Temperature: 1.250000 Total energy: -552.586914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.586914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.586914 (E_RNA) where: Base-Base interactions energy: -395.194 where: short stacking energy: -153.306 Base-Backbone interact. energy: 1.733 local terms energy: -159.125984 where: bonds (distance) C4'-P energy: -39.147 bonds (distance) P-C4' energy: -14.963 flat angles C4'-P-C4' energy: -35.238 flat angles P-C4'-P energy: -26.728 tors. eta vs tors. theta energy: -43.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 129 Temperature: 1.300000 Total energy: -542.872395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.872395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.872395 (E_RNA) where: Base-Base interactions energy: -385.685 where: short stacking energy: -145.035 Base-Backbone interact. energy: 1.333 local terms energy: -158.519965 where: bonds (distance) C4'-P energy: -37.977 bonds (distance) P-C4' energy: -14.286 flat angles C4'-P-C4' energy: -35.704 flat angles P-C4'-P energy: -27.929 tors. eta vs tors. theta energy: -42.623 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 129 Temperature: 1.350000 Total energy: -544.983318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.983318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.983318 (E_RNA) where: Base-Base interactions energy: -394.877 where: short stacking energy: -147.470 Base-Backbone interact. energy: 1.180 local terms energy: -151.286254 where: bonds (distance) C4'-P energy: -39.876 bonds (distance) P-C4' energy: -10.788 flat angles C4'-P-C4' energy: -33.431 flat angles P-C4'-P energy: -25.153 tors. eta vs tors. theta energy: -42.038 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 130 Temperature: 0.900000 Total energy: -558.072312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.072312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.072312 (E_RNA) where: Base-Base interactions energy: -394.143 where: short stacking energy: -156.589 Base-Backbone interact. energy: 1.960 local terms energy: -165.888996 where: bonds (distance) C4'-P energy: -39.583 bonds (distance) P-C4' energy: -15.188 flat angles C4'-P-C4' energy: -36.722 flat angles P-C4'-P energy: -27.748 tors. eta vs tors. theta energy: -46.648 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 130 Temperature: 0.950000 Total energy: -570.139044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.139044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.139044 (E_RNA) where: Base-Base interactions energy: -412.525 where: short stacking energy: -152.260 Base-Backbone interact. energy: 1.388 local terms energy: -159.001360 where: bonds (distance) C4'-P energy: -39.297 bonds (distance) P-C4' energy: -15.417 flat angles C4'-P-C4' energy: -34.641 flat angles P-C4'-P energy: -28.730 tors. eta vs tors. theta energy: -40.915 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 130 Temperature: 1.000000 Total energy: -554.575432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.575432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.575432 (E_RNA) where: Base-Base interactions energy: -391.513 where: short stacking energy: -155.315 Base-Backbone interact. energy: 1.231 local terms energy: -164.293387 where: bonds (distance) C4'-P energy: -39.139 bonds (distance) P-C4' energy: -14.025 flat angles C4'-P-C4' energy: -36.711 flat angles P-C4'-P energy: -28.611 tors. eta vs tors. theta energy: -45.807 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 130 Temperature: 1.050000 Total energy: -554.697432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.697432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.697432 (E_RNA) where: Base-Base interactions energy: -393.831 where: short stacking energy: -154.828 Base-Backbone interact. energy: 1.370 local terms energy: -162.236148 where: bonds (distance) C4'-P energy: -38.178 bonds (distance) P-C4' energy: -14.669 flat angles C4'-P-C4' energy: -36.443 flat angles P-C4'-P energy: -28.657 tors. eta vs tors. theta energy: -44.289 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 130 Temperature: 1.100000 Total energy: -551.515148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.515148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.515148 (E_RNA) where: Base-Base interactions energy: -392.689 where: short stacking energy: -146.416 Base-Backbone interact. energy: 1.699 local terms energy: -160.525105 where: bonds (distance) C4'-P energy: -38.738 bonds (distance) P-C4' energy: -14.346 flat angles C4'-P-C4' energy: -36.241 flat angles P-C4'-P energy: -26.142 tors. eta vs tors. theta energy: -45.058 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 130 Temperature: 1.150000 Total energy: -546.912571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.912571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.912571 (E_RNA) where: Base-Base interactions energy: -388.772 where: short stacking energy: -143.926 Base-Backbone interact. energy: 1.369 local terms energy: -159.509000 where: bonds (distance) C4'-P energy: -39.413 bonds (distance) P-C4' energy: -15.184 flat angles C4'-P-C4' energy: -33.053 flat angles P-C4'-P energy: -29.413 tors. eta vs tors. theta energy: -42.446 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 130 Temperature: 1.200000 Total energy: -553.652885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.652885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.652885 (E_RNA) where: Base-Base interactions energy: -394.247 where: short stacking energy: -156.014 Base-Backbone interact. energy: 1.451 local terms energy: -160.856502 where: bonds (distance) C4'-P energy: -39.628 bonds (distance) P-C4' energy: -14.642 flat angles C4'-P-C4' energy: -35.181 flat angles P-C4'-P energy: -25.843 tors. eta vs tors. theta energy: -45.563 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 130 Temperature: 1.250000 Total energy: -541.526548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.526548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.526548 (E_RNA) where: Base-Base interactions energy: -384.960 where: short stacking energy: -145.120 Base-Backbone interact. energy: 1.433 local terms energy: -157.998991 where: bonds (distance) C4'-P energy: -38.510 bonds (distance) P-C4' energy: -15.421 flat angles C4'-P-C4' energy: -35.223 flat angles P-C4'-P energy: -27.616 tors. eta vs tors. theta energy: -41.231 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 130 Temperature: 1.300000 Total energy: -545.954313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.954313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.954313 (E_RNA) where: Base-Base interactions energy: -396.616 where: short stacking energy: -146.063 Base-Backbone interact. energy: 1.393 local terms energy: -150.731330 where: bonds (distance) C4'-P energy: -35.828 bonds (distance) P-C4' energy: -14.117 flat angles C4'-P-C4' energy: -33.737 flat angles P-C4'-P energy: -25.423 tors. eta vs tors. theta energy: -41.626 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 130 Temperature: 1.350000 Total energy: -551.515423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.515423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.515423 (E_RNA) where: Base-Base interactions energy: -393.748 where: short stacking energy: -146.379 Base-Backbone interact. energy: 1.342 local terms energy: -159.109583 where: bonds (distance) C4'-P energy: -39.760 bonds (distance) P-C4' energy: -15.389 flat angles C4'-P-C4' energy: -32.916 flat angles P-C4'-P energy: -27.912 tors. eta vs tors. theta energy: -43.131 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 131 Temperature: 0.900000 Total energy: -561.916360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.916360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.916360 (E_RNA) where: Base-Base interactions energy: -401.231 where: short stacking energy: -154.626 Base-Backbone interact. energy: 1.453 local terms energy: -162.137953 where: bonds (distance) C4'-P energy: -39.165 bonds (distance) P-C4' energy: -14.930 flat angles C4'-P-C4' energy: -35.215 flat angles P-C4'-P energy: -29.600 tors. eta vs tors. theta energy: -43.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 131 Temperature: 0.950000 Total energy: -557.546268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.546268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.546268 (E_RNA) where: Base-Base interactions energy: -397.794 where: short stacking energy: -152.633 Base-Backbone interact. energy: 1.447 local terms energy: -161.199278 where: bonds (distance) C4'-P energy: -38.341 bonds (distance) P-C4' energy: -15.392 flat angles C4'-P-C4' energy: -35.535 flat angles P-C4'-P energy: -28.741 tors. eta vs tors. theta energy: -43.190 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 131 Temperature: 1.000000 Total energy: -565.638780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.638780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.638780 (E_RNA) where: Base-Base interactions energy: -408.464 where: short stacking energy: -148.110 Base-Backbone interact. energy: 1.375 local terms energy: -158.550181 where: bonds (distance) C4'-P energy: -39.931 bonds (distance) P-C4' energy: -14.905 flat angles C4'-P-C4' energy: -34.376 flat angles P-C4'-P energy: -28.771 tors. eta vs tors. theta energy: -40.568 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 131 Temperature: 1.050000 Total energy: -548.908678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.908678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.908678 (E_RNA) where: Base-Base interactions energy: -390.803 where: short stacking energy: -144.996 Base-Backbone interact. energy: 1.284 local terms energy: -159.389294 where: bonds (distance) C4'-P energy: -39.359 bonds (distance) P-C4' energy: -15.135 flat angles C4'-P-C4' energy: -36.036 flat angles P-C4'-P energy: -27.890 tors. eta vs tors. theta energy: -40.970 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 131 Temperature: 1.100000 Total energy: -547.436300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.436300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.436300 (E_RNA) where: Base-Base interactions energy: -389.128 where: short stacking energy: -145.215 Base-Backbone interact. energy: 1.384 local terms energy: -159.691649 where: bonds (distance) C4'-P energy: -40.125 bonds (distance) P-C4' energy: -15.399 flat angles C4'-P-C4' energy: -35.722 flat angles P-C4'-P energy: -27.539 tors. eta vs tors. theta energy: -40.907 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 131 Temperature: 1.150000 Total energy: -552.268990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.268990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.268990 (E_RNA) where: Base-Base interactions energy: -391.025 where: short stacking energy: -149.226 Base-Backbone interact. energy: 1.432 local terms energy: -162.676434 where: bonds (distance) C4'-P energy: -39.173 bonds (distance) P-C4' energy: -14.706 flat angles C4'-P-C4' energy: -35.853 flat angles P-C4'-P energy: -29.456 tors. eta vs tors. theta energy: -43.489 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 131 Temperature: 1.200000 Total energy: -548.100394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.100394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.100394 (E_RNA) where: Base-Base interactions energy: -392.637 where: short stacking energy: -148.333 Base-Backbone interact. energy: 1.452 local terms energy: -156.915307 where: bonds (distance) C4'-P energy: -39.103 bonds (distance) P-C4' energy: -14.719 flat angles C4'-P-C4' energy: -34.892 flat angles P-C4'-P energy: -27.707 tors. eta vs tors. theta energy: -40.495 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 131 Temperature: 1.250000 Total energy: -538.844281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.844281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.844281 (E_RNA) where: Base-Base interactions energy: -381.761 where: short stacking energy: -147.676 Base-Backbone interact. energy: 1.453 local terms energy: -158.536538 where: bonds (distance) C4'-P energy: -39.343 bonds (distance) P-C4' energy: -14.190 flat angles C4'-P-C4' energy: -35.213 flat angles P-C4'-P energy: -28.174 tors. eta vs tors. theta energy: -41.617 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 131 Temperature: 1.300000 Total energy: -550.853781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.853781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.853781 (E_RNA) where: Base-Base interactions energy: -393.947 where: short stacking energy: -147.700 Base-Backbone interact. energy: 1.401 local terms energy: -158.307614 where: bonds (distance) C4'-P energy: -39.343 bonds (distance) P-C4' energy: -15.156 flat angles C4'-P-C4' energy: -35.850 flat angles P-C4'-P energy: -25.403 tors. eta vs tors. theta energy: -42.555 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 131 Temperature: 1.350000 Total energy: -541.105361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.105361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.105361 (E_RNA) where: Base-Base interactions energy: -389.564 where: short stacking energy: -142.483 Base-Backbone interact. energy: 1.059 local terms energy: -152.599709 where: bonds (distance) C4'-P energy: -38.328 bonds (distance) P-C4' energy: -15.184 flat angles C4'-P-C4' energy: -30.789 flat angles P-C4'-P energy: -27.383 tors. eta vs tors. theta energy: -40.914 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 132 Temperature: 0.900000 Total energy: -561.103208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.103208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.103208 (E_RNA) where: Base-Base interactions energy: -400.679 where: short stacking energy: -154.149 Base-Backbone interact. energy: 0.914 local terms energy: -161.338423 where: bonds (distance) C4'-P energy: -39.343 bonds (distance) P-C4' energy: -14.734 flat angles C4'-P-C4' energy: -35.819 flat angles P-C4'-P energy: -28.601 tors. eta vs tors. theta energy: -42.841 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 132 Temperature: 0.950000 Total energy: -560.977255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.977255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.977255 (E_RNA) where: Base-Base interactions energy: -398.641 where: short stacking energy: -154.530 Base-Backbone interact. energy: 0.619 local terms energy: -162.955256 where: bonds (distance) C4'-P energy: -38.953 bonds (distance) P-C4' energy: -15.156 flat angles C4'-P-C4' energy: -36.113 flat angles P-C4'-P energy: -29.569 tors. eta vs tors. theta energy: -43.164 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 132 Temperature: 1.000000 Total energy: -552.382507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.382507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.382507 (E_RNA) where: Base-Base interactions energy: -392.530 where: short stacking energy: -154.608 Base-Backbone interact. energy: 1.422 local terms energy: -161.274757 where: bonds (distance) C4'-P energy: -39.131 bonds (distance) P-C4' energy: -14.952 flat angles C4'-P-C4' energy: -36.452 flat angles P-C4'-P energy: -26.813 tors. eta vs tors. theta energy: -43.928 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 132 Temperature: 1.050000 Total energy: -562.611542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.611542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.611542 (E_RNA) where: Base-Base interactions energy: -407.253 where: short stacking energy: -148.256 Base-Backbone interact. energy: 1.650 local terms energy: -157.008556 where: bonds (distance) C4'-P energy: -39.521 bonds (distance) P-C4' energy: -14.734 flat angles C4'-P-C4' energy: -32.785 flat angles P-C4'-P energy: -28.356 tors. eta vs tors. theta energy: -41.614 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 132 Temperature: 1.100000 Total energy: -546.079017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.079017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.079017 (E_RNA) where: Base-Base interactions energy: -388.712 where: short stacking energy: -146.620 Base-Backbone interact. energy: 1.651 local terms energy: -159.018087 where: bonds (distance) C4'-P energy: -39.777 bonds (distance) P-C4' energy: -14.734 flat angles C4'-P-C4' energy: -34.219 flat angles P-C4'-P energy: -29.245 tors. eta vs tors. theta energy: -41.043 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 132 Temperature: 1.150000 Total energy: -548.526738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.526738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.526738 (E_RNA) where: Base-Base interactions energy: -392.895 where: short stacking energy: -150.239 Base-Backbone interact. energy: 1.453 local terms energy: -157.084009 where: bonds (distance) C4'-P energy: -39.139 bonds (distance) P-C4' energy: -12.678 flat angles C4'-P-C4' energy: -35.324 flat angles P-C4'-P energy: -27.606 tors. eta vs tors. theta energy: -42.337 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 132 Temperature: 1.200000 Total energy: -552.614374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.614374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.614374 (E_RNA) where: Base-Base interactions energy: -396.280 where: short stacking energy: -154.903 Base-Backbone interact. energy: 1.453 local terms energy: -157.786633 where: bonds (distance) C4'-P energy: -38.302 bonds (distance) P-C4' energy: -15.396 flat angles C4'-P-C4' energy: -34.011 flat angles P-C4'-P energy: -26.672 tors. eta vs tors. theta energy: -43.406 Dist. restrs. and SS energy: 0.000 (S_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: 132 Temperature: 1.250000 Total energy: -555.200180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.200180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.200180 (E_RNA) where: Base-Base interactions energy: -393.553 where: short stacking energy: -152.738 Base-Backbone interact. energy: 1.455 local terms energy: -163.102495 where: bonds (distance) C4'-P energy: -39.467 bonds (distance) P-C4' energy: -15.650 flat angles C4'-P-C4' energy: -35.940 flat angles P-C4'-P energy: -28.856 tors. eta vs tors. theta energy: -43.189 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 132 Temperature: 1.300000 Total energy: -547.015457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.015457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.015457 (E_RNA) where: Base-Base interactions energy: -392.904 where: short stacking energy: -148.652 Base-Backbone interact. energy: 1.444 local terms energy: -155.556024 where: bonds (distance) C4'-P energy: -36.983 bonds (distance) P-C4' energy: -14.666 flat angles C4'-P-C4' energy: -34.984 flat angles P-C4'-P energy: -28.601 tors. eta vs tors. theta energy: -40.322 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 132 Temperature: 1.350000 Total energy: -543.152777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.152777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.152777 (E_RNA) where: Base-Base interactions energy: -385.203 where: short stacking energy: -149.229 Base-Backbone interact. energy: 1.327 local terms energy: -159.276584 where: bonds (distance) C4'-P energy: -39.591 bonds (distance) P-C4' energy: -14.871 flat angles C4'-P-C4' energy: -33.538 flat angles P-C4'-P energy: -27.849 tors. eta vs tors. theta energy: -43.428 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 133 Temperature: 0.900000 Total energy: -561.183498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.183498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.183498 (E_RNA) where: Base-Base interactions energy: -400.511 where: short stacking energy: -153.029 Base-Backbone interact. energy: 1.281 local terms energy: -161.953408 where: bonds (distance) C4'-P energy: -38.800 bonds (distance) P-C4' energy: -15.396 flat angles C4'-P-C4' energy: -36.961 flat angles P-C4'-P energy: -27.641 tors. eta vs tors. theta energy: -43.156 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 133 Temperature: 0.950000 Total energy: -550.592907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.592907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.592907 (E_RNA) where: Base-Base interactions energy: -394.821 where: short stacking energy: -145.192 Base-Backbone interact. energy: 1.357 local terms energy: -157.129539 where: bonds (distance) C4'-P energy: -39.984 bonds (distance) P-C4' energy: -11.757 flat angles C4'-P-C4' energy: -36.519 flat angles P-C4'-P energy: -28.704 tors. eta vs tors. theta energy: -40.165 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 133 Temperature: 1.000000 Total energy: -558.759623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.759623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.759623 (E_RNA) where: Base-Base interactions energy: -397.812 where: short stacking energy: -153.316 Base-Backbone interact. energy: 2.291 local terms energy: -163.238428 where: bonds (distance) C4'-P energy: -40.108 bonds (distance) P-C4' energy: -15.166 flat angles C4'-P-C4' energy: -35.694 flat angles P-C4'-P energy: -28.785 tors. eta vs tors. theta energy: -43.484 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 133 Temperature: 1.050000 Total energy: -545.616169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.616169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.616169 (E_RNA) where: Base-Base interactions energy: -387.753 where: short stacking energy: -151.108 Base-Backbone interact. energy: 1.449 local terms energy: -159.312484 where: bonds (distance) C4'-P energy: -39.359 bonds (distance) P-C4' energy: -15.166 flat angles C4'-P-C4' energy: -34.278 flat angles P-C4'-P energy: -26.804 tors. eta vs tors. theta energy: -43.704 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 133 Temperature: 1.100000 Total energy: -555.931780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.931780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.931780 (E_RNA) where: Base-Base interactions energy: -394.742 where: short stacking energy: -153.987 Base-Backbone interact. energy: 1.327 local terms energy: -162.516745 where: bonds (distance) C4'-P energy: -39.289 bonds (distance) P-C4' energy: -14.868 flat angles C4'-P-C4' energy: -35.782 flat angles P-C4'-P energy: -28.591 tors. eta vs tors. theta energy: -43.986 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 133 Temperature: 1.150000 Total energy: -540.911135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.911135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.911135 (E_RNA) where: Base-Base interactions energy: -385.940 where: short stacking energy: -144.023 Base-Backbone interact. energy: 1.449 local terms energy: -156.420359 where: bonds (distance) C4'-P energy: -35.919 bonds (distance) P-C4' energy: -14.050 flat angles C4'-P-C4' energy: -34.938 flat angles P-C4'-P energy: -28.778 tors. eta vs tors. theta energy: -42.735 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 133 Temperature: 1.200000 Total energy: -546.959498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.959498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.959498 (E_RNA) where: Base-Base interactions energy: -390.459 where: short stacking energy: -146.988 Base-Backbone interact. energy: 1.455 local terms energy: -157.956236 where: bonds (distance) C4'-P energy: -37.984 bonds (distance) P-C4' energy: -15.392 flat angles C4'-P-C4' energy: -34.474 flat angles P-C4'-P energy: -27.769 tors. eta vs tors. theta energy: -42.337 Dist. restrs. and SS energy: 0.000 (S_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: 133 Temperature: 1.250000 Total energy: -551.629054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.629054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.629054 (E_RNA) where: Base-Base interactions energy: -394.539 where: short stacking energy: -152.227 Base-Backbone interact. energy: 0.752 local terms energy: -157.841789 where: bonds (distance) C4'-P energy: -37.707 bonds (distance) P-C4' energy: -14.480 flat angles C4'-P-C4' energy: -36.746 flat angles P-C4'-P energy: -26.352 tors. eta vs tors. theta energy: -42.558 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 133 Temperature: 1.300000 Total energy: -546.188632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.188632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.188632 (E_RNA) where: Base-Base interactions energy: -388.199 where: short stacking energy: -152.118 Base-Backbone interact. energy: 1.358 local terms energy: -159.348174 where: bonds (distance) C4'-P energy: -37.148 bonds (distance) P-C4' energy: -13.877 flat angles C4'-P-C4' energy: -35.640 flat angles P-C4'-P energy: -28.563 tors. eta vs tors. theta energy: -44.120 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 133 Temperature: 1.350000 Total energy: -548.690390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.690390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.690390 (E_RNA) where: Base-Base interactions energy: -391.955 where: short stacking energy: -155.547 Base-Backbone interact. energy: 1.425 local terms energy: -158.160281 where: bonds (distance) C4'-P energy: -37.691 bonds (distance) P-C4' energy: -14.927 flat angles C4'-P-C4' energy: -35.002 flat angles P-C4'-P energy: -26.929 tors. eta vs tors. theta energy: -43.611 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 134 Temperature: 0.900000 Total energy: -564.947273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.947273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.947273 (E_RNA) where: Base-Base interactions energy: -403.585 where: short stacking energy: -147.731 Base-Backbone interact. energy: 1.372 local terms energy: -162.734540 where: bonds (distance) C4'-P energy: -39.769 bonds (distance) P-C4' energy: -15.417 flat angles C4'-P-C4' energy: -36.429 flat angles P-C4'-P energy: -28.596 tors. eta vs tors. theta energy: -42.524 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 134 Temperature: 0.950000 Total energy: -559.087938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.087938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.087938 (E_RNA) where: Base-Base interactions energy: -396.631 where: short stacking energy: -153.300 Base-Backbone interact. energy: 1.391 local terms energy: -163.847929 where: bonds (distance) C4'-P energy: -39.305 bonds (distance) P-C4' energy: -15.184 flat angles C4'-P-C4' energy: -36.172 flat angles P-C4'-P energy: -28.365 tors. eta vs tors. theta energy: -44.821 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 134 Temperature: 1.000000 Total energy: -546.751726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.751726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.751726 (E_RNA) where: Base-Base interactions energy: -392.611 where: short stacking energy: -146.021 Base-Backbone interact. energy: 1.435 local terms energy: -155.575504 where: bonds (distance) C4'-P energy: -36.937 bonds (distance) P-C4' energy: -15.160 flat angles C4'-P-C4' energy: -36.132 flat angles P-C4'-P energy: -26.467 tors. eta vs tors. theta energy: -40.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 134 Temperature: 1.050000 Total energy: -550.269572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.269572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.269572 (E_RNA) where: Base-Base interactions energy: -391.898 where: short stacking energy: -153.305 Base-Backbone interact. energy: 1.353 local terms energy: -159.724797 where: bonds (distance) C4'-P energy: -38.506 bonds (distance) P-C4' energy: -13.663 flat angles C4'-P-C4' energy: -35.383 flat angles P-C4'-P energy: -29.675 tors. eta vs tors. theta energy: -42.498 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 134 Temperature: 1.100000 Total energy: -558.646190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.646190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.646190 (E_RNA) where: Base-Base interactions energy: -405.021 where: short stacking energy: -149.321 Base-Backbone interact. energy: 2.337 local terms energy: -155.962075 where: bonds (distance) C4'-P energy: -38.187 bonds (distance) P-C4' energy: -14.666 flat angles C4'-P-C4' energy: -34.569 flat angles P-C4'-P energy: -26.769 tors. eta vs tors. theta energy: -41.772 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 134 Temperature: 1.150000 Total energy: -553.843627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.843627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.843627 (E_RNA) where: Base-Base interactions energy: -395.454 where: short stacking energy: -149.226 Base-Backbone interact. energy: 1.406 local terms energy: -159.796236 where: bonds (distance) C4'-P energy: -39.467 bonds (distance) P-C4' energy: -15.653 flat angles C4'-P-C4' energy: -35.972 flat angles P-C4'-P energy: -26.701 tors. eta vs tors. theta energy: -42.003 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 134 Temperature: 1.200000 Total energy: -551.768187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.768187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.768187 (E_RNA) where: Base-Base interactions energy: -396.853 where: short stacking energy: -145.883 Base-Backbone interact. energy: 1.312 local terms energy: -156.226747 where: bonds (distance) C4'-P energy: -39.591 bonds (distance) P-C4' energy: -15.421 flat angles C4'-P-C4' energy: -34.165 flat angles P-C4'-P energy: -26.995 tors. eta vs tors. theta energy: -40.055 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 134 Temperature: 1.250000 Total energy: -545.082863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.082863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.082863 (E_RNA) where: Base-Base interactions energy: -389.920 where: short stacking energy: -150.283 Base-Backbone interact. energy: 1.452 local terms energy: -156.614564 where: bonds (distance) C4'-P energy: -35.819 bonds (distance) P-C4' energy: -13.255 flat angles C4'-P-C4' energy: -35.973 flat angles P-C4'-P energy: -27.461 tors. eta vs tors. theta energy: -44.106 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 134 Temperature: 1.300000 Total energy: -538.622023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.622023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.622023 (E_RNA) where: Base-Base interactions energy: -378.913 where: short stacking energy: -141.096 Base-Backbone interact. energy: 1.447 local terms energy: -161.155997 where: bonds (distance) C4'-P energy: -39.467 bonds (distance) P-C4' energy: -14.734 flat angles C4'-P-C4' energy: -36.715 flat angles P-C4'-P energy: -29.096 tors. eta vs tors. theta energy: -41.145 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 134 Temperature: 1.350000 Total energy: -535.519041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.519041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.519041 (E_RNA) where: Base-Base interactions energy: -383.113 where: short stacking energy: -144.439 Base-Backbone interact. energy: 1.437 local terms energy: -153.842790 where: bonds (distance) C4'-P energy: -38.721 bonds (distance) P-C4' energy: -14.243 flat angles C4'-P-C4' energy: -34.440 flat angles P-C4'-P energy: -27.395 tors. eta vs tors. theta energy: -39.044 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 135 Temperature: 0.900000 Total energy: -565.022480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.022480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.022480 (E_RNA) where: Base-Base interactions energy: -407.055 where: short stacking energy: -148.257 Base-Backbone interact. energy: 2.042 local terms energy: -160.009507 where: bonds (distance) C4'-P energy: -39.583 bonds (distance) P-C4' energy: -14.381 flat angles C4'-P-C4' energy: -34.393 flat angles P-C4'-P energy: -29.187 tors. eta vs tors. theta energy: -42.465 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 135 Temperature: 0.950000 Total energy: -556.652802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.652802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.652802 (E_RNA) where: Base-Base interactions energy: -392.942 where: short stacking energy: -157.157 Base-Backbone interact. energy: 1.456 local terms energy: -165.165933 where: bonds (distance) C4'-P energy: -39.653 bonds (distance) P-C4' energy: -14.923 flat angles C4'-P-C4' energy: -36.130 flat angles P-C4'-P energy: -30.000 tors. eta vs tors. theta energy: -44.460 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 135 Temperature: 1.000000 Total energy: -547.293942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.293942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.293942 (E_RNA) where: Base-Base interactions energy: -391.223 where: short stacking energy: -147.141 Base-Backbone interact. energy: 2.242 local terms energy: -158.313013 where: bonds (distance) C4'-P energy: -39.255 bonds (distance) P-C4' energy: -13.648 flat angles C4'-P-C4' energy: -32.844 flat angles P-C4'-P energy: -28.644 tors. eta vs tors. theta energy: -43.922 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 135 Temperature: 1.050000 Total energy: -563.977166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.977166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.977166 (E_RNA) where: Base-Base interactions energy: -405.199 where: short stacking energy: -148.866 Base-Backbone interact. energy: 1.365 local terms energy: -160.143081 where: bonds (distance) C4'-P energy: -38.581 bonds (distance) P-C4' energy: -15.653 flat angles C4'-P-C4' energy: -35.307 flat angles P-C4'-P energy: -28.016 tors. eta vs tors. theta energy: -42.585 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 135 Temperature: 1.100000 Total energy: -554.782917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.782917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.782917 (E_RNA) where: Base-Base interactions energy: -395.179 where: short stacking energy: -152.574 Base-Backbone interact. energy: 1.452 local terms energy: -161.056700 where: bonds (distance) C4'-P energy: -38.026 bonds (distance) P-C4' energy: -14.666 flat angles C4'-P-C4' energy: -35.745 flat angles P-C4'-P energy: -29.218 tors. eta vs tors. theta energy: -43.402 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 135 Temperature: 1.150000 Total energy: -553.339038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.339038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.339038 (E_RNA) where: Base-Base interactions energy: -395.238 where: short stacking energy: -145.601 Base-Backbone interact. energy: 0.805 local terms energy: -158.906095 where: bonds (distance) C4'-P energy: -39.885 bonds (distance) P-C4' energy: -14.871 flat angles C4'-P-C4' energy: -34.643 flat angles P-C4'-P energy: -29.609 tors. eta vs tors. theta energy: -39.898 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 135 Temperature: 1.200000 Total energy: -544.985072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.985072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.985072 (E_RNA) where: Base-Base interactions energy: -385.024 where: short stacking energy: -145.362 Base-Backbone interact. energy: -0.237 local terms energy: -159.723184 where: bonds (distance) C4'-P energy: -39.785 bonds (distance) P-C4' energy: -14.089 flat angles C4'-P-C4' energy: -35.540 flat angles P-C4'-P energy: -27.601 tors. eta vs tors. theta energy: -42.708 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 135 Temperature: 1.250000 Total energy: -539.508040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.508040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.508040 (E_RNA) where: Base-Base interactions energy: -385.144 where: short stacking energy: -138.766 Base-Backbone interact. energy: 1.450 local terms energy: -155.814146 where: bonds (distance) C4'-P energy: -37.773 bonds (distance) P-C4' energy: -15.392 flat angles C4'-P-C4' energy: -36.502 flat angles P-C4'-P energy: -26.937 tors. eta vs tors. theta energy: -39.209 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 135 Temperature: 1.300000 Total energy: -544.036223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.036223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.036223 (E_RNA) where: Base-Base interactions energy: -383.731 where: short stacking energy: -147.403 Base-Backbone interact. energy: 1.395 local terms energy: -161.700368 where: bonds (distance) C4'-P energy: -39.413 bonds (distance) P-C4' energy: -14.501 flat angles C4'-P-C4' energy: -36.250 flat angles P-C4'-P energy: -28.977 tors. eta vs tors. theta energy: -42.559 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 135 Temperature: 1.350000 Total energy: -548.087120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.087120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.087120 (E_RNA) where: Base-Base interactions energy: -392.962 where: short stacking energy: -148.894 Base-Backbone interact. energy: 0.165 local terms energy: -155.289723 where: bonds (distance) C4'-P energy: -37.699 bonds (distance) P-C4' energy: -14.240 flat angles C4'-P-C4' energy: -34.752 flat angles P-C4'-P energy: -26.732 tors. eta vs tors. theta energy: -41.866 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 136 Temperature: 0.900000 Total energy: -554.686803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.686803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.686803 (E_RNA) where: Base-Base interactions energy: -394.416 where: short stacking energy: -150.674 Base-Backbone interact. energy: 1.658 local terms energy: -161.928844 where: bonds (distance) C4'-P energy: -39.777 bonds (distance) P-C4' energy: -14.215 flat angles C4'-P-C4' energy: -35.815 flat angles P-C4'-P energy: -28.418 tors. eta vs tors. theta energy: -43.703 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 136 Temperature: 0.950000 Total energy: -556.691449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.691449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.691449 (E_RNA) where: Base-Base interactions energy: -394.528 where: short stacking energy: -151.225 Base-Backbone interact. energy: 1.454 local terms energy: -163.617635 where: bonds (distance) C4'-P energy: -39.699 bonds (distance) P-C4' energy: -14.498 flat angles C4'-P-C4' energy: -35.381 flat angles P-C4'-P energy: -28.023 tors. eta vs tors. theta energy: -46.017 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 136 Temperature: 1.000000 Total energy: -553.518089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.518089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.518089 (E_RNA) where: Base-Base interactions energy: -391.917 where: short stacking energy: -155.076 Base-Backbone interact. energy: 1.443 local terms energy: -163.044419 where: bonds (distance) C4'-P energy: -38.764 bonds (distance) P-C4' energy: -15.163 flat angles C4'-P-C4' energy: -33.975 flat angles P-C4'-P energy: -29.505 tors. eta vs tors. theta energy: -45.638 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 136 Temperature: 1.050000 Total energy: -556.232671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.232671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.232671 (E_RNA) where: Base-Base interactions energy: -396.369 where: short stacking energy: -154.473 Base-Backbone interact. energy: 2.250 local terms energy: -162.114423 where: bonds (distance) C4'-P energy: -39.760 bonds (distance) P-C4' energy: -15.156 flat angles C4'-P-C4' energy: -35.074 flat angles P-C4'-P energy: -29.001 tors. eta vs tors. theta energy: -43.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 136 Temperature: 1.100000 Total energy: -555.893460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.893460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.893460 (E_RNA) where: Base-Base interactions energy: -397.521 where: short stacking energy: -153.661 Base-Backbone interact. energy: 0.260 local terms energy: -158.632512 where: bonds (distance) C4'-P energy: -39.066 bonds (distance) P-C4' energy: -14.712 flat angles C4'-P-C4' energy: -33.805 flat angles P-C4'-P energy: -29.460 tors. eta vs tors. theta energy: -41.590 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 136 Temperature: 1.150000 Total energy: -548.506706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.506706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.506706 (E_RNA) where: Base-Base interactions energy: -391.119 where: short stacking energy: -145.856 Base-Backbone interact. energy: 1.452 local terms energy: -158.840034 where: bonds (distance) C4'-P energy: -38.155 bonds (distance) P-C4' energy: -14.923 flat angles C4'-P-C4' energy: -34.598 flat angles P-C4'-P energy: -28.424 tors. eta vs tors. theta energy: -42.740 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 136 Temperature: 1.200000 Total energy: -546.431247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.431247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.431247 (E_RNA) where: Base-Base interactions energy: -389.295 where: short stacking energy: -144.528 Base-Backbone interact. energy: 0.589 local terms energy: -157.725858 where: bonds (distance) C4'-P energy: -39.475 bonds (distance) P-C4' energy: -15.181 flat angles C4'-P-C4' energy: -32.781 flat angles P-C4'-P energy: -28.521 tors. eta vs tors. theta energy: -41.767 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 136 Temperature: 1.250000 Total energy: -536.611616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.611616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.611616 (E_RNA) where: Base-Base interactions energy: -384.752 where: short stacking energy: -137.796 Base-Backbone interact. energy: 1.412 local terms energy: -153.272142 where: bonds (distance) C4'-P energy: -40.001 bonds (distance) P-C4' energy: -14.194 flat angles C4'-P-C4' energy: -33.345 flat angles P-C4'-P energy: -26.717 tors. eta vs tors. theta energy: -39.015 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 136 Temperature: 1.300000 Total energy: -548.381013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.381013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.381013 (E_RNA) where: Base-Base interactions energy: -390.332 where: short stacking energy: -152.308 Base-Backbone interact. energy: 0.902 local terms energy: -158.951042 where: bonds (distance) C4'-P energy: -39.992 bonds (distance) P-C4' energy: -13.374 flat angles C4'-P-C4' energy: -35.123 flat angles P-C4'-P energy: -26.565 tors. eta vs tors. theta energy: -43.897 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 136 Temperature: 1.350000 Total energy: -546.001317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.001317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.001317 (E_RNA) where: Base-Base interactions energy: -387.023 where: short stacking energy: -147.948 Base-Backbone interact. energy: 1.426 local terms energy: -160.404923 where: bonds (distance) C4'-P energy: -38.809 bonds (distance) P-C4' energy: -13.814 flat angles C4'-P-C4' energy: -34.916 flat angles P-C4'-P energy: -28.303 tors. eta vs tors. theta energy: -44.563 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 137 Temperature: 0.900000 Total energy: -555.693551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.693551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.693551 (E_RNA) where: Base-Base interactions energy: -395.164 where: short stacking energy: -154.038 Base-Backbone interact. energy: 1.456 local terms energy: -161.986180 where: bonds (distance) C4'-P energy: -39.281 bonds (distance) P-C4' energy: -13.427 flat angles C4'-P-C4' energy: -35.490 flat angles P-C4'-P energy: -29.195 tors. eta vs tors. theta energy: -44.594 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 137 Temperature: 0.950000 Total energy: -550.932595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.932595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.932595 (E_RNA) where: Base-Base interactions energy: -390.607 where: short stacking energy: -155.598 Base-Backbone interact. energy: 1.457 local terms energy: -161.782767 where: bonds (distance) C4'-P energy: -39.537 bonds (distance) P-C4' energy: -14.498 flat angles C4'-P-C4' energy: -35.301 flat angles P-C4'-P energy: -27.985 tors. eta vs tors. theta energy: -44.461 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 137 Temperature: 1.000000 Total energy: -559.725113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.725113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.725113 (E_RNA) where: Base-Base interactions energy: -400.320 where: short stacking energy: -154.452 Base-Backbone interact. energy: -0.392 local terms energy: -159.013050 where: bonds (distance) C4'-P energy: -35.099 bonds (distance) P-C4' energy: -15.392 flat angles C4'-P-C4' energy: -35.650 flat angles P-C4'-P energy: -29.915 tors. eta vs tors. theta energy: -42.956 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 137 Temperature: 1.050000 Total energy: -554.759828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.759828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.759828 (E_RNA) where: Base-Base interactions energy: -401.034 where: short stacking energy: -152.444 Base-Backbone interact. energy: 1.447 local terms energy: -155.172765 where: bonds (distance) C4'-P energy: -35.765 bonds (distance) P-C4' energy: -14.963 flat angles C4'-P-C4' energy: -34.460 flat angles P-C4'-P energy: -27.456 tors. eta vs tors. theta energy: -42.530 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 137 Temperature: 1.100000 Total energy: -553.721575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.721575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.721575 (E_RNA) where: Base-Base interactions energy: -395.069 where: short stacking energy: -150.641 Base-Backbone interact. energy: 1.523 local terms energy: -160.175448 where: bonds (distance) C4'-P energy: -37.661 bonds (distance) P-C4' energy: -15.421 flat angles C4'-P-C4' energy: -35.615 flat angles P-C4'-P energy: -28.016 tors. eta vs tors. theta energy: -43.463 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 137 Temperature: 1.150000 Total energy: -543.654078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.654078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.654078 (E_RNA) where: Base-Base interactions energy: -386.679 where: short stacking energy: -142.849 Base-Backbone interact. energy: 1.414 local terms energy: -158.389210 where: bonds (distance) C4'-P energy: -39.645 bonds (distance) P-C4' energy: -15.392 flat angles C4'-P-C4' energy: -34.930 flat angles P-C4'-P energy: -27.390 tors. eta vs tors. theta energy: -41.033 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 137 Temperature: 1.200000 Total energy: -542.961809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.961809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.961809 (E_RNA) where: Base-Base interactions energy: -388.062 where: short stacking energy: -140.865 Base-Backbone interact. energy: 1.350 local terms energy: -156.249443 where: bonds (distance) C4'-P energy: -37.533 bonds (distance) P-C4' energy: -13.396 flat angles C4'-P-C4' energy: -36.114 flat angles P-C4'-P energy: -27.476 tors. eta vs tors. theta energy: -41.730 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 137 Temperature: 1.250000 Total energy: -541.492353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.492353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.492353 (E_RNA) where: Base-Base interactions energy: -383.089 where: short stacking energy: -142.235 Base-Backbone interact. energy: 1.409 local terms energy: -159.812057 where: bonds (distance) C4'-P energy: -39.529 bonds (distance) P-C4' energy: -15.417 flat angles C4'-P-C4' energy: -35.784 flat angles P-C4'-P energy: -27.982 tors. eta vs tors. theta energy: -41.099 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 137 Temperature: 1.300000 Total energy: -543.896279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.896279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.896279 (E_RNA) where: Base-Base interactions energy: -392.942 where: short stacking energy: -141.767 Base-Backbone interact. energy: 1.393 local terms energy: -152.347489 where: bonds (distance) C4'-P energy: -39.876 bonds (distance) P-C4' energy: -14.706 flat angles C4'-P-C4' energy: -32.397 flat angles P-C4'-P energy: -26.875 tors. eta vs tors. theta energy: -38.494 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 137 Temperature: 1.350000 Total energy: -543.795136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.795136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.795136 (E_RNA) where: Base-Base interactions energy: -393.008 where: short stacking energy: -149.402 Base-Backbone interact. energy: 1.420 local terms energy: -152.206897 where: bonds (distance) C4'-P energy: -39.467 bonds (distance) P-C4' energy: -14.473 flat angles C4'-P-C4' energy: -33.905 flat angles P-C4'-P energy: -25.012 tors. eta vs tors. theta energy: -39.350 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 138 Temperature: 0.900000 Total energy: -565.643171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.643171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.643171 (E_RNA) where: Base-Base interactions energy: -406.048 where: short stacking energy: -150.487 Base-Backbone interact. energy: 1.444 local terms energy: -161.039084 where: bonds (distance) C4'-P energy: -37.542 bonds (distance) P-C4' energy: -14.712 flat angles C4'-P-C4' energy: -36.198 flat angles P-C4'-P energy: -29.573 tors. eta vs tors. theta energy: -43.014 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 138 Temperature: 0.950000 Total energy: -550.304269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.304269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.304269 (E_RNA) where: Base-Base interactions energy: -394.346 where: short stacking energy: -145.410 Base-Backbone interact. energy: 1.451 local terms energy: -157.409504 where: bonds (distance) C4'-P energy: -40.009 bonds (distance) P-C4' energy: -14.350 flat angles C4'-P-C4' energy: -35.782 flat angles P-C4'-P energy: -27.836 tors. eta vs tors. theta energy: -39.433 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 138 Temperature: 1.000000 Total energy: -556.060538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.060538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.060538 (E_RNA) where: Base-Base interactions energy: -397.109 where: short stacking energy: -149.367 Base-Backbone interact. energy: 1.017 local terms energy: -159.968579 where: bonds (distance) C4'-P energy: -39.031 bonds (distance) P-C4' energy: -15.653 flat angles C4'-P-C4' energy: -33.981 flat angles P-C4'-P energy: -29.259 tors. eta vs tors. theta energy: -42.044 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 138 Temperature: 1.050000 Total energy: -554.409760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.409760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.409760 (E_RNA) where: Base-Base interactions energy: -391.941 where: short stacking energy: -155.298 Base-Backbone interact. energy: 1.443 local terms energy: -163.911000 where: bonds (distance) C4'-P energy: -39.637 bonds (distance) P-C4' energy: -15.163 flat angles C4'-P-C4' energy: -34.062 flat angles P-C4'-P energy: -28.249 tors. eta vs tors. theta energy: -46.800 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 138 Temperature: 1.100000 Total energy: -554.237691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.237691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.237691 (E_RNA) where: Base-Base interactions energy: -394.787 where: short stacking energy: -153.231 Base-Backbone interact. energy: 0.625 local terms energy: -160.075173 where: bonds (distance) C4'-P energy: -39.147 bonds (distance) P-C4' energy: -14.501 flat angles C4'-P-C4' energy: -34.937 flat angles P-C4'-P energy: -29.106 tors. eta vs tors. theta energy: -42.385 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 138 Temperature: 1.150000 Total energy: -551.796775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.796775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.796775 (E_RNA) where: Base-Base interactions energy: -392.077 where: short stacking energy: -154.451 Base-Backbone interact. energy: 1.456 local terms energy: -161.175924 where: bonds (distance) C4'-P energy: -39.529 bonds (distance) P-C4' energy: -14.114 flat angles C4'-P-C4' energy: -36.522 flat angles P-C4'-P energy: -26.941 tors. eta vs tors. theta energy: -44.070 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 138 Temperature: 1.200000 Total energy: -546.671237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.671237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.671237 (E_RNA) where: Base-Base interactions energy: -394.087 where: short stacking energy: -146.944 Base-Backbone interact. energy: 1.324 local terms energy: -153.908245 where: bonds (distance) C4'-P energy: -38.721 bonds (distance) P-C4' energy: -13.017 flat angles C4'-P-C4' energy: -35.192 flat angles P-C4'-P energy: -27.444 tors. eta vs tors. theta energy: -39.534 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 138 Temperature: 1.250000 Total energy: -544.373339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.373339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.373339 (E_RNA) where: Base-Base interactions energy: -387.915 where: short stacking energy: -143.484 Base-Backbone interact. energy: 0.684 local terms energy: -157.142579 where: bonds (distance) C4'-P energy: -38.039 bonds (distance) P-C4' energy: -13.660 flat angles C4'-P-C4' energy: -35.682 flat angles P-C4'-P energy: -28.024 tors. eta vs tors. theta energy: -41.738 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 138 Temperature: 1.300000 Total energy: -539.316945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.316945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.316945 (E_RNA) where: Base-Base interactions energy: -382.076 where: short stacking energy: -144.760 Base-Backbone interact. energy: 1.451 local terms energy: -158.692500 where: bonds (distance) C4'-P energy: -39.760 bonds (distance) P-C4' energy: -15.653 flat angles C4'-P-C4' energy: -35.272 flat angles P-C4'-P energy: -26.765 tors. eta vs tors. theta energy: -41.242 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 138 Temperature: 1.350000 Total energy: -545.980392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.980392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.980392 (E_RNA) where: Base-Base interactions energy: -390.642 where: short stacking energy: -146.522 Base-Backbone interact. energy: 1.405 local terms energy: -156.743149 where: bonds (distance) C4'-P energy: -39.876 bonds (distance) P-C4' energy: -14.047 flat angles C4'-P-C4' energy: -35.758 flat angles P-C4'-P energy: -27.848 tors. eta vs tors. theta energy: -39.213 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 139 Temperature: 0.900000 Total energy: -569.736079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.736079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.736079 (E_RNA) where: Base-Base interactions energy: -411.297 where: short stacking energy: -150.520 Base-Backbone interact. energy: 1.323 local terms energy: -159.762138 where: bonds (distance) C4'-P energy: -38.816 bonds (distance) P-C4' energy: -15.389 flat angles C4'-P-C4' energy: -34.983 flat angles P-C4'-P energy: -28.923 tors. eta vs tors. theta energy: -41.651 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 139 Temperature: 0.950000 Total energy: -559.062992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.062992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.062992 (E_RNA) where: Base-Base interactions energy: -399.301 where: short stacking energy: -153.974 Base-Backbone interact. energy: 1.453 local terms energy: -161.214895 where: bonds (distance) C4'-P energy: -39.512 bonds (distance) P-C4' energy: -15.647 flat angles C4'-P-C4' energy: -36.031 flat angles P-C4'-P energy: -26.439 tors. eta vs tors. theta energy: -43.586 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 139 Temperature: 1.000000 Total energy: -552.522407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.522407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.522407 (E_RNA) where: Base-Base interactions energy: -391.106 where: short stacking energy: -152.813 Base-Backbone interact. energy: 1.460 local terms energy: -162.876787 where: bonds (distance) C4'-P energy: -39.574 bonds (distance) P-C4' energy: -14.973 flat angles C4'-P-C4' energy: -36.274 flat angles P-C4'-P energy: -29.211 tors. eta vs tors. theta energy: -42.843 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 139 Temperature: 1.050000 Total energy: -550.463772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.463772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.463772 (E_RNA) where: Base-Base interactions energy: -388.908 where: short stacking energy: -150.179 Base-Backbone interact. energy: 1.383 local terms energy: -162.939394 where: bonds (distance) C4'-P energy: -39.583 bonds (distance) P-C4' energy: -15.414 flat angles C4'-P-C4' energy: -35.051 flat angles P-C4'-P energy: -29.382 tors. eta vs tors. theta energy: -43.509 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 139 Temperature: 1.100000 Total energy: -552.476273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.476273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.476273 (E_RNA) where: Base-Base interactions energy: -395.739 where: short stacking energy: -152.295 Base-Backbone interact. energy: 1.431 local terms energy: -158.168647 where: bonds (distance) C4'-P energy: -39.165 bonds (distance) P-C4' energy: -14.638 flat angles C4'-P-C4' energy: -32.347 flat angles P-C4'-P energy: -28.588 tors. eta vs tors. theta energy: -43.431 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 139 Temperature: 1.150000 Total energy: -548.414053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.414053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.414053 (E_RNA) where: Base-Base interactions energy: -395.438 where: short stacking energy: -151.809 Base-Backbone interact. energy: 1.438 local terms energy: -154.414312 where: bonds (distance) C4'-P energy: -37.087 bonds (distance) P-C4' energy: -13.370 flat angles C4'-P-C4' energy: -34.553 flat angles P-C4'-P energy: -27.276 tors. eta vs tors. theta energy: -42.128 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 139 Temperature: 1.200000 Total energy: -542.792887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.792887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.792887 (E_RNA) where: Base-Base interactions energy: -389.510 where: short stacking energy: -151.860 Base-Backbone interact. energy: 1.426 local terms energy: -154.708483 where: bonds (distance) C4'-P energy: -38.845 bonds (distance) P-C4' energy: -14.384 flat angles C4'-P-C4' energy: -33.947 flat angles P-C4'-P energy: -25.794 tors. eta vs tors. theta energy: -41.738 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 139 Temperature: 1.250000 Total energy: -544.386154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.386154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.386154 (E_RNA) where: Base-Base interactions energy: -391.426 where: short stacking energy: -147.192 Base-Backbone interact. energy: 1.399 local terms energy: -154.359436 where: bonds (distance) C4'-P energy: -39.359 bonds (distance) P-C4' energy: -13.356 flat angles C4'-P-C4' energy: -34.081 flat angles P-C4'-P energy: -25.858 tors. eta vs tors. theta energy: -41.705 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 139 Temperature: 1.300000 Total energy: -546.662472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.662472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.662472 (E_RNA) where: Base-Base interactions energy: -391.710 where: short stacking energy: -147.225 Base-Backbone interact. energy: 1.441 local terms energy: -156.393377 where: bonds (distance) C4'-P energy: -38.635 bonds (distance) P-C4' energy: -12.384 flat angles C4'-P-C4' energy: -35.143 flat angles P-C4'-P energy: -28.980 tors. eta vs tors. theta energy: -41.251 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 139 Temperature: 1.350000 Total energy: -541.620378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.620378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.620378 (E_RNA) where: Base-Base interactions energy: -388.389 where: short stacking energy: -150.084 Base-Backbone interact. energy: 1.417 local terms energy: -154.647805 where: bonds (distance) C4'-P energy: -39.769 bonds (distance) P-C4' energy: -14.899 flat angles C4'-P-C4' energy: -31.568 flat angles P-C4'-P energy: -26.592 tors. eta vs tors. theta energy: -41.820 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 140 Temperature: 0.900000 Total energy: -561.434110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.434110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.434110 (E_RNA) where: Base-Base interactions energy: -400.630 where: short stacking energy: -153.529 Base-Backbone interact. energy: -1.589 local terms energy: -159.214722 where: bonds (distance) C4'-P energy: -37.737 bonds (distance) P-C4' energy: -15.396 flat angles C4'-P-C4' energy: -33.236 flat angles P-C4'-P energy: -29.092 tors. eta vs tors. theta energy: -43.754 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 140 Temperature: 0.950000 Total energy: -566.591655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.591655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.591655 (E_RNA) where: Base-Base interactions energy: -405.890 where: short stacking energy: -148.945 Base-Backbone interact. energy: 0.891 local terms energy: -161.592780 where: bonds (distance) C4'-P energy: -39.190 bonds (distance) P-C4' energy: -15.421 flat angles C4'-P-C4' energy: -34.413 flat angles P-C4'-P energy: -28.808 tors. eta vs tors. theta energy: -43.761 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 140 Temperature: 1.000000 Total energy: -550.345012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.345012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.345012 (E_RNA) where: Base-Base interactions energy: -390.951 where: short stacking energy: -152.691 Base-Backbone interact. energy: 1.435 local terms energy: -160.829087 where: bonds (distance) C4'-P energy: -38.614 bonds (distance) P-C4' energy: -15.160 flat angles C4'-P-C4' energy: -36.165 flat angles P-C4'-P energy: -26.506 tors. eta vs tors. theta energy: -44.386 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 140 Temperature: 1.050000 Total energy: -553.292594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.292594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.292594 (E_RNA) where: Base-Base interactions energy: -392.929 where: short stacking energy: -149.127 Base-Backbone interact. energy: 1.449 local terms energy: -161.812117 where: bonds (distance) C4'-P energy: -38.667 bonds (distance) P-C4' energy: -14.123 flat angles C4'-P-C4' energy: -36.415 flat angles P-C4'-P energy: -29.963 tors. eta vs tors. theta energy: -42.644 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 140 Temperature: 1.100000 Total energy: -558.287600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.287600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.287600 (E_RNA) where: Base-Base interactions energy: -396.601 where: short stacking energy: -155.347 Base-Backbone interact. energy: 0.239 local terms energy: -161.925448 where: bonds (distance) C4'-P energy: -37.571 bonds (distance) P-C4' energy: -15.650 flat angles C4'-P-C4' energy: -36.461 flat angles P-C4'-P energy: -29.613 tors. eta vs tors. theta energy: -42.631 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 140 Temperature: 1.150000 Total energy: -543.765977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.765977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.765977 (E_RNA) where: Base-Base interactions energy: -386.420 where: short stacking energy: -147.345 Base-Backbone interact. energy: 1.426 local terms energy: -158.772472 where: bonds (distance) C4'-P energy: -38.721 bonds (distance) P-C4' energy: -15.156 flat angles C4'-P-C4' energy: -36.710 flat angles P-C4'-P energy: -27.605 tors. eta vs tors. theta energy: -40.580 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 140 Temperature: 1.200000 Total energy: -565.495246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.495246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.495246 (E_RNA) where: Base-Base interactions energy: -411.401 where: short stacking energy: -150.054 Base-Backbone interact. energy: 1.492 local terms energy: -155.585912 where: bonds (distance) C4'-P energy: -36.929 bonds (distance) P-C4' energy: -15.399 flat angles C4'-P-C4' energy: -34.513 flat angles P-C4'-P energy: -27.331 tors. eta vs tors. theta energy: -41.414 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 140 Temperature: 1.250000 Total energy: -553.252487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.252487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.252487 (E_RNA) where: Base-Base interactions energy: -392.911 where: short stacking energy: -148.000 Base-Backbone interact. energy: 1.374 local terms energy: -161.715470 where: bonds (distance) C4'-P energy: -38.916 bonds (distance) P-C4' energy: -14.405 flat angles C4'-P-C4' energy: -35.971 flat angles P-C4'-P energy: -28.618 tors. eta vs tors. theta energy: -43.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 140 Temperature: 1.300000 Total energy: -544.028841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.028841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.028841 (E_RNA) where: Base-Base interactions energy: -385.060 where: short stacking energy: -145.363 Base-Backbone interact. energy: 0.862 local terms energy: -159.830910 where: bonds (distance) C4'-P energy: -38.055 bonds (distance) P-C4' energy: -15.396 flat angles C4'-P-C4' energy: -34.728 flat angles P-C4'-P energy: -27.986 tors. eta vs tors. theta energy: -43.666 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 140 Temperature: 1.350000 Total energy: -540.203515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.203515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.203515 (E_RNA) where: Base-Base interactions energy: -390.312 where: short stacking energy: -143.670 Base-Backbone interact. energy: 1.084 local terms energy: -150.975476 where: bonds (distance) C4'-P energy: -38.408 bonds (distance) P-C4' energy: -13.405 flat angles C4'-P-C4' energy: -32.617 flat angles P-C4'-P energy: -26.860 tors. eta vs tors. theta energy: -39.685 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 141 Temperature: 0.900000 Total energy: -551.674074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.674074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.674074 (E_RNA) where: Base-Base interactions energy: -392.210 where: short stacking energy: -157.087 Base-Backbone interact. energy: 1.454 local terms energy: -160.918292 where: bonds (distance) C4'-P energy: -39.583 bonds (distance) P-C4' energy: -15.160 flat angles C4'-P-C4' energy: -35.372 flat angles P-C4'-P energy: -28.471 tors. eta vs tors. theta energy: -42.333 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 141 Temperature: 0.950000 Total energy: -563.646261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.646261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.646261 (E_RNA) where: Base-Base interactions energy: -405.387 where: short stacking energy: -148.427 Base-Backbone interact. energy: 0.441 local terms energy: -158.699850 where: bonds (distance) C4'-P energy: -37.636 bonds (distance) P-C4' energy: -15.424 flat angles C4'-P-C4' energy: -35.609 flat angles P-C4'-P energy: -27.553 tors. eta vs tors. theta energy: -42.477 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 141 Temperature: 1.000000 Total energy: -546.892394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.892394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.892394 (E_RNA) where: Base-Base interactions energy: -391.838 where: short stacking energy: -151.817 Base-Backbone interact. energy: 1.440 local terms energy: -156.493883 where: bonds (distance) C4'-P energy: -38.987 bonds (distance) P-C4' energy: -15.191 flat angles C4'-P-C4' energy: -32.720 flat angles P-C4'-P energy: -28.362 tors. eta vs tors. theta energy: -41.234 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 141 Temperature: 1.050000 Total energy: -556.665637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.665637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.665637 (E_RNA) where: Base-Base interactions energy: -396.778 where: short stacking energy: -155.789 Base-Backbone interact. energy: 1.443 local terms energy: -161.331130 where: bonds (distance) C4'-P energy: -39.475 bonds (distance) P-C4' energy: -14.409 flat angles C4'-P-C4' energy: -36.394 flat angles P-C4'-P energy: -28.386 tors. eta vs tors. theta energy: -42.667 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 141 Temperature: 1.100000 Total energy: -553.881859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.881859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.881859 (E_RNA) where: Base-Base interactions energy: -390.244 where: short stacking energy: -154.105 Base-Backbone interact. energy: 1.447 local terms energy: -165.085316 where: bonds (distance) C4'-P energy: -39.103 bonds (distance) P-C4' energy: -14.737 flat angles C4'-P-C4' energy: -35.651 flat angles P-C4'-P energy: -29.171 tors. eta vs tors. theta energy: -46.423 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 141 Temperature: 1.150000 Total energy: -552.031483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.031483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.031483 (E_RNA) where: Base-Base interactions energy: -389.787 where: short stacking energy: -146.019 Base-Backbone interact. energy: 1.285 local terms energy: -163.528885 where: bonds (distance) C4'-P energy: -39.752 bonds (distance) P-C4' energy: -14.930 flat angles C4'-P-C4' energy: -36.798 flat angles P-C4'-P energy: -29.354 tors. eta vs tors. theta energy: -42.694 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 141 Temperature: 1.200000 Total energy: -540.163707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.163707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.163707 (E_RNA) where: Base-Base interactions energy: -385.631 where: short stacking energy: -147.970 Base-Backbone interact. energy: 1.347 local terms energy: -155.879464 where: bonds (distance) C4'-P energy: -39.483 bonds (distance) P-C4' energy: -14.877 flat angles C4'-P-C4' energy: -36.551 flat angles P-C4'-P energy: -26.482 tors. eta vs tors. theta energy: -38.487 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 141 Temperature: 1.250000 Total energy: -545.053833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.053833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.053833 (E_RNA) where: Base-Base interactions energy: -388.488 where: short stacking energy: -152.313 Base-Backbone interact. energy: 1.455 local terms energy: -158.020437 where: bonds (distance) C4'-P energy: -39.653 bonds (distance) P-C4' energy: -15.392 flat angles C4'-P-C4' energy: -32.985 flat angles P-C4'-P energy: -26.435 tors. eta vs tors. theta energy: -43.555 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 141 Temperature: 1.300000 Total energy: -554.871578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.871578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.871578 (E_RNA) where: Base-Base interactions energy: -395.858 where: short stacking energy: -152.782 Base-Backbone interact. energy: 1.447 local terms energy: -160.460681 where: bonds (distance) C4'-P energy: -39.645 bonds (distance) P-C4' energy: -14.092 flat angles C4'-P-C4' energy: -35.620 flat angles P-C4'-P energy: -27.217 tors. eta vs tors. theta energy: -43.887 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 141 Temperature: 1.350000 Total energy: -542.561260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.561260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.561260 (E_RNA) where: Base-Base interactions energy: -389.713 where: short stacking energy: -144.376 Base-Backbone interact. energy: 2.753 local terms energy: -155.601290 where: bonds (distance) C4'-P energy: -37.807 bonds (distance) P-C4' energy: -14.712 flat angles C4'-P-C4' energy: -34.588 flat angles P-C4'-P energy: -28.480 tors. eta vs tors. theta energy: -40.014 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 142 Temperature: 0.900000 Total energy: -557.207792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.207792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.207792 (E_RNA) where: Base-Base interactions energy: -395.452 where: short stacking energy: -155.048 Base-Backbone interact. energy: 1.446 local terms energy: -163.201601 where: bonds (distance) C4'-P energy: -37.441 bonds (distance) P-C4' energy: -13.819 flat angles C4'-P-C4' energy: -35.421 flat angles P-C4'-P energy: -29.981 tors. eta vs tors. theta energy: -46.539 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 142 Temperature: 0.950000 Total energy: -556.636731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.636731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.636731 (E_RNA) where: Base-Base interactions energy: -397.397 where: short stacking energy: -148.855 Base-Backbone interact. energy: 1.687 local terms energy: -160.926794 where: bonds (distance) C4'-P energy: -38.845 bonds (distance) P-C4' energy: -15.650 flat angles C4'-P-C4' energy: -36.328 flat angles P-C4'-P energy: -27.949 tors. eta vs tors. theta energy: -42.154 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 142 Temperature: 1.000000 Total energy: -550.614070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.614070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.614070 (E_RNA) where: Base-Base interactions energy: -393.734 where: short stacking energy: -151.743 Base-Backbone interact. energy: 1.544 local terms energy: -158.423849 where: bonds (distance) C4'-P energy: -38.535 bonds (distance) P-C4' energy: -14.737 flat angles C4'-P-C4' energy: -36.114 flat angles P-C4'-P energy: -28.898 tors. eta vs tors. theta energy: -40.140 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 142 Temperature: 1.050000 Total energy: -555.056014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.056014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.056014 (E_RNA) where: Base-Base interactions energy: -400.555 where: short stacking energy: -147.522 Base-Backbone interact. energy: 1.275 local terms energy: -155.776184 where: bonds (distance) C4'-P energy: -38.312 bonds (distance) P-C4' energy: -13.169 flat angles C4'-P-C4' energy: -34.679 flat angles P-C4'-P energy: -27.270 tors. eta vs tors. theta energy: -42.346 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 142 Temperature: 1.100000 Total energy: -553.993562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.993562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.993562 (E_RNA) where: Base-Base interactions energy: -391.855 where: short stacking energy: -157.193 Base-Backbone interact. energy: 1.407 local terms energy: -163.545240 where: bonds (distance) C4'-P energy: -38.419 bonds (distance) P-C4' energy: -14.923 flat angles C4'-P-C4' energy: -35.499 flat angles P-C4'-P energy: -27.558 tors. eta vs tors. theta energy: -47.145 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 142 Temperature: 1.150000 Total energy: -550.037020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.037020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.037020 (E_RNA) where: Base-Base interactions energy: -390.287 where: short stacking energy: -148.289 Base-Backbone interact. energy: 0.687 local terms energy: -160.437119 where: bonds (distance) C4'-P energy: -39.305 bonds (distance) P-C4' energy: -14.967 flat angles C4'-P-C4' energy: -35.156 flat angles P-C4'-P energy: -28.354 tors. eta vs tors. theta energy: -42.654 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 142 Temperature: 1.200000 Total energy: -537.369482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.369482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.369482 (E_RNA) where: Base-Base interactions energy: -381.280 where: short stacking energy: -138.968 Base-Backbone interact. energy: 1.374 local terms energy: -157.463321 where: bonds (distance) C4'-P energy: -39.421 bonds (distance) P-C4' energy: -13.430 flat angles C4'-P-C4' energy: -36.217 flat angles P-C4'-P energy: -28.032 tors. eta vs tors. theta energy: -40.362 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 142 Temperature: 1.250000 Total energy: -545.435091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.435091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.435091 (E_RNA) where: Base-Base interactions energy: -388.158 where: short stacking energy: -147.782 Base-Backbone interact. energy: 1.456 local terms energy: -158.732488 where: bonds (distance) C4'-P energy: -39.131 bonds (distance) P-C4' energy: -14.902 flat angles C4'-P-C4' energy: -32.492 flat angles P-C4'-P energy: -29.703 tors. eta vs tors. theta energy: -42.504 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 142 Temperature: 1.300000 Total energy: -545.328142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.328142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.328142 (E_RNA) where: Base-Base interactions energy: -387.187 where: short stacking energy: -152.804 Base-Backbone interact. energy: -0.089 local terms energy: -158.052990 where: bonds (distance) C4'-P energy: -38.271 bonds (distance) P-C4' energy: -14.635 flat angles C4'-P-C4' energy: -33.770 flat angles P-C4'-P energy: -28.024 tors. eta vs tors. theta energy: -43.353 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 142 Temperature: 1.350000 Total energy: -540.607988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.607988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.607988 (E_RNA) where: Base-Base interactions energy: -385.450 where: short stacking energy: -148.261 Base-Backbone interact. energy: 1.446 local terms energy: -156.604327 where: bonds (distance) C4'-P energy: -37.922 bonds (distance) P-C4' energy: -13.399 flat angles C4'-P-C4' energy: -34.834 flat angles P-C4'-P energy: -28.369 tors. eta vs tors. theta energy: -42.081 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 143 Temperature: 0.900000 Total energy: -559.356067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.356067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.356067 (E_RNA) where: Base-Base interactions energy: -395.699 where: short stacking energy: -155.736 Base-Backbone interact. energy: 1.456 local terms energy: -165.113000 where: bonds (distance) C4'-P energy: -38.755 bonds (distance) P-C4' energy: -15.160 flat angles C4'-P-C4' energy: -36.011 flat angles P-C4'-P energy: -29.370 tors. eta vs tors. theta energy: -45.817 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 143 Temperature: 0.950000 Total energy: -560.184411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.184411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.184411 (E_RNA) where: Base-Base interactions energy: -398.719 where: short stacking energy: -153.269 Base-Backbone interact. energy: 1.436 local terms energy: -162.901443 where: bonds (distance) C4'-P energy: -39.512 bonds (distance) P-C4' energy: -15.191 flat angles C4'-P-C4' energy: -36.275 flat angles P-C4'-P energy: -28.448 tors. eta vs tors. theta energy: -43.475 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 143 Temperature: 1.000000 Total energy: -555.006832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.006832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.006832 (E_RNA) where: Base-Base interactions energy: -393.491 where: short stacking energy: -154.351 Base-Backbone interact. energy: 1.446 local terms energy: -162.962044 where: bonds (distance) C4'-P energy: -39.421 bonds (distance) P-C4' energy: -15.414 flat angles C4'-P-C4' energy: -35.620 flat angles P-C4'-P energy: -28.968 tors. eta vs tors. theta energy: -43.539 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 143 Temperature: 1.050000 Total energy: -557.850675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.850675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.850675 (E_RNA) where: Base-Base interactions energy: -393.606 where: short stacking energy: -155.992 Base-Backbone interact. energy: 1.328 local terms energy: -165.572078 where: bonds (distance) C4'-P energy: -39.512 bonds (distance) P-C4' energy: -14.902 flat angles C4'-P-C4' energy: -35.686 flat angles P-C4'-P energy: -28.498 tors. eta vs tors. theta energy: -46.974 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 143 Temperature: 1.100000 Total energy: -547.725564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.725564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.725564 (E_RNA) where: Base-Base interactions energy: -386.786 where: short stacking energy: -149.011 Base-Backbone interact. energy: 1.222 local terms energy: -162.161793 where: bonds (distance) C4'-P energy: -38.817 bonds (distance) P-C4' energy: -14.504 flat angles C4'-P-C4' energy: -35.492 flat angles P-C4'-P energy: -27.825 tors. eta vs tors. theta energy: -45.523 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 143 Temperature: 1.150000 Total energy: -552.980060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.980060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.980060 (E_RNA) where: Base-Base interactions energy: -394.662 where: short stacking energy: -157.277 Base-Backbone interact. energy: 1.445 local terms energy: -159.763122 where: bonds (distance) C4'-P energy: -37.426 bonds (distance) P-C4' energy: -13.197 flat angles C4'-P-C4' energy: -36.458 flat angles P-C4'-P energy: -26.262 tors. eta vs tors. theta energy: -46.420 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 143 Temperature: 1.200000 Total energy: -541.327244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.327244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.327244 (E_RNA) where: Base-Base interactions energy: -386.099 where: short stacking energy: -145.400 Base-Backbone interact. energy: 1.451 local terms energy: -156.679945 where: bonds (distance) C4'-P energy: -37.745 bonds (distance) P-C4' energy: -15.392 flat angles C4'-P-C4' energy: -35.162 flat angles P-C4'-P energy: -27.837 tors. eta vs tors. theta energy: -40.544 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 143 Temperature: 1.250000 Total energy: -552.798891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.798891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.798891 (E_RNA) where: Base-Base interactions energy: -396.306 where: short stacking energy: -152.152 Base-Backbone interact. energy: 1.454 local terms energy: -157.946207 where: bonds (distance) C4'-P energy: -39.032 bonds (distance) P-C4' energy: -13.881 flat angles C4'-P-C4' energy: -36.461 flat angles P-C4'-P energy: -26.786 tors. eta vs tors. theta energy: -41.786 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 143 Temperature: 1.300000 Total energy: -547.659848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.659848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.659848 (E_RNA) where: Base-Base interactions energy: -391.485 where: short stacking energy: -150.882 Base-Backbone interact. energy: 0.818 local terms energy: -156.992328 where: bonds (distance) C4'-P energy: -38.845 bonds (distance) P-C4' energy: -15.424 flat angles C4'-P-C4' energy: -35.970 flat angles P-C4'-P energy: -24.328 tors. eta vs tors. theta energy: -42.424 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 143 Temperature: 1.350000 Total energy: -537.752084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.752084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.752084 (E_RNA) where: Base-Base interactions energy: -386.189 where: short stacking energy: -143.466 Base-Backbone interact. energy: 1.432 local terms energy: -152.995376 where: bonds (distance) C4'-P energy: -38.262 bonds (distance) P-C4' energy: -14.092 flat angles C4'-P-C4' energy: -34.790 flat angles P-C4'-P energy: -26.355 tors. eta vs tors. theta energy: -39.496 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 144 Temperature: 0.900000 Total energy: -558.375620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.375620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.375620 (E_RNA) where: Base-Base interactions energy: -398.091 where: short stacking energy: -155.067 Base-Backbone interact. energy: 1.357 local terms energy: -161.641846 where: bonds (distance) C4'-P energy: -39.351 bonds (distance) P-C4' energy: -14.022 flat angles C4'-P-C4' energy: -34.336 flat angles P-C4'-P energy: -29.265 tors. eta vs tors. theta energy: -44.667 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 144 Temperature: 0.950000 Total energy: -560.576263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.576263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.576263 (E_RNA) where: Base-Base interactions energy: -400.394 where: short stacking energy: -154.059 Base-Backbone interact. energy: 1.443 local terms energy: -161.625484 where: bonds (distance) C4'-P energy: -38.817 bonds (distance) P-C4' energy: -13.504 flat angles C4'-P-C4' energy: -36.516 flat angles P-C4'-P energy: -30.171 tors. eta vs tors. theta energy: -42.618 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 144 Temperature: 1.000000 Total energy: -558.900143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.900143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.900143 (E_RNA) where: Base-Base interactions energy: -396.765 where: short stacking energy: -150.652 Base-Backbone interact. energy: -1.491 local terms energy: -160.643877 where: bonds (distance) C4'-P energy: -38.755 bonds (distance) P-C4' energy: -14.905 flat angles C4'-P-C4' energy: -34.021 flat angles P-C4'-P energy: -30.123 tors. eta vs tors. theta energy: -42.839 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 144 Temperature: 1.050000 Total energy: -547.255058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.255058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.255058 (E_RNA) where: Base-Base interactions energy: -390.046 where: short stacking energy: -145.880 Base-Backbone interact. energy: 2.138 local terms energy: -159.347727 where: bonds (distance) C4'-P energy: -39.219 bonds (distance) P-C4' energy: -14.476 flat angles C4'-P-C4' energy: -36.380 flat angles P-C4'-P energy: -28.850 tors. eta vs tors. theta energy: -40.424 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 144 Temperature: 1.100000 Total energy: -553.549946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.549946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.549946 (E_RNA) where: Base-Base interactions energy: -391.802 where: short stacking energy: -149.875 Base-Backbone interact. energy: 1.273 local terms energy: -163.021394 where: bonds (distance) C4'-P energy: -38.516 bonds (distance) P-C4' energy: -15.156 flat angles C4'-P-C4' energy: -35.220 flat angles P-C4'-P energy: -29.203 tors. eta vs tors. theta energy: -44.927 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 144 Temperature: 1.150000 Total energy: -546.331350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.331350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.331350 (E_RNA) where: Base-Base interactions energy: -389.306 where: short stacking energy: -149.444 Base-Backbone interact. energy: 1.379 local terms energy: -158.405157 where: bonds (distance) C4'-P energy: -37.194 bonds (distance) P-C4' energy: -14.501 flat angles C4'-P-C4' energy: -36.506 flat angles P-C4'-P energy: -28.243 tors. eta vs tors. theta energy: -41.962 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 144 Temperature: 1.200000 Total energy: -555.057015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.057015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.057015 (E_RNA) where: Base-Base interactions energy: -393.022 where: short stacking energy: -155.562 Base-Backbone interact. energy: 1.443 local terms energy: -163.477742 where: bonds (distance) C4'-P energy: -38.791 bonds (distance) P-C4' energy: -14.706 flat angles C4'-P-C4' energy: -34.938 flat angles P-C4'-P energy: -29.511 tors. eta vs tors. theta energy: -45.531 Dist. restrs. and SS energy: 0.000 (S_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: 144 Temperature: 1.250000 Total energy: -553.278764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.278764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.278764 (E_RNA) where: Base-Base interactions energy: -396.327 where: short stacking energy: -152.877 Base-Backbone interact. energy: 0.575 local terms energy: -157.527033 where: bonds (distance) C4'-P energy: -38.907 bonds (distance) P-C4' energy: -14.970 flat angles C4'-P-C4' energy: -32.668 flat angles P-C4'-P energy: -27.879 tors. eta vs tors. theta energy: -43.103 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 144 Temperature: 1.300000 Total energy: -546.124206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.124206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.124206 (E_RNA) where: Base-Base interactions energy: -389.440 where: short stacking energy: -149.971 Base-Backbone interact. energy: 1.448 local terms energy: -158.132228 where: bonds (distance) C4'-P energy: -39.806 bonds (distance) P-C4' energy: -15.657 flat angles C4'-P-C4' energy: -33.444 flat angles P-C4'-P energy: -26.292 tors. eta vs tors. theta energy: -42.934 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 144 Temperature: 1.350000 Total energy: -539.664830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.664830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.664830 (E_RNA) where: Base-Base interactions energy: -386.340 where: short stacking energy: -144.058 Base-Backbone interact. energy: 1.431 local terms energy: -154.756253 where: bonds (distance) C4'-P energy: -39.645 bonds (distance) P-C4' energy: -15.389 flat angles C4'-P-C4' energy: -32.420 flat angles P-C4'-P energy: -29.164 tors. eta vs tors. theta energy: -38.138 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 145 Temperature: 0.900000 Total energy: -555.187341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.187341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.187341 (E_RNA) where: Base-Base interactions energy: -392.450 where: short stacking energy: -152.695 Base-Backbone interact. energy: 1.457 local terms energy: -164.193936 where: bonds (distance) C4'-P energy: -39.173 bonds (distance) P-C4' energy: -15.650 flat angles C4'-P-C4' energy: -36.439 flat angles P-C4'-P energy: -29.395 tors. eta vs tors. theta energy: -43.537 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 145 Temperature: 0.950000 Total energy: -559.182334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.182334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.182334 (E_RNA) where: Base-Base interactions energy: -396.637 where: short stacking energy: -154.731 Base-Backbone interact. energy: 0.901 local terms energy: -163.446730 where: bonds (distance) C4'-P energy: -39.335 bonds (distance) P-C4' energy: -15.421 flat angles C4'-P-C4' energy: -36.711 flat angles P-C4'-P energy: -28.345 tors. eta vs tors. theta energy: -43.635 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 145 Temperature: 1.000000 Total energy: -555.718142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.718142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.718142 (E_RNA) where: Base-Base interactions energy: -398.214 where: short stacking energy: -150.764 Base-Backbone interact. energy: 2.031 local terms energy: -159.535117 where: bonds (distance) C4'-P energy: -39.281 bonds (distance) P-C4' energy: -15.417 flat angles C4'-P-C4' energy: -35.428 flat angles P-C4'-P energy: -28.842 tors. eta vs tors. theta energy: -40.567 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 145 Temperature: 1.050000 Total energy: -554.448949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.448949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.448949 (E_RNA) where: Base-Base interactions energy: -394.893 where: short stacking energy: -154.767 Base-Backbone interact. energy: 1.452 local terms energy: -161.007935 where: bonds (distance) C4'-P energy: -39.181 bonds (distance) P-C4' energy: -15.181 flat angles C4'-P-C4' energy: -34.564 flat angles P-C4'-P energy: -28.243 tors. eta vs tors. theta energy: -43.839 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 145 Temperature: 1.100000 Total energy: -554.378906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.378906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.378906 (E_RNA) where: Base-Base interactions energy: -395.937 where: short stacking energy: -154.379 Base-Backbone interact. energy: 1.419 local terms energy: -159.861033 where: bonds (distance) C4'-P energy: -38.667 bonds (distance) P-C4' energy: -15.131 flat angles C4'-P-C4' energy: -35.094 flat angles P-C4'-P energy: -28.019 tors. eta vs tors. theta energy: -42.950 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 145 Temperature: 1.150000 Total energy: -552.548004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.548004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.548004 (E_RNA) where: Base-Base interactions energy: -393.529 where: short stacking energy: -150.431 Base-Backbone interact. energy: 1.446 local terms energy: -160.464838 where: bonds (distance) C4'-P energy: -39.451 bonds (distance) P-C4' energy: -15.181 flat angles C4'-P-C4' energy: -33.002 flat angles P-C4'-P energy: -28.971 tors. eta vs tors. theta energy: -43.860 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 145 Temperature: 1.200000 Total energy: -549.422791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.422791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.422791 (E_RNA) where: Base-Base interactions energy: -390.479 where: short stacking energy: -153.064 Base-Backbone interact. energy: 1.442 local terms energy: -160.385354 where: bonds (distance) C4'-P energy: -35.827 bonds (distance) P-C4' energy: -15.650 flat angles C4'-P-C4' energy: -35.274 flat angles P-C4'-P energy: -28.024 tors. eta vs tors. theta energy: -45.610 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 145 Temperature: 1.250000 Total energy: -548.912699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.912699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.912699 (E_RNA) where: Base-Base interactions energy: -392.466 where: short stacking energy: -153.951 Base-Backbone interact. energy: 0.982 local terms energy: -157.428429 where: bonds (distance) C4'-P energy: -36.440 bonds (distance) P-C4' energy: -15.181 flat angles C4'-P-C4' energy: -34.686 flat angles P-C4'-P energy: -28.493 tors. eta vs tors. theta energy: -42.629 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 145 Temperature: 1.300000 Total energy: -544.748648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.748648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.748648 (E_RNA) where: Base-Base interactions energy: -388.779 where: short stacking energy: -149.956 Base-Backbone interact. energy: 1.221 local terms energy: -157.190705 where: bonds (distance) C4'-P energy: -37.939 bonds (distance) P-C4' energy: -14.504 flat angles C4'-P-C4' energy: -34.020 flat angles P-C4'-P energy: -28.817 tors. eta vs tors. theta energy: -41.910 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 145 Temperature: 1.350000 Total energy: -558.853149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.853149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.853149 (E_RNA) where: Base-Base interactions energy: -401.791 where: short stacking energy: -149.967 Base-Backbone interact. energy: 1.348 local terms energy: -158.409529 where: bonds (distance) C4'-P energy: -37.657 bonds (distance) P-C4' energy: -14.666 flat angles C4'-P-C4' energy: -36.340 flat angles P-C4'-P energy: -27.769 tors. eta vs tors. theta energy: -41.977 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 146 Temperature: 0.900000 Total energy: -554.907300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.907300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.907300 (E_RNA) where: Base-Base interactions energy: -396.667 where: short stacking energy: -147.977 Base-Backbone interact. energy: 1.204 local terms energy: -159.445199 where: bonds (distance) C4'-P energy: -37.542 bonds (distance) P-C4' energy: -15.421 flat angles C4'-P-C4' energy: -34.624 flat angles P-C4'-P energy: -29.290 tors. eta vs tors. theta energy: -42.569 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 146 Temperature: 0.950000 Total energy: -556.260459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.260459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.260459 (E_RNA) where: Base-Base interactions energy: -391.840 where: short stacking energy: -157.681 Base-Backbone interact. energy: 1.432 local terms energy: -165.852565 where: bonds (distance) C4'-P energy: -39.128 bonds (distance) P-C4' energy: -15.131 flat angles C4'-P-C4' energy: -35.832 flat angles P-C4'-P energy: -29.211 tors. eta vs tors. theta energy: -46.550 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 146 Temperature: 1.000000 Total energy: -565.351312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.351312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.351312 (E_RNA) where: Base-Base interactions energy: -405.901 where: short stacking energy: -147.865 Base-Backbone interact. energy: 1.407 local terms energy: -160.856967 where: bonds (distance) C4'-P energy: -40.100 bonds (distance) P-C4' energy: -14.948 flat angles C4'-P-C4' energy: -35.776 flat angles P-C4'-P energy: -28.220 tors. eta vs tors. theta energy: -41.812 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 146 Temperature: 1.050000 Total energy: -550.939307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.939307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.939307 (E_RNA) where: Base-Base interactions energy: -390.270 where: short stacking energy: -149.223 Base-Backbone interact. energy: 1.350 local terms energy: -162.019468 where: bonds (distance) C4'-P energy: -38.916 bonds (distance) P-C4' energy: -15.396 flat angles C4'-P-C4' energy: -35.870 flat angles P-C4'-P energy: -28.482 tors. eta vs tors. theta energy: -43.356 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 146 Temperature: 1.100000 Total energy: -553.077531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.077531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.077531 (E_RNA) where: Base-Base interactions energy: -392.837 where: short stacking energy: -152.185 Base-Backbone interact. energy: 1.439 local terms energy: -161.679569 where: bonds (distance) C4'-P energy: -39.760 bonds (distance) P-C4' energy: -14.967 flat angles C4'-P-C4' energy: -36.501 flat angles P-C4'-P energy: -27.425 tors. eta vs tors. theta energy: -43.027 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 146 Temperature: 1.150000 Total energy: -555.875839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.875839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.875839 (E_RNA) where: Base-Base interactions energy: -395.351 where: short stacking energy: -156.282 Base-Backbone interact. energy: 1.452 local terms energy: -161.976315 where: bonds (distance) C4'-P energy: -39.413 bonds (distance) P-C4' energy: -14.144 flat angles C4'-P-C4' energy: -35.338 flat angles P-C4'-P energy: -28.318 tors. eta vs tors. theta energy: -44.764 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 146 Temperature: 1.200000 Total energy: -553.689792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.689792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.689792 (E_RNA) where: Base-Base interactions energy: -393.552 where: short stacking energy: -151.562 Base-Backbone interact. energy: 1.454 local terms energy: -161.591509 where: bonds (distance) C4'-P energy: -39.777 bonds (distance) P-C4' energy: -15.156 flat angles C4'-P-C4' energy: -35.359 flat angles P-C4'-P energy: -28.945 tors. eta vs tors. theta energy: -42.354 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 146 Temperature: 1.250000 Total energy: -554.237267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.237267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.237267 (E_RNA) where: Base-Base interactions energy: -399.535 where: short stacking energy: -146.998 Base-Backbone interact. energy: 1.428 local terms energy: -156.130441 where: bonds (distance) C4'-P energy: -37.546 bonds (distance) P-C4' energy: -14.114 flat angles C4'-P-C4' energy: -34.923 flat angles P-C4'-P energy: -26.530 tors. eta vs tors. theta energy: -43.018 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 146 Temperature: 1.300000 Total energy: -552.350612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.350612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.350612 (E_RNA) where: Base-Base interactions energy: -392.271 where: short stacking energy: -153.893 Base-Backbone interact. energy: 1.436 local terms energy: -161.515275 where: bonds (distance) C4'-P energy: -38.498 bonds (distance) P-C4' energy: -15.188 flat angles C4'-P-C4' energy: -35.194 flat angles P-C4'-P energy: -28.425 tors. eta vs tors. theta energy: -44.211 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 146 Temperature: 1.350000 Total energy: -550.998321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.998321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.998321 (E_RNA) where: Base-Base interactions energy: -390.365 where: short stacking energy: -152.326 Base-Backbone interact. energy: 1.447 local terms energy: -162.080995 where: bonds (distance) C4'-P energy: -38.912 bonds (distance) P-C4' energy: -15.184 flat angles C4'-P-C4' energy: -34.470 flat angles P-C4'-P energy: -28.553 tors. eta vs tors. theta energy: -44.961 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 147 Temperature: 0.900000 Total energy: -559.438624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.438624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.438624 (E_RNA) where: Base-Base interactions energy: -400.510 where: short stacking energy: -148.855 Base-Backbone interact. energy: 1.450 local terms energy: -160.378405 where: bonds (distance) C4'-P energy: -36.740 bonds (distance) P-C4' energy: -15.421 flat angles C4'-P-C4' energy: -36.607 flat angles P-C4'-P energy: -29.000 tors. eta vs tors. theta energy: -42.611 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 147 Temperature: 0.950000 Total energy: -560.982208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.982208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.982208 (E_RNA) where: Base-Base interactions energy: -403.212 where: short stacking energy: -149.182 Base-Backbone interact. energy: 1.435 local terms energy: -159.204379 where: bonds (distance) C4'-P energy: -38.648 bonds (distance) P-C4' energy: -13.250 flat angles C4'-P-C4' energy: -35.689 flat angles P-C4'-P energy: -28.064 tors. eta vs tors. theta energy: -43.554 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 147 Temperature: 1.000000 Total energy: -556.783220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.783220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.783220 (E_RNA) where: Base-Base interactions energy: -396.189 where: short stacking energy: -154.920 Base-Backbone interact. energy: 1.456 local terms energy: -162.050567 where: bonds (distance) C4'-P energy: -38.154 bonds (distance) P-C4' energy: -14.948 flat angles C4'-P-C4' energy: -35.070 flat angles P-C4'-P energy: -29.197 tors. eta vs tors. theta energy: -44.681 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 147 Temperature: 1.050000 Total energy: -553.955961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.955961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.955961 (E_RNA) where: Base-Base interactions energy: -395.459 where: short stacking energy: -151.842 Base-Backbone interact. energy: 1.452 local terms energy: -159.949387 where: bonds (distance) C4'-P energy: -39.306 bonds (distance) P-C4' energy: -14.923 flat angles C4'-P-C4' energy: -34.101 flat angles P-C4'-P energy: -28.268 tors. eta vs tors. theta energy: -43.351 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 147 Temperature: 1.100000 Total energy: -545.338153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.338153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.338153 (E_RNA) where: Base-Base interactions energy: -387.340 where: short stacking energy: -150.496 Base-Backbone interact. energy: 1.415 local terms energy: -159.413490 where: bonds (distance) C4'-P energy: -39.769 bonds (distance) P-C4' energy: -15.160 flat angles C4'-P-C4' energy: -34.141 flat angles P-C4'-P energy: -28.698 tors. eta vs tors. theta energy: -41.646 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 147 Temperature: 1.150000 Total energy: -551.276544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.276544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.276544 (E_RNA) where: Base-Base interactions energy: -392.140 where: short stacking energy: -154.368 Base-Backbone interact. energy: 1.457 local terms energy: -160.593266 where: bonds (distance) C4'-P energy: -39.351 bonds (distance) P-C4' energy: -11.331 flat angles C4'-P-C4' energy: -36.357 flat angles P-C4'-P energy: -29.176 tors. eta vs tors. theta energy: -44.379 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 147 Temperature: 1.200000 Total energy: -551.950129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.950129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.950129 (E_RNA) where: Base-Base interactions energy: -389.836 where: short stacking energy: -151.777 Base-Backbone interact. energy: 1.449 local terms energy: -163.563529 where: bonds (distance) C4'-P energy: -39.173 bonds (distance) P-C4' energy: -14.967 flat angles C4'-P-C4' energy: -36.442 flat angles P-C4'-P energy: -28.736 tors. eta vs tors. theta energy: -44.246 Dist. restrs. and SS energy: 0.000 (S_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: -544.122957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.122957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.122957 (E_RNA) where: Base-Base interactions energy: -387.121 where: short stacking energy: -145.794 Base-Backbone interact. energy: 1.371 local terms energy: -158.372617 where: bonds (distance) C4'-P energy: -38.987 bonds (distance) P-C4' energy: -14.110 flat angles C4'-P-C4' energy: -32.822 flat angles P-C4'-P energy: -29.016 tors. eta vs tors. theta energy: -43.438 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 147 Temperature: 1.300000 Total energy: -545.629951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.629951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.629951 (E_RNA) where: Base-Base interactions energy: -388.639 where: short stacking energy: -143.065 Base-Backbone interact. energy: 1.410 local terms energy: -158.400902 where: bonds (distance) C4'-P energy: -37.451 bonds (distance) P-C4' energy: -15.424 flat angles C4'-P-C4' energy: -34.822 flat angles P-C4'-P energy: -28.600 tors. eta vs tors. theta energy: -42.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 147 Temperature: 1.350000 Total energy: -540.650412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.650412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.650412 (E_RNA) where: Base-Base interactions energy: -386.119 where: short stacking energy: -149.660 Base-Backbone interact. energy: 2.310 local terms energy: -156.841199 where: bonds (distance) C4'-P energy: -39.023 bonds (distance) P-C4' energy: -15.184 flat angles C4'-P-C4' energy: -35.106 flat angles P-C4'-P energy: -26.901 tors. eta vs tors. theta energy: -40.627 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 148 Temperature: 0.900000 Total energy: -566.996727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.996727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.996727 (E_RNA) where: Base-Base interactions energy: -406.895 where: short stacking energy: -150.154 Base-Backbone interact. energy: 1.390 local terms energy: -161.491847 where: bonds (distance) C4'-P energy: -39.744 bonds (distance) P-C4' energy: -15.131 flat angles C4'-P-C4' energy: -36.111 flat angles P-C4'-P energy: -27.785 tors. eta vs tors. theta energy: -42.720 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 148 Temperature: 0.950000 Total energy: -563.416114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.416114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.416114 (E_RNA) where: Base-Base interactions energy: -407.358 where: short stacking energy: -149.010 Base-Backbone interact. energy: 1.747 local terms energy: -157.804967 where: bonds (distance) C4'-P energy: -39.591 bonds (distance) P-C4' energy: -14.080 flat angles C4'-P-C4' energy: -33.521 flat angles P-C4'-P energy: -28.878 tors. eta vs tors. theta energy: -41.735 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 148 Temperature: 1.000000 Total energy: -558.610621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.610621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.610621 (E_RNA) where: Base-Base interactions energy: -402.854 where: short stacking energy: -151.265 Base-Backbone interact. energy: 2.856 local terms energy: -158.613070 where: bonds (distance) C4'-P energy: -37.753 bonds (distance) P-C4' energy: -14.923 flat angles C4'-P-C4' energy: -35.243 flat angles P-C4'-P energy: -28.248 tors. eta vs tors. theta energy: -42.446 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 148 Temperature: 1.050000 Total energy: -547.898810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.898810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.898810 (E_RNA) where: Base-Base interactions energy: -391.769 where: short stacking energy: -153.018 Base-Backbone interact. energy: -0.065 local terms energy: -156.064740 where: bonds (distance) C4'-P energy: -37.790 bonds (distance) P-C4' energy: -15.163 flat angles C4'-P-C4' energy: -35.109 flat angles P-C4'-P energy: -25.256 tors. eta vs tors. theta energy: -42.747 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 148 Temperature: 1.100000 Total energy: -555.193301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.193301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.193301 (E_RNA) where: Base-Base interactions energy: -397.586 where: short stacking energy: -155.063 Base-Backbone interact. energy: 1.419 local terms energy: -159.026565 where: bonds (distance) C4'-P energy: -35.283 bonds (distance) P-C4' energy: -15.184 flat angles C4'-P-C4' energy: -35.830 flat angles P-C4'-P energy: -27.474 tors. eta vs tors. theta energy: -45.254 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 148 Temperature: 1.150000 Total energy: -550.917397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.917397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.917397 (E_RNA) where: Base-Base interactions energy: -391.428 where: short stacking energy: -153.279 Base-Backbone interact. energy: 1.007 local terms energy: -160.496358 where: bonds (distance) C4'-P energy: -39.574 bonds (distance) P-C4' energy: -14.970 flat angles C4'-P-C4' energy: -33.310 flat angles P-C4'-P energy: -28.709 tors. eta vs tors. theta energy: -43.932 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 148 Temperature: 1.200000 Total energy: -549.991924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.991924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.991924 (E_RNA) where: Base-Base interactions energy: -396.310 where: short stacking energy: -153.783 Base-Backbone interact. energy: 0.526 local terms energy: -154.207545 where: bonds (distance) C4'-P energy: -36.992 bonds (distance) P-C4' energy: -13.141 flat angles C4'-P-C4' energy: -34.583 flat angles P-C4'-P energy: -26.709 tors. eta vs tors. theta energy: -42.782 Dist. restrs. and SS energy: 0.000 (S_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: -541.759431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.759431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.759431 (E_RNA) where: Base-Base interactions energy: -386.574 where: short stacking energy: -149.149 Base-Backbone interact. energy: 1.437 local terms energy: -156.622290 where: bonds (distance) C4'-P energy: -38.552 bonds (distance) P-C4' energy: -15.166 flat angles C4'-P-C4' energy: -34.069 flat angles P-C4'-P energy: -28.621 tors. eta vs tors. theta energy: -40.215 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 148 Temperature: 1.300000 Total energy: -553.315180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.315180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.315180 (E_RNA) where: Base-Base interactions energy: -399.282 where: short stacking energy: -156.092 Base-Backbone interact. energy: 3.279 local terms energy: -157.312309 where: bonds (distance) C4'-P energy: -39.885 bonds (distance) P-C4' energy: -15.163 flat angles C4'-P-C4' energy: -34.342 flat angles P-C4'-P energy: -25.426 tors. eta vs tors. theta energy: -42.497 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 148 Temperature: 1.350000 Total energy: -547.086471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.086471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.086471 (E_RNA) where: Base-Base interactions energy: -393.377 where: short stacking energy: -153.662 Base-Backbone interact. energy: 1.437 local terms energy: -155.146333 where: bonds (distance) C4'-P energy: -35.827 bonds (distance) P-C4' energy: -14.384 flat angles C4'-P-C4' energy: -35.368 flat angles P-C4'-P energy: -26.561 tors. eta vs tors. theta energy: -43.005 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 149 Temperature: 0.900000 Total energy: -567.802508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.802508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.802508 (E_RNA) where: Base-Base interactions energy: -414.052 where: short stacking energy: -154.056 Base-Backbone interact. energy: 1.968 local terms energy: -155.719204 where: bonds (distance) C4'-P energy: -38.050 bonds (distance) P-C4' energy: -12.712 flat angles C4'-P-C4' energy: -34.549 flat angles P-C4'-P energy: -29.316 tors. eta vs tors. theta energy: -41.092 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 149 Temperature: 0.950000 Total energy: -560.893156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.893156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.893156 (E_RNA) where: Base-Base interactions energy: -404.538 where: short stacking energy: -149.777 Base-Backbone interact. energy: -0.095 local terms energy: -156.259942 where: bonds (distance) C4'-P energy: -38.845 bonds (distance) P-C4' energy: -13.663 flat angles C4'-P-C4' energy: -36.816 flat angles P-C4'-P energy: -26.336 tors. eta vs tors. theta energy: -40.600 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 149 Temperature: 1.000000 Total energy: -552.890309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.890309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.890309 (E_RNA) where: Base-Base interactions energy: -393.262 where: short stacking energy: -152.512 Base-Backbone interact. energy: 1.449 local terms energy: -161.077467 where: bonds (distance) C4'-P energy: -39.521 bonds (distance) P-C4' energy: -14.280 flat angles C4'-P-C4' energy: -34.270 flat angles P-C4'-P energy: -28.175 tors. eta vs tors. theta energy: -44.832 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 149 Temperature: 1.050000 Total energy: -558.203783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.203783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.203783 (E_RNA) where: Base-Base interactions energy: -397.715 where: short stacking energy: -152.804 Base-Backbone interact. energy: 0.252 local terms energy: -160.740955 where: bonds (distance) C4'-P energy: -39.459 bonds (distance) P-C4' energy: -15.653 flat angles C4'-P-C4' energy: -34.503 flat angles P-C4'-P energy: -27.942 tors. eta vs tors. theta energy: -43.184 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 149 Temperature: 1.100000 Total energy: -555.616665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.616665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.616665 (E_RNA) where: Base-Base interactions energy: -396.604 where: short stacking energy: -156.262 Base-Backbone interact. energy: 1.452 local terms energy: -160.464907 where: bonds (distance) C4'-P energy: -37.186 bonds (distance) P-C4' energy: -14.050 flat angles C4'-P-C4' energy: -35.509 flat angles P-C4'-P energy: -26.927 tors. eta vs tors. theta energy: -46.793 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 149 Temperature: 1.150000 Total energy: -550.223705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.223705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.223705 (E_RNA) where: Base-Base interactions energy: -392.889 where: short stacking energy: -149.870 Base-Backbone interact. energy: 1.420 local terms energy: -158.754504 where: bonds (distance) C4'-P energy: -39.475 bonds (distance) P-C4' energy: -14.967 flat angles C4'-P-C4' energy: -33.888 flat angles P-C4'-P energy: -29.406 tors. eta vs tors. theta energy: -41.018 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 149 Temperature: 1.200000 Total energy: -554.218568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.218568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.218568 (E_RNA) where: Base-Base interactions energy: -393.264 where: short stacking energy: -150.734 Base-Backbone interact. energy: 1.456 local terms energy: -162.410262 where: bonds (distance) C4'-P energy: -39.359 bonds (distance) P-C4' energy: -15.653 flat angles C4'-P-C4' energy: -35.851 flat angles P-C4'-P energy: -28.505 tors. eta vs tors. theta energy: -43.041 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 149 Temperature: 1.250000 Total energy: -547.399394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.399394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.399394 (E_RNA) where: Base-Base interactions energy: -387.758 where: short stacking energy: -153.564 Base-Backbone interact. energy: 1.343 local terms energy: -160.984693 where: bonds (distance) C4'-P energy: -38.278 bonds (distance) P-C4' energy: -15.417 flat angles C4'-P-C4' energy: -35.435 flat angles P-C4'-P energy: -28.593 tors. eta vs tors. theta energy: -43.262 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 149 Temperature: 1.300000 Total energy: -547.963902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.963902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.963902 (E_RNA) where: Base-Base interactions energy: -388.482 where: short stacking energy: -148.388 Base-Backbone interact. energy: 1.456 local terms energy: -160.937626 where: bonds (distance) C4'-P energy: -38.543 bonds (distance) P-C4' energy: -15.421 flat angles C4'-P-C4' energy: -34.211 flat angles P-C4'-P energy: -29.182 tors. eta vs tors. theta energy: -43.581 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 149 Temperature: 1.350000 Total energy: -543.391775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.391775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.391775 (E_RNA) where: Base-Base interactions energy: -385.992 where: short stacking energy: -145.324 Base-Backbone interact. energy: 1.385 local terms energy: -158.784866 where: bonds (distance) C4'-P energy: -39.483 bonds (distance) P-C4' energy: -15.188 flat angles C4'-P-C4' energy: -36.450 flat angles P-C4'-P energy: -25.081 tors. eta vs tors. theta energy: -42.583 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 150 Temperature: 0.900000 Total energy: -569.442816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.442816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.442816 (E_RNA) where: Base-Base interactions energy: -414.807 where: short stacking energy: -153.651 Base-Backbone interact. energy: 1.821 local terms energy: -156.456766 where: bonds (distance) C4'-P energy: -38.519 bonds (distance) P-C4' energy: -14.114 flat angles C4'-P-C4' energy: -32.931 flat angles P-C4'-P energy: -28.698 tors. eta vs tors. theta energy: -42.196 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 150 Temperature: 0.950000 Total energy: -557.418752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.418752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.418752 (E_RNA) where: Base-Base interactions energy: -395.309 where: short stacking energy: -156.624 Base-Backbone interact. energy: 1.431 local terms energy: -163.541154 where: bonds (distance) C4'-P energy: -39.628 bonds (distance) P-C4' energy: -14.709 flat angles C4'-P-C4' energy: -35.467 flat angles P-C4'-P energy: -27.035 tors. eta vs tors. theta energy: -46.702 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 150 Temperature: 1.000000 Total energy: -556.881292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.881292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.881292 (E_RNA) where: Base-Base interactions energy: -394.537 where: short stacking energy: -152.065 Base-Backbone interact. energy: 0.773 local terms energy: -163.117778 where: bonds (distance) C4'-P energy: -38.543 bonds (distance) P-C4' energy: -15.653 flat angles C4'-P-C4' energy: -35.300 flat angles P-C4'-P energy: -29.460 tors. eta vs tors. theta energy: -44.160 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 150 Temperature: 1.050000 Total energy: -554.061735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.061735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.061735 (E_RNA) where: Base-Base interactions energy: -393.779 where: short stacking energy: -148.847 Base-Backbone interact. energy: 1.421 local terms energy: -161.704123 where: bonds (distance) C4'-P energy: -37.745 bonds (distance) P-C4' energy: -14.350 flat angles C4'-P-C4' energy: -35.530 flat angles P-C4'-P energy: -29.832 tors. eta vs tors. theta energy: -44.247 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 150 Temperature: 1.100000 Total energy: -546.344695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.344695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.344695 (E_RNA) where: Base-Base interactions energy: -389.063 where: short stacking energy: -155.557 Base-Backbone interact. energy: 1.290 local terms energy: -158.571212 where: bonds (distance) C4'-P energy: -39.219 bonds (distance) P-C4' energy: -14.963 flat angles C4'-P-C4' energy: -34.793 flat angles P-C4'-P energy: -27.295 tors. eta vs tors. theta energy: -42.302 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 150 Temperature: 1.150000 Total energy: -552.518635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.518635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.518635 (E_RNA) where: Base-Base interactions energy: -392.257 where: short stacking energy: -154.424 Base-Backbone interact. energy: 1.410 local terms energy: -161.671693 where: bonds (distance) C4'-P energy: -39.147 bonds (distance) P-C4' energy: -15.160 flat angles C4'-P-C4' energy: -35.714 flat angles P-C4'-P energy: -28.282 tors. eta vs tors. theta energy: -43.369 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 150 Temperature: 1.200000 Total energy: -542.177294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.177294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.177294 (E_RNA) where: Base-Base interactions energy: -391.351 where: short stacking energy: -141.940 Base-Backbone interact. energy: 2.216 local terms energy: -153.041617 where: bonds (distance) C4'-P energy: -38.692 bonds (distance) P-C4' energy: -14.875 flat angles C4'-P-C4' energy: -34.947 flat angles P-C4'-P energy: -25.725 tors. eta vs tors. theta energy: -38.803 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 150 Temperature: 1.250000 Total energy: -551.864221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.864221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.864221 (E_RNA) where: Base-Base interactions energy: -396.967 where: short stacking energy: -145.472 Base-Backbone interact. energy: 2.327 local terms energy: -157.223425 where: bonds (distance) C4'-P energy: -37.417 bonds (distance) P-C4' energy: -14.402 flat angles C4'-P-C4' energy: -35.422 flat angles P-C4'-P energy: -28.754 tors. eta vs tors. theta energy: -41.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 150 Temperature: 1.300000 Total energy: -550.091041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.091041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.091041 (E_RNA) where: Base-Base interactions energy: -389.226 where: short stacking energy: -152.217 Base-Backbone interact. energy: 1.439 local terms energy: -162.304034 where: bonds (distance) C4'-P energy: -38.891 bonds (distance) P-C4' energy: -15.650 flat angles C4'-P-C4' energy: -36.162 flat angles P-C4'-P energy: -28.660 tors. eta vs tors. theta energy: -42.941 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 150 Temperature: 1.350000 Total energy: -534.061840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.061840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.061840 (E_RNA) where: Base-Base interactions energy: -381.129 where: short stacking energy: -140.168 Base-Backbone interact. energy: 1.326 local terms energy: -154.257935 where: bonds (distance) C4'-P energy: -39.653 bonds (distance) P-C4' energy: -14.734 flat angles C4'-P-C4' energy: -34.482 flat angles P-C4'-P energy: -25.486 tors. eta vs tors. theta energy: -39.903 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 151 Temperature: 0.900000 Total energy: -562.525789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.525789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.525789 (E_RNA) where: Base-Base interactions energy: -403.806 where: short stacking energy: -147.785 Base-Backbone interact. energy: 1.396 local terms energy: -160.115557 where: bonds (distance) C4'-P energy: -38.730 bonds (distance) P-C4' energy: -13.399 flat angles C4'-P-C4' energy: -35.376 flat angles P-C4'-P energy: -29.135 tors. eta vs tors. theta energy: -43.477 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 151 Temperature: 0.950000 Total energy: -560.592577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.592577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.592577 (E_RNA) where: Base-Base interactions energy: -403.930 where: short stacking energy: -149.364 Base-Backbone interact. energy: 1.346 local terms energy: -158.008161 where: bonds (distance) C4'-P energy: -39.699 bonds (distance) P-C4' energy: -15.131 flat angles C4'-P-C4' energy: -36.378 flat angles P-C4'-P energy: -26.028 tors. eta vs tors. theta energy: -40.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 151 Temperature: 1.000000 Total energy: -553.091632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.091632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.091632 (E_RNA) where: Base-Base interactions energy: -392.867 where: short stacking energy: -150.115 Base-Backbone interact. energy: 1.445 local terms energy: -161.669471 where: bonds (distance) C4'-P energy: -39.645 bonds (distance) P-C4' energy: -15.135 flat angles C4'-P-C4' energy: -36.535 flat angles P-C4'-P energy: -28.192 tors. eta vs tors. theta energy: -42.163 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 151 Temperature: 1.050000 Total energy: -542.285151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.285151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.285151 (E_RNA) where: Base-Base interactions energy: -389.181 where: short stacking energy: -144.988 Base-Backbone interact. energy: 1.435 local terms energy: -154.538959 where: bonds (distance) C4'-P energy: -39.868 bonds (distance) P-C4' energy: -14.448 flat angles C4'-P-C4' energy: -35.220 flat angles P-C4'-P energy: -27.249 tors. eta vs tors. theta energy: -37.753 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 151 Temperature: 1.100000 Total energy: -547.816574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.816574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.816574 (E_RNA) where: Base-Base interactions energy: -390.833 where: short stacking energy: -143.899 Base-Backbone interact. energy: 1.440 local terms energy: -158.423694 where: bonds (distance) C4'-P energy: -38.568 bonds (distance) P-C4' energy: -15.421 flat angles C4'-P-C4' energy: -35.757 flat angles P-C4'-P energy: -27.022 tors. eta vs tors. theta energy: -41.656 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 151 Temperature: 1.150000 Total energy: -547.513476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.513476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.513476 (E_RNA) where: Base-Base interactions energy: -388.020 where: short stacking energy: -149.680 Base-Backbone interact. energy: 1.428 local terms energy: -160.920720 where: bonds (distance) C4'-P energy: -38.916 bonds (distance) P-C4' energy: -15.417 flat angles C4'-P-C4' energy: -36.302 flat angles P-C4'-P energy: -26.698 tors. eta vs tors. theta energy: -43.587 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 151 Temperature: 1.200000 Total energy: -543.077508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.077508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.077508 (E_RNA) where: Base-Base interactions energy: -388.015 where: short stacking energy: -139.665 Base-Backbone interact. energy: 1.442 local terms energy: -156.504234 where: bonds (distance) C4'-P energy: -38.544 bonds (distance) P-C4' energy: -15.421 flat angles C4'-P-C4' energy: -35.053 flat angles P-C4'-P energy: -27.523 tors. eta vs tors. theta energy: -39.964 Dist. restrs. and SS energy: 0.000 (S_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: 151 Temperature: 1.250000 Total energy: -544.146031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.146031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.146031 (E_RNA) where: Base-Base interactions energy: -385.261 where: short stacking energy: -151.150 Base-Backbone interact. energy: 1.392 local terms energy: -160.277604 where: bonds (distance) C4'-P energy: -38.693 bonds (distance) P-C4' energy: -14.899 flat angles C4'-P-C4' energy: -35.097 flat angles P-C4'-P energy: -28.785 tors. eta vs tors. theta energy: -42.804 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 151 Temperature: 1.300000 Total energy: -540.321348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.321348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.321348 (E_RNA) where: Base-Base interactions energy: -385.137 where: short stacking energy: -148.386 Base-Backbone interact. energy: 1.432 local terms energy: -156.615748 where: bonds (distance) C4'-P energy: -38.449 bonds (distance) P-C4' energy: -14.448 flat angles C4'-P-C4' energy: -33.863 flat angles P-C4'-P energy: -28.538 tors. eta vs tors. theta energy: -41.318 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 151 Temperature: 1.350000 Total energy: -536.963774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.963774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.963774 (E_RNA) where: Base-Base interactions energy: -384.299 where: short stacking energy: -141.719 Base-Backbone interact. energy: 2.876 local terms energy: -155.540410 where: bonds (distance) C4'-P energy: -38.817 bonds (distance) P-C4' energy: -15.421 flat angles C4'-P-C4' energy: -34.049 flat angles P-C4'-P energy: -26.926 tors. eta vs tors. theta energy: -40.327 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 152 Temperature: 0.900000 Total energy: -558.382327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.382327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.382327 (E_RNA) where: Base-Base interactions energy: -397.129 where: short stacking energy: -156.347 Base-Backbone interact. energy: 1.452 local terms energy: -162.705970 where: bonds (distance) C4'-P energy: -38.880 bonds (distance) P-C4' energy: -15.191 flat angles C4'-P-C4' energy: -35.777 flat angles P-C4'-P energy: -28.206 tors. eta vs tors. theta energy: -44.652 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 152 Temperature: 0.950000 Total energy: -562.914210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.914210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.914210 (E_RNA) where: Base-Base interactions energy: -404.495 where: short stacking energy: -146.770 Base-Backbone interact. energy: 1.398 local terms energy: -159.816461 where: bonds (distance) C4'-P energy: -39.885 bonds (distance) P-C4' energy: -13.768 flat angles C4'-P-C4' energy: -34.703 flat angles P-C4'-P energy: -27.841 tors. eta vs tors. theta energy: -43.621 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 152 Temperature: 1.000000 Total energy: -547.491474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.491474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.491474 (E_RNA) where: Base-Base interactions energy: -391.494 where: short stacking energy: -148.135 Base-Backbone interact. energy: 1.453 local terms energy: -157.450821 where: bonds (distance) C4'-P energy: -38.126 bonds (distance) P-C4' energy: -15.188 flat angles C4'-P-C4' energy: -34.835 flat angles P-C4'-P energy: -27.232 tors. eta vs tors. theta energy: -42.070 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 152 Temperature: 1.050000 Total energy: -559.165177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.165177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.165177 (E_RNA) where: Base-Base interactions energy: -403.712 where: short stacking energy: -146.102 Base-Backbone interact. energy: 1.975 local terms energy: -157.427910 where: bonds (distance) C4'-P energy: -38.196 bonds (distance) P-C4' energy: -15.653 flat angles C4'-P-C4' energy: -33.481 flat angles P-C4'-P energy: -28.583 tors. eta vs tors. theta energy: -41.514 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 152 Temperature: 1.100000 Total energy: -549.779043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.779043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.779043 (E_RNA) where: Base-Base interactions energy: -392.338 where: short stacking energy: -150.301 Base-Backbone interact. energy: 2.014 local terms energy: -159.455400 where: bonds (distance) C4'-P energy: -38.826 bonds (distance) P-C4' energy: -15.653 flat angles C4'-P-C4' energy: -35.477 flat angles P-C4'-P energy: -28.670 tors. eta vs tors. theta energy: -40.830 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 152 Temperature: 1.150000 Total energy: -540.601977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.601977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.601977 (E_RNA) where: Base-Base interactions energy: -384.972 where: short stacking energy: -149.040 Base-Backbone interact. energy: 0.787 local terms energy: -156.416744 where: bonds (distance) C4'-P energy: -38.721 bonds (distance) P-C4' energy: -14.265 flat angles C4'-P-C4' energy: -34.393 flat angles P-C4'-P energy: -28.341 tors. eta vs tors. theta energy: -40.697 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 152 Temperature: 1.200000 Total energy: -546.220267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.220267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.220267 (E_RNA) where: Base-Base interactions energy: -387.685 where: short stacking energy: -147.572 Base-Backbone interact. energy: 0.525 local terms energy: -159.061032 where: bonds (distance) C4'-P energy: -39.359 bonds (distance) P-C4' energy: -14.184 flat angles C4'-P-C4' energy: -36.526 flat angles P-C4'-P energy: -25.811 tors. eta vs tors. theta energy: -43.180 Dist. restrs. and SS energy: 0.000 (S_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: 152 Temperature: 1.250000 Total energy: -544.208818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.208818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.208818 (E_RNA) where: Base-Base interactions energy: -386.145 where: short stacking energy: -147.214 Base-Backbone interact. energy: 1.447 local terms energy: -159.511379 where: bonds (distance) C4'-P energy: -39.690 bonds (distance) P-C4' energy: -15.424 flat angles C4'-P-C4' energy: -35.430 flat angles P-C4'-P energy: -26.920 tors. eta vs tors. theta energy: -42.047 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 152 Temperature: 1.300000 Total energy: -544.585375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.585375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.585375 (E_RNA) where: Base-Base interactions energy: -390.951 where: short stacking energy: -144.782 Base-Backbone interact. energy: 1.009 local terms energy: -154.643724 where: bonds (distance) C4'-P energy: -37.902 bonds (distance) P-C4' energy: -12.321 flat angles C4'-P-C4' energy: -36.743 flat angles P-C4'-P energy: -24.966 tors. eta vs tors. theta energy: -42.711 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 152 Temperature: 1.350000 Total energy: -541.984276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.984276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.984276 (E_RNA) where: Base-Base interactions energy: -386.774 where: short stacking energy: -147.857 Base-Backbone interact. energy: 1.226 local terms energy: -156.435814 where: bonds (distance) C4'-P energy: -38.444 bonds (distance) P-C4' energy: -13.395 flat angles C4'-P-C4' energy: -35.710 flat angles P-C4'-P energy: -27.164 tors. eta vs tors. theta energy: -41.722 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 153 Temperature: 0.900000 Total energy: -550.238805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.238805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.238805 (E_RNA) where: Base-Base interactions energy: -391.290 where: short stacking energy: -153.198 Base-Backbone interact. energy: 1.455 local terms energy: -160.403502 where: bonds (distance) C4'-P energy: -38.891 bonds (distance) P-C4' energy: -14.967 flat angles C4'-P-C4' energy: -34.776 flat angles P-C4'-P energy: -27.938 tors. eta vs tors. theta energy: -43.831 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 153 Temperature: 0.950000 Total energy: -567.081750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.081750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.081750 (E_RNA) where: Base-Base interactions energy: -408.440 where: short stacking energy: -150.255 Base-Backbone interact. energy: 1.377 local terms energy: -160.018973 where: bonds (distance) C4'-P energy: -39.760 bonds (distance) P-C4' energy: -14.114 flat angles C4'-P-C4' energy: -35.925 flat angles P-C4'-P energy: -28.757 tors. eta vs tors. theta energy: -41.463 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 153 Temperature: 1.000000 Total energy: -549.869073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.869073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.869073 (E_RNA) where: Base-Base interactions energy: -390.366 where: short stacking energy: -151.493 Base-Backbone interact. energy: 1.456 local terms energy: -160.959151 where: bonds (distance) C4'-P energy: -38.026 bonds (distance) P-C4' energy: -15.191 flat angles C4'-P-C4' energy: -35.809 flat angles P-C4'-P energy: -27.374 tors. eta vs tors. theta energy: -44.559 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 153 Temperature: 1.050000 Total energy: -553.721860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.721860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.721860 (E_RNA) where: Base-Base interactions energy: -394.763 where: short stacking energy: -145.551 Base-Backbone interact. energy: 1.452 local terms energy: -160.410875 where: bonds (distance) C4'-P energy: -35.932 bonds (distance) P-C4' energy: -15.650 flat angles C4'-P-C4' energy: -36.135 flat angles P-C4'-P energy: -29.917 tors. eta vs tors. theta energy: -42.777 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 153 Temperature: 1.100000 Total energy: -558.720055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.720055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.720055 (E_RNA) where: Base-Base interactions energy: -400.656 where: short stacking energy: -153.475 Base-Backbone interact. energy: 1.056 local terms energy: -159.120133 where: bonds (distance) C4'-P energy: -38.436 bonds (distance) P-C4' energy: -14.635 flat angles C4'-P-C4' energy: -35.815 flat angles P-C4'-P energy: -27.368 tors. eta vs tors. theta energy: -42.866 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 153 Temperature: 1.150000 Total energy: -554.710164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.710164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.710164 (E_RNA) where: Base-Base interactions energy: -396.308 where: short stacking energy: -151.381 Base-Backbone interact. energy: 0.526 local terms energy: -158.928173 where: bonds (distance) C4'-P energy: -38.721 bonds (distance) P-C4' energy: -15.156 flat angles C4'-P-C4' energy: -35.561 flat angles P-C4'-P energy: -26.644 tors. eta vs tors. theta energy: -42.846 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 153 Temperature: 1.200000 Total energy: -549.184025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.184025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.184025 (E_RNA) where: Base-Base interactions energy: -388.946 where: short stacking energy: -146.351 Base-Backbone interact. energy: 1.380 local terms energy: -161.618443 where: bonds (distance) C4'-P energy: -38.436 bonds (distance) P-C4' energy: -15.414 flat angles C4'-P-C4' energy: -36.193 flat angles P-C4'-P energy: -27.576 tors. eta vs tors. theta energy: -44.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 153 Temperature: 1.250000 Total energy: -548.274544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.274544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.274544 (E_RNA) where: Base-Base interactions energy: -388.786 where: short stacking energy: -146.633 Base-Backbone interact. energy: 1.443 local terms energy: -160.931880 where: bonds (distance) C4'-P energy: -37.760 bonds (distance) P-C4' energy: -14.877 flat angles C4'-P-C4' energy: -36.540 flat angles P-C4'-P energy: -28.304 tors. eta vs tors. theta energy: -43.450 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 153 Temperature: 1.300000 Total energy: -544.768234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.768234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.768234 (E_RNA) where: Base-Base interactions energy: -390.482 where: short stacking energy: -149.781 Base-Backbone interact. energy: 1.439 local terms energy: -155.724713 where: bonds (distance) C4'-P energy: -36.950 bonds (distance) P-C4' energy: -12.945 flat angles C4'-P-C4' energy: -33.789 flat angles P-C4'-P energy: -27.556 tors. eta vs tors. theta energy: -44.484 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 153 Temperature: 1.350000 Total energy: -543.178261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.178261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.178261 (E_RNA) where: Base-Base interactions energy: -386.782 where: short stacking energy: -147.599 Base-Backbone interact. energy: 1.444 local terms energy: -157.840294 where: bonds (distance) C4'-P energy: -39.359 bonds (distance) P-C4' energy: -13.402 flat angles C4'-P-C4' energy: -36.621 flat angles P-C4'-P energy: -26.240 tors. eta vs tors. theta energy: -42.218 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 154 Temperature: 0.900000 Total energy: -564.509965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.509965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.509965 (E_RNA) where: Base-Base interactions energy: -406.766 where: short stacking energy: -150.986 Base-Backbone interact. energy: 1.362 local terms energy: -159.105240 where: bonds (distance) C4'-P energy: -37.984 bonds (distance) P-C4' energy: -14.381 flat angles C4'-P-C4' energy: -35.677 flat angles P-C4'-P energy: -28.040 tors. eta vs tors. theta energy: -43.023 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 154 Temperature: 0.950000 Total energy: -555.805153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.805153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.805153 (E_RNA) where: Base-Base interactions energy: -391.303 where: short stacking energy: -155.825 Base-Backbone interact. energy: 1.439 local terms energy: -165.940944 where: bonds (distance) C4'-P energy: -39.760 bonds (distance) P-C4' energy: -15.650 flat angles C4'-P-C4' energy: -36.413 flat angles P-C4'-P energy: -28.530 tors. eta vs tors. theta energy: -45.587 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 154 Temperature: 1.000000 Total energy: -560.307949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.307949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.307949 (E_RNA) where: Base-Base interactions energy: -398.350 where: short stacking energy: -154.996 Base-Backbone interact. energy: 0.828 local terms energy: -162.786026 where: bonds (distance) C4'-P energy: -39.012 bonds (distance) P-C4' energy: -14.741 flat angles C4'-P-C4' energy: -36.343 flat angles P-C4'-P energy: -29.200 tors. eta vs tors. theta energy: -43.490 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 154 Temperature: 1.050000 Total energy: -556.975243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.975243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.975243 (E_RNA) where: Base-Base interactions energy: -405.127 where: short stacking energy: -149.782 Base-Backbone interact. energy: 2.371 local terms energy: -154.219329 where: bonds (distance) C4'-P energy: -39.139 bonds (distance) P-C4' energy: -14.712 flat angles C4'-P-C4' energy: -30.940 flat angles P-C4'-P energy: -27.962 tors. eta vs tors. theta energy: -41.466 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 154 Temperature: 1.100000 Total energy: -555.299066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.299066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.299066 (E_RNA) where: Base-Base interactions energy: -396.735 where: short stacking energy: -157.554 Base-Backbone interact. energy: 1.894 local terms energy: -160.458084 where: bonds (distance) C4'-P energy: -39.760 bonds (distance) P-C4' energy: -14.114 flat angles C4'-P-C4' energy: -32.207 flat angles P-C4'-P energy: -29.493 tors. eta vs tors. theta energy: -44.884 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 154 Temperature: 1.150000 Total energy: -552.583925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.583925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.583925 (E_RNA) where: Base-Base interactions energy: -391.630 where: short stacking energy: -149.285 Base-Backbone interact. energy: 1.434 local terms energy: -162.388807 where: bonds (distance) C4'-P energy: -39.012 bonds (distance) P-C4' energy: -15.650 flat angles C4'-P-C4' energy: -34.967 flat angles P-C4'-P energy: -28.322 tors. eta vs tors. theta energy: -44.438 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 154 Temperature: 1.200000 Total energy: -555.918774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.918774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.918774 (E_RNA) where: Base-Base interactions energy: -398.293 where: short stacking energy: -147.422 Base-Backbone interact. energy: 1.124 local terms energy: -158.749542 where: bonds (distance) C4'-P energy: -39.012 bonds (distance) P-C4' energy: -14.730 flat angles C4'-P-C4' energy: -34.758 flat angles P-C4'-P energy: -28.006 tors. eta vs tors. theta energy: -42.243 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 154 Temperature: 1.250000 Total energy: -548.357131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.357131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.357131 (E_RNA) where: Base-Base interactions energy: -387.911 where: short stacking energy: -149.711 Base-Backbone interact. energy: 1.590 local terms energy: -162.036585 where: bonds (distance) C4'-P energy: -39.760 bonds (distance) P-C4' energy: -15.421 flat angles C4'-P-C4' energy: -34.091 flat angles P-C4'-P energy: -28.876 tors. eta vs tors. theta energy: -43.888 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 154 Temperature: 1.300000 Total energy: -541.584289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.584289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.584289 (E_RNA) where: Base-Base interactions energy: -389.413 where: short stacking energy: -150.640 Base-Backbone interact. energy: 1.318 local terms energy: -153.489732 where: bonds (distance) C4'-P energy: -38.333 bonds (distance) P-C4' energy: -11.800 flat angles C4'-P-C4' energy: -35.827 flat angles P-C4'-P energy: -26.170 tors. eta vs tors. theta energy: -41.361 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 154 Temperature: 1.350000 Total energy: -547.017915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.017915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.017915 (E_RNA) where: Base-Base interactions energy: -393.002 where: short stacking energy: -152.363 Base-Backbone interact. energy: 1.448 local terms energy: -155.463879 where: bonds (distance) C4'-P energy: -38.498 bonds (distance) P-C4' energy: -11.795 flat angles C4'-P-C4' energy: -34.973 flat angles P-C4'-P energy: -26.050 tors. eta vs tors. theta energy: -44.148 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 155 Temperature: 0.900000 Total energy: -567.913588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.913588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.913588 (E_RNA) where: Base-Base interactions energy: -410.274 where: short stacking energy: -148.190 Base-Backbone interact. energy: 1.333 local terms energy: -158.971935 where: bonds (distance) C4'-P energy: -39.011 bonds (distance) P-C4' energy: -15.417 flat angles C4'-P-C4' energy: -34.773 flat angles P-C4'-P energy: -28.635 tors. eta vs tors. theta energy: -41.136 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 155 Temperature: 0.950000 Total energy: -561.667158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.667158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.667158 (E_RNA) where: Base-Base interactions energy: -399.002 where: short stacking energy: -155.961 Base-Backbone interact. energy: 1.372 local terms energy: -164.037183 where: bonds (distance) C4'-P energy: -39.173 bonds (distance) P-C4' energy: -14.927 flat angles C4'-P-C4' energy: -36.376 flat angles P-C4'-P energy: -29.906 tors. eta vs tors. theta energy: -43.655 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 155 Temperature: 1.000000 Total energy: -552.068901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.068901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.068901 (E_RNA) where: Base-Base interactions energy: -394.530 where: short stacking energy: -153.175 Base-Backbone interact. energy: 1.446 local terms energy: -158.984368 where: bonds (distance) C4'-P energy: -37.131 bonds (distance) P-C4' energy: -15.156 flat angles C4'-P-C4' energy: -33.881 flat angles P-C4'-P energy: -28.721 tors. eta vs tors. theta energy: -44.096 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 155 Temperature: 1.050000 Total energy: -556.115461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.115461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.115461 (E_RNA) where: Base-Base interactions energy: -396.475 where: short stacking energy: -152.782 Base-Backbone interact. energy: 1.438 local terms energy: -161.078100 where: bonds (distance) C4'-P energy: -39.483 bonds (distance) P-C4' energy: -14.737 flat angles C4'-P-C4' energy: -34.564 flat angles P-C4'-P energy: -27.386 tors. eta vs tors. theta energy: -44.908 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 155 Temperature: 1.100000 Total energy: -548.084765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.084765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.084765 (E_RNA) where: Base-Base interactions energy: -390.595 where: short stacking energy: -141.860 Base-Backbone interact. energy: 1.444 local terms energy: -158.934506 where: bonds (distance) C4'-P energy: -39.413 bonds (distance) P-C4' energy: -15.660 flat angles C4'-P-C4' energy: -34.960 flat angles P-C4'-P energy: -28.780 tors. eta vs tors. theta energy: -40.120 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 155 Temperature: 1.150000 Total energy: -541.991901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.991901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.991901 (E_RNA) where: Base-Base interactions energy: -386.511 where: short stacking energy: -150.634 Base-Backbone interact. energy: 1.362 local terms energy: -156.842269 where: bonds (distance) C4'-P energy: -38.684 bonds (distance) P-C4' energy: -12.718 flat angles C4'-P-C4' energy: -34.522 flat angles P-C4'-P energy: -27.225 tors. eta vs tors. theta energy: -43.693 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 155 Temperature: 1.200000 Total energy: -543.434404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.434404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.434404 (E_RNA) where: Base-Base interactions energy: -387.875 where: short stacking energy: -151.654 Base-Backbone interact. energy: 1.449 local terms energy: -157.008710 where: bonds (distance) C4'-P energy: -39.421 bonds (distance) P-C4' energy: -13.570 flat angles C4'-P-C4' energy: -34.694 flat angles P-C4'-P energy: -27.933 tors. eta vs tors. theta energy: -41.390 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 155 Temperature: 1.250000 Total energy: -554.845865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.845865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.845865 (E_RNA) where: Base-Base interactions energy: -394.659 where: short stacking energy: -150.994 Base-Backbone interact. energy: 1.445 local terms energy: -161.632279 where: bonds (distance) C4'-P energy: -39.351 bonds (distance) P-C4' energy: -15.650 flat angles C4'-P-C4' energy: -35.145 flat angles P-C4'-P energy: -27.829 tors. eta vs tors. theta energy: -43.657 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 155 Temperature: 1.300000 Total energy: -542.279209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.279209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.279209 (E_RNA) where: Base-Base interactions energy: -385.186 where: short stacking energy: -147.704 Base-Backbone interact. energy: 1.451 local terms energy: -158.544683 where: bonds (distance) C4'-P energy: -39.289 bonds (distance) P-C4' energy: -15.392 flat angles C4'-P-C4' energy: -34.828 flat angles P-C4'-P energy: -28.115 tors. eta vs tors. theta energy: -40.920 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 155 Temperature: 1.350000 Total energy: -539.235579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.235579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.235579 (E_RNA) where: Base-Base interactions energy: -384.592 where: short stacking energy: -142.776 Base-Backbone interact. energy: 1.416 local terms energy: -156.059059 where: bonds (distance) C4'-P energy: -39.806 bonds (distance) P-C4' energy: -15.160 flat angles C4'-P-C4' energy: -35.257 flat angles P-C4'-P energy: -27.232 tors. eta vs tors. theta energy: -38.605 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 156 Temperature: 0.900000 Total energy: -554.401017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.401017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.401017 (E_RNA) where: Base-Base interactions energy: -393.518 where: short stacking energy: -152.524 Base-Backbone interact. energy: 1.288 local terms energy: -162.171706 where: bonds (distance) C4'-P energy: -38.891 bonds (distance) P-C4' energy: -15.163 flat angles C4'-P-C4' energy: -36.541 flat angles P-C4'-P energy: -27.674 tors. eta vs tors. theta energy: -43.902 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 156 Temperature: 0.950000 Total energy: -561.945515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.945515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.945515 (E_RNA) where: Base-Base interactions energy: -403.345 where: short stacking energy: -149.543 Base-Backbone interact. energy: 1.356 local terms energy: -159.956772 where: bonds (distance) C4'-P energy: -39.003 bonds (distance) P-C4' energy: -15.650 flat angles C4'-P-C4' energy: -35.520 flat angles P-C4'-P energy: -26.515 tors. eta vs tors. theta energy: -43.268 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 156 Temperature: 1.000000 Total energy: -558.858898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.858898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.858898 (E_RNA) where: Base-Base interactions energy: -397.380 where: short stacking energy: -154.299 Base-Backbone interact. energy: 1.529 local terms energy: -163.007494 where: bonds (distance) C4'-P energy: -39.413 bonds (distance) P-C4' energy: -15.414 flat angles C4'-P-C4' energy: -34.586 flat angles P-C4'-P energy: -30.058 tors. eta vs tors. theta energy: -43.536 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 156 Temperature: 1.050000 Total energy: -548.322168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.322168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.322168 (E_RNA) where: Base-Base interactions energy: -389.070 where: short stacking energy: -149.637 Base-Backbone interact. energy: -1.370 local terms energy: -157.882061 where: bonds (distance) C4'-P energy: -39.653 bonds (distance) P-C4' energy: -12.669 flat angles C4'-P-C4' energy: -35.764 flat angles P-C4'-P energy: -29.500 tors. eta vs tors. theta energy: -40.295 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 156 Temperature: 1.100000 Total energy: -554.929781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.929781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.929781 (E_RNA) where: Base-Base interactions energy: -389.801 where: short stacking energy: -154.665 Base-Backbone interact. energy: 1.385 local terms energy: -166.513824 where: bonds (distance) C4'-P energy: -38.775 bonds (distance) P-C4' energy: -15.392 flat angles C4'-P-C4' energy: -35.910 flat angles P-C4'-P energy: -29.421 tors. eta vs tors. theta energy: -47.015 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 156 Temperature: 1.150000 Total energy: -545.094111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.094111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.094111 (E_RNA) where: Base-Base interactions energy: -388.065 where: short stacking energy: -147.956 Base-Backbone interact. energy: 1.457 local terms energy: -158.486599 where: bonds (distance) C4'-P energy: -38.755 bonds (distance) P-C4' energy: -15.389 flat angles C4'-P-C4' energy: -35.387 flat angles P-C4'-P energy: -27.425 tors. eta vs tors. theta energy: -41.530 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 156 Temperature: 1.200000 Total energy: -545.444132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.444132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.444132 (E_RNA) where: Base-Base interactions energy: -392.734 where: short stacking energy: -147.045 Base-Backbone interact. energy: 1.355 local terms energy: -154.064906 where: bonds (distance) C4'-P energy: -38.680 bonds (distance) P-C4' energy: -13.850 flat angles C4'-P-C4' energy: -33.327 flat angles P-C4'-P energy: -28.375 tors. eta vs tors. theta energy: -39.833 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 156 Temperature: 1.250000 Total energy: -549.421707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.421707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.421707 (E_RNA) where: Base-Base interactions energy: -389.500 where: short stacking energy: -153.837 Base-Backbone interact. energy: 1.435 local terms energy: -161.356840 where: bonds (distance) C4'-P energy: -38.925 bonds (distance) P-C4' energy: -15.421 flat angles C4'-P-C4' energy: -35.143 flat angles P-C4'-P energy: -27.165 tors. eta vs tors. theta energy: -44.703 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 156 Temperature: 1.300000 Total energy: -538.208806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.208806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.208806 (E_RNA) where: Base-Base interactions energy: -384.399 where: short stacking energy: -145.810 Base-Backbone interact. energy: 1.365 local terms energy: -155.174646 where: bonds (distance) C4'-P energy: -38.204 bonds (distance) P-C4' energy: -14.047 flat angles C4'-P-C4' energy: -35.035 flat angles P-C4'-P energy: -28.295 tors. eta vs tors. theta energy: -39.594 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 156 Temperature: 1.350000 Total energy: -542.687728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.687728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.687728 (E_RNA) where: Base-Base interactions energy: -386.183 where: short stacking energy: -148.784 Base-Backbone interact. energy: 0.855 local terms energy: -157.359899 where: bonds (distance) C4'-P energy: -39.359 bonds (distance) P-C4' energy: -12.616 flat angles C4'-P-C4' energy: -35.003 flat angles P-C4'-P energy: -27.546 tors. eta vs tors. theta energy: -42.836 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 157 Temperature: 0.900000 Total energy: -552.145445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.145445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.145445 (E_RNA) where: Base-Base interactions energy: -392.789 where: short stacking energy: -146.343 Base-Backbone interact. energy: 1.390 local terms energy: -160.746101 where: bonds (distance) C4'-P energy: -39.992 bonds (distance) P-C4' energy: -13.297 flat angles C4'-P-C4' energy: -36.815 flat angles P-C4'-P energy: -26.259 tors. eta vs tors. theta energy: -44.383 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 157 Temperature: 0.950000 Total energy: -556.045292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.045292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.045292 (E_RNA) where: Base-Base interactions energy: -393.234 where: short stacking energy: -156.015 Base-Backbone interact. energy: -0.724 local terms energy: -162.086725 where: bonds (distance) C4'-P energy: -39.281 bonds (distance) P-C4' energy: -15.156 flat angles C4'-P-C4' energy: -33.290 flat angles P-C4'-P energy: -27.712 tors. eta vs tors. theta energy: -46.648 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 157 Temperature: 1.000000 Total energy: -562.822642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.822642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.822642 (E_RNA) where: Base-Base interactions energy: -406.301 where: short stacking energy: -145.979 Base-Backbone interact. energy: 1.785 local terms energy: -158.306889 where: bonds (distance) C4'-P energy: -38.010 bonds (distance) P-C4' energy: -14.638 flat angles C4'-P-C4' energy: -34.826 flat angles P-C4'-P energy: -28.928 tors. eta vs tors. theta energy: -41.905 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 157 Temperature: 1.050000 Total energy: -555.382632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.382632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.382632 (E_RNA) where: Base-Base interactions energy: -397.938 where: short stacking energy: -153.962 Base-Backbone interact. energy: 3.055 local terms energy: -160.499758 where: bonds (distance) C4'-P energy: -39.173 bonds (distance) P-C4' energy: -13.169 flat angles C4'-P-C4' energy: -35.923 flat angles P-C4'-P energy: -29.548 tors. eta vs tors. theta energy: -42.687 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 157 Temperature: 1.100000 Total energy: -548.546538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.546538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.546538 (E_RNA) where: Base-Base interactions energy: -390.935 where: short stacking energy: -145.244 Base-Backbone interact. energy: 0.554 local terms energy: -158.165438 where: bonds (distance) C4'-P energy: -39.031 bonds (distance) P-C4' energy: -15.657 flat angles C4'-P-C4' energy: -34.599 flat angles P-C4'-P energy: -27.177 tors. eta vs tors. theta energy: -41.701 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 157 Temperature: 1.150000 Total energy: -545.424184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.424184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.424184 (E_RNA) where: Base-Base interactions energy: -392.603 where: short stacking energy: -148.314 Base-Backbone interact. energy: 1.430 local terms energy: -154.251063 where: bonds (distance) C4'-P energy: -39.645 bonds (distance) P-C4' energy: -14.737 flat angles C4'-P-C4' energy: -34.794 flat angles P-C4'-P energy: -23.183 tors. eta vs tors. theta energy: -41.892 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 157 Temperature: 1.200000 Total energy: -549.345954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.345954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.345954 (E_RNA) where: Base-Base interactions energy: -392.690 where: short stacking energy: -150.594 Base-Backbone interact. energy: 0.696 local terms energy: -157.351876 where: bonds (distance) C4'-P energy: -38.667 bonds (distance) P-C4' energy: -14.085 flat angles C4'-P-C4' energy: -34.686 flat angles P-C4'-P energy: -28.106 tors. eta vs tors. theta energy: -41.806 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 157 Temperature: 1.250000 Total energy: -544.254001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.254001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.254001 (E_RNA) where: Base-Base interactions energy: -386.889 where: short stacking energy: -144.450 Base-Backbone interact. energy: 1.251 local terms energy: -158.615762 where: bonds (distance) C4'-P energy: -38.614 bonds (distance) P-C4' energy: -15.396 flat angles C4'-P-C4' energy: -35.868 flat angles P-C4'-P energy: -28.063 tors. eta vs tors. theta energy: -40.675 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 157 Temperature: 1.300000 Total energy: -535.811570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.811570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.811570 (E_RNA) where: Base-Base interactions energy: -381.835 where: short stacking energy: -146.597 Base-Backbone interact. energy: 1.334 local terms energy: -155.309897 where: bonds (distance) C4'-P energy: -38.411 bonds (distance) P-C4' energy: -13.666 flat angles C4'-P-C4' energy: -32.960 flat angles P-C4'-P energy: -30.017 tors. eta vs tors. theta energy: -40.255 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 157 Temperature: 1.350000 Total energy: -540.622462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.622462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.622462 (E_RNA) where: Base-Base interactions energy: -384.769 where: short stacking energy: -147.262 Base-Backbone interact. energy: 1.394 local terms energy: -157.246620 where: bonds (distance) C4'-P energy: -36.797 bonds (distance) P-C4' energy: -13.402 flat angles C4'-P-C4' energy: -36.465 flat angles P-C4'-P energy: -27.920 tors. eta vs tors. theta energy: -42.662 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 158 Temperature: 0.900000 Total energy: -559.713606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.713606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.713606 (E_RNA) where: Base-Base interactions energy: -399.208 where: short stacking energy: -152.711 Base-Backbone interact. energy: 1.451 local terms energy: -161.956968 where: bonds (distance) C4'-P energy: -39.467 bonds (distance) P-C4' energy: -15.657 flat angles C4'-P-C4' energy: -36.182 flat angles P-C4'-P energy: -27.274 tors. eta vs tors. theta energy: -43.378 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 158 Temperature: 0.950000 Total energy: -555.156385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.156385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.156385 (E_RNA) where: Base-Base interactions energy: -397.128 where: short stacking energy: -150.503 Base-Backbone interact. energy: 1.431 local terms energy: -159.458426 where: bonds (distance) C4'-P energy: -39.885 bonds (distance) P-C4' energy: -13.666 flat angles C4'-P-C4' energy: -36.307 flat angles P-C4'-P energy: -27.834 tors. eta vs tors. theta energy: -41.766 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 158 Temperature: 1.000000 Total energy: -553.700592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.700592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.700592 (E_RNA) where: Base-Base interactions energy: -392.263 where: short stacking energy: -154.733 Base-Backbone interact. energy: 1.399 local terms energy: -162.837125 where: bonds (distance) C4'-P energy: -39.467 bonds (distance) P-C4' energy: -15.392 flat angles C4'-P-C4' energy: -36.392 flat angles P-C4'-P energy: -28.064 tors. eta vs tors. theta energy: -43.522 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 158 Temperature: 1.050000 Total energy: -558.823007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.823007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.823007 (E_RNA) where: Base-Base interactions energy: -398.175 where: short stacking energy: -146.266 Base-Backbone interact. energy: 1.400 local terms energy: -162.047987 where: bonds (distance) C4'-P energy: -39.777 bonds (distance) P-C4' energy: -15.396 flat angles C4'-P-C4' energy: -34.300 flat angles P-C4'-P energy: -29.108 tors. eta vs tors. theta energy: -43.468 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 158 Temperature: 1.100000 Total energy: -554.093255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.093255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.093255 (E_RNA) where: Base-Base interactions energy: -393.203 where: short stacking energy: -152.070 Base-Backbone interact. energy: 1.449 local terms energy: -162.338963 where: bonds (distance) C4'-P energy: -39.405 bonds (distance) P-C4' energy: -15.653 flat angles C4'-P-C4' energy: -36.527 flat angles P-C4'-P energy: -27.899 tors. eta vs tors. theta energy: -42.855 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 158 Temperature: 1.150000 Total energy: -546.412868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.412868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.412868 (E_RNA) where: Base-Base interactions energy: -388.842 where: short stacking energy: -146.069 Base-Backbone interact. energy: 0.999 local terms energy: -158.569703 where: bonds (distance) C4'-P energy: -39.255 bonds (distance) P-C4' energy: -14.265 flat angles C4'-P-C4' energy: -34.584 flat angles P-C4'-P energy: -27.439 tors. eta vs tors. theta energy: -43.026 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 158 Temperature: 1.200000 Total energy: -545.815035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.815035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.815035 (E_RNA) where: Base-Base interactions energy: -392.676 where: short stacking energy: -152.735 Base-Backbone interact. energy: 1.365 local terms energy: -154.504054 where: bonds (distance) C4'-P energy: -36.845 bonds (distance) P-C4' energy: -14.737 flat angles C4'-P-C4' energy: -33.479 flat angles P-C4'-P energy: -27.201 tors. eta vs tors. theta energy: -42.242 Dist. restrs. and SS energy: 0.000 (S_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: 158 Temperature: 1.250000 Total energy: -549.879360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.879360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.879360 (E_RNA) where: Base-Base interactions energy: -391.338 where: short stacking energy: -152.647 Base-Backbone interact. energy: 1.456 local terms energy: -159.996954 where: bonds (distance) C4'-P energy: -38.721 bonds (distance) P-C4' energy: -14.085 flat angles C4'-P-C4' energy: -36.559 flat angles P-C4'-P energy: -28.491 tors. eta vs tors. theta energy: -42.140 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 158 Temperature: 1.300000 Total energy: -549.244748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.244748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.244748 (E_RNA) where: Base-Base interactions energy: -394.099 where: short stacking energy: -146.797 Base-Backbone interact. energy: 1.518 local terms energy: -156.664100 where: bonds (distance) C4'-P energy: -37.389 bonds (distance) P-C4' energy: -15.392 flat angles C4'-P-C4' energy: -35.006 flat angles P-C4'-P energy: -26.200 tors. eta vs tors. theta energy: -42.677 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 158 Temperature: 1.350000 Total energy: -538.057657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.057657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.057657 (E_RNA) where: Base-Base interactions energy: -381.835 where: short stacking energy: -144.165 Base-Backbone interact. energy: 1.457 local terms energy: -157.679867 where: bonds (distance) C4'-P energy: -39.467 bonds (distance) P-C4' energy: -15.647 flat angles C4'-P-C4' energy: -34.799 flat angles P-C4'-P energy: -27.043 tors. eta vs tors. theta energy: -40.724 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 159 Temperature: 0.900000 Total energy: -557.991644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.991644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.991644 (E_RNA) where: Base-Base interactions energy: -397.091 where: short stacking energy: -153.608 Base-Backbone interact. energy: 0.575 local terms energy: -161.475957 where: bonds (distance) C4'-P energy: -39.760 bonds (distance) P-C4' energy: -15.163 flat angles C4'-P-C4' energy: -35.983 flat angles P-C4'-P energy: -28.769 tors. eta vs tors. theta energy: -41.800 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 159 Temperature: 0.950000 Total energy: -555.898028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.898028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.898028 (E_RNA) where: Base-Base interactions energy: -393.853 where: short stacking energy: -155.733 Base-Backbone interact. energy: 1.354 local terms energy: -163.398600 where: bonds (distance) C4'-P energy: -39.591 bonds (distance) P-C4' energy: -15.653 flat angles C4'-P-C4' energy: -36.506 flat angles P-C4'-P energy: -28.080 tors. eta vs tors. theta energy: -43.569 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 159 Temperature: 1.000000 Total energy: -555.839154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.839154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.839154 (E_RNA) where: Base-Base interactions energy: -396.013 where: short stacking energy: -154.207 Base-Backbone interact. energy: 1.448 local terms energy: -161.274408 where: bonds (distance) C4'-P energy: -39.876 bonds (distance) P-C4' energy: -14.709 flat angles C4'-P-C4' energy: -35.244 flat angles P-C4'-P energy: -28.172 tors. eta vs tors. theta energy: -43.273 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 159 Temperature: 1.050000 Total energy: -558.721417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.721417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.721417 (E_RNA) where: Base-Base interactions energy: -403.083 where: short stacking energy: -154.060 Base-Backbone interact. energy: 1.450 local terms energy: -157.088482 where: bonds (distance) C4'-P energy: -39.984 bonds (distance) P-C4' energy: -15.399 flat angles C4'-P-C4' energy: -33.105 flat angles P-C4'-P energy: -28.471 tors. eta vs tors. theta energy: -40.128 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 159 Temperature: 1.100000 Total energy: -543.118917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.118917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.118917 (E_RNA) where: Base-Base interactions energy: -385.555 where: short stacking energy: -147.328 Base-Backbone interact. energy: 1.365 local terms energy: -158.929381 where: bonds (distance) C4'-P energy: -39.699 bonds (distance) P-C4' energy: -15.188 flat angles C4'-P-C4' energy: -34.754 flat angles P-C4'-P energy: -28.519 tors. eta vs tors. theta energy: -40.770 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 159 Temperature: 1.150000 Total energy: -557.911469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.911469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.911469 (E_RNA) where: Base-Base interactions energy: -397.859 where: short stacking energy: -152.765 Base-Backbone interact. energy: 1.385 local terms energy: -161.438072 where: bonds (distance) C4'-P energy: -39.048 bonds (distance) P-C4' energy: -14.977 flat angles C4'-P-C4' energy: -35.016 flat angles P-C4'-P energy: -28.550 tors. eta vs tors. theta energy: -43.847 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 159 Temperature: 1.200000 Total energy: -549.027612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.027612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.027612 (E_RNA) where: Base-Base interactions energy: -387.440 where: short stacking energy: -149.582 Base-Backbone interact. energy: 1.449 local terms energy: -163.036531 where: bonds (distance) C4'-P energy: -39.599 bonds (distance) P-C4' energy: -15.392 flat angles C4'-P-C4' energy: -36.338 flat angles P-C4'-P energy: -27.730 tors. eta vs tors. theta energy: -43.976 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 159 Temperature: 1.250000 Total energy: -546.807122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.807122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.807122 (E_RNA) where: Base-Base interactions energy: -392.009 where: short stacking energy: -151.972 Base-Backbone interact. energy: 1.457 local terms energy: -156.255017 where: bonds (distance) C4'-P energy: -36.296 bonds (distance) P-C4' energy: -15.184 flat angles C4'-P-C4' energy: -34.653 flat angles P-C4'-P energy: -27.474 tors. eta vs tors. theta energy: -42.649 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 159 Temperature: 1.300000 Total energy: -549.929889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.929889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.929889 (E_RNA) where: Base-Base interactions energy: -392.342 where: short stacking energy: -149.886 Base-Backbone interact. energy: 1.409 local terms energy: -158.997285 where: bonds (distance) C4'-P energy: -39.574 bonds (distance) P-C4' energy: -12.123 flat angles C4'-P-C4' energy: -35.982 flat angles P-C4'-P energy: -29.594 tors. eta vs tors. theta energy: -41.724 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 159 Temperature: 1.350000 Total energy: -539.325246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.325246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.325246 (E_RNA) where: Base-Base interactions energy: -386.270 where: short stacking energy: -141.899 Base-Backbone interact. energy: 1.153 local terms energy: -154.208257 where: bonds (distance) C4'-P energy: -38.659 bonds (distance) P-C4' energy: -14.952 flat angles C4'-P-C4' energy: -34.095 flat angles P-C4'-P energy: -27.794 tors. eta vs tors. theta energy: -38.709 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 160 Temperature: 0.900000 Total energy: -553.201068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.201068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.201068 (E_RNA) where: Base-Base interactions energy: -392.740 where: short stacking energy: -151.293 Base-Backbone interact. energy: 1.448 local terms energy: -161.908637 where: bonds (distance) C4'-P energy: -38.702 bonds (distance) P-C4' energy: -15.657 flat angles C4'-P-C4' energy: -35.940 flat angles P-C4'-P energy: -29.156 tors. eta vs tors. theta energy: -42.454 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 160 Temperature: 0.950000 Total energy: -559.653068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.653068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.653068 (E_RNA) where: Base-Base interactions energy: -400.614 where: short stacking energy: -154.614 Base-Backbone interact. energy: 0.230 local terms energy: -159.268230 where: bonds (distance) C4'-P energy: -38.995 bonds (distance) P-C4' energy: -15.417 flat angles C4'-P-C4' energy: -33.101 flat angles P-C4'-P energy: -28.675 tors. eta vs tors. theta energy: -43.080 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 160 Temperature: 1.000000 Total energy: -558.338128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.338128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.338128 (E_RNA) where: Base-Base interactions energy: -396.506 where: short stacking energy: -152.909 Base-Backbone interact. energy: 0.324 local terms energy: -162.156195 where: bonds (distance) C4'-P energy: -39.529 bonds (distance) P-C4' energy: -14.448 flat angles C4'-P-C4' energy: -36.130 flat angles P-C4'-P energy: -28.738 tors. eta vs tors. theta energy: -43.312 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 160 Temperature: 1.050000 Total energy: -558.057737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.057737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.057737 (E_RNA) where: Base-Base interactions energy: -399.272 where: short stacking energy: -153.162 Base-Backbone interact. energy: 1.168 local terms energy: -159.953933 where: bonds (distance) C4'-P energy: -39.475 bonds (distance) P-C4' energy: -14.709 flat angles C4'-P-C4' energy: -35.156 flat angles P-C4'-P energy: -27.402 tors. eta vs tors. theta energy: -43.212 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 160 Temperature: 1.100000 Total energy: -545.774545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.774545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.774545 (E_RNA) where: Base-Base interactions energy: -389.725 where: short stacking energy: -148.113 Base-Backbone interact. energy: 1.455 local terms energy: -157.504097 where: bonds (distance) C4'-P energy: -37.943 bonds (distance) P-C4' energy: -11.894 flat angles C4'-P-C4' energy: -35.212 flat angles P-C4'-P energy: -29.156 tors. eta vs tors. theta energy: -43.300 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 160 Temperature: 1.150000 Total energy: -545.870430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.870430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.870430 (E_RNA) where: Base-Base interactions energy: -386.945 where: short stacking energy: -145.995 Base-Backbone interact. energy: 1.388 local terms energy: -160.312799 where: bonds (distance) C4'-P energy: -38.845 bonds (distance) P-C4' energy: -15.160 flat angles C4'-P-C4' energy: -35.041 flat angles P-C4'-P energy: -28.508 tors. eta vs tors. theta energy: -42.758 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 160 Temperature: 1.200000 Total energy: -547.325007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.325007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.325007 (E_RNA) where: Base-Base interactions energy: -391.354 where: short stacking energy: -152.335 Base-Backbone interact. energy: 1.414 local terms energy: -157.384209 where: bonds (distance) C4'-P energy: -39.521 bonds (distance) P-C4' energy: -14.885 flat angles C4'-P-C4' energy: -31.202 flat angles P-C4'-P energy: -29.696 tors. eta vs tors. theta energy: -42.081 Dist. restrs. and SS energy: 0.000 (S_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: 160 Temperature: 1.250000 Total energy: -545.031872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.031872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.031872 (E_RNA) where: Base-Base interactions energy: -389.610 where: short stacking energy: -150.743 Base-Backbone interact. energy: 1.436 local terms energy: -156.857640 where: bonds (distance) C4'-P energy: -37.839 bonds (distance) P-C4' energy: -13.789 flat angles C4'-P-C4' energy: -36.047 flat angles P-C4'-P energy: -26.067 tors. eta vs tors. theta energy: -43.116 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 160 Temperature: 1.300000 Total energy: -536.686597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.686597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.686597 (E_RNA) where: Base-Base interactions energy: -381.377 where: short stacking energy: -141.100 Base-Backbone interact. energy: 1.287 local terms energy: -156.596154 where: bonds (distance) C4'-P energy: -39.020 bonds (distance) P-C4' energy: -15.417 flat angles C4'-P-C4' energy: -34.634 flat angles P-C4'-P energy: -28.702 tors. eta vs tors. theta energy: -38.823 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 160 Temperature: 1.350000 Total energy: -540.208691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.208691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.208691 (E_RNA) where: Base-Base interactions energy: -386.984 where: short stacking energy: -152.182 Base-Backbone interact. energy: 1.439 local terms energy: -154.663201 where: bonds (distance) C4'-P energy: -37.008 bonds (distance) P-C4' energy: -15.421 flat angles C4'-P-C4' energy: -34.828 flat angles P-C4'-P energy: -28.448 tors. eta vs tors. theta energy: -38.959 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 161 Temperature: 0.900000 Total energy: -554.510610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.510610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.510610 (E_RNA) where: Base-Base interactions energy: -394.895 where: short stacking energy: -154.879 Base-Backbone interact. energy: 1.989 local terms energy: -161.604381 where: bonds (distance) C4'-P energy: -38.552 bonds (distance) P-C4' energy: -14.387 flat angles C4'-P-C4' energy: -36.440 flat angles P-C4'-P energy: -28.374 tors. eta vs tors. theta energy: -43.851 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 161 Temperature: 0.950000 Total energy: -562.096794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.096794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.096794 (E_RNA) where: Base-Base interactions energy: -399.857 where: short stacking energy: -154.870 Base-Backbone interact. energy: 0.294 local terms energy: -162.533566 where: bonds (distance) C4'-P energy: -39.645 bonds (distance) P-C4' energy: -15.160 flat angles C4'-P-C4' energy: -36.295 flat angles P-C4'-P energy: -28.614 tors. eta vs tors. theta energy: -42.821 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 161 Temperature: 1.000000 Total energy: -549.723164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.723164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.723164 (E_RNA) where: Base-Base interactions energy: -390.287 where: short stacking energy: -151.288 Base-Backbone interact. energy: 1.082 local terms energy: -160.518175 where: bonds (distance) C4'-P energy: -39.165 bonds (distance) P-C4' energy: -15.650 flat angles C4'-P-C4' energy: -35.689 flat angles P-C4'-P energy: -27.739 tors. eta vs tors. theta energy: -42.275 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 161 Temperature: 1.050000 Total energy: -549.343760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.343760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.343760 (E_RNA) where: Base-Base interactions energy: -391.869 where: short stacking energy: -151.037 Base-Backbone interact. energy: 1.366 local terms energy: -158.840763 where: bonds (distance) C4'-P energy: -38.010 bonds (distance) P-C4' energy: -15.138 flat angles C4'-P-C4' energy: -36.692 flat angles P-C4'-P energy: -26.979 tors. eta vs tors. theta energy: -42.022 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 161 Temperature: 1.100000 Total energy: -555.712758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.712758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.712758 (E_RNA) where: Base-Base interactions energy: -398.208 where: short stacking energy: -144.841 Base-Backbone interact. energy: 2.235 local terms energy: -159.740368 where: bonds (distance) C4'-P energy: -39.815 bonds (distance) P-C4' energy: -15.156 flat angles C4'-P-C4' energy: -35.920 flat angles P-C4'-P energy: -25.679 tors. eta vs tors. theta energy: -43.170 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 161 Temperature: 1.150000 Total energy: -546.573759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.573759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.573759 (E_RNA) where: Base-Base interactions energy: -389.722 where: short stacking energy: -150.582 Base-Backbone interact. energy: 1.071 local terms energy: -157.922589 where: bonds (distance) C4'-P energy: -37.915 bonds (distance) P-C4' energy: -11.524 flat angles C4'-P-C4' energy: -35.072 flat angles P-C4'-P energy: -30.020 tors. eta vs tors. theta energy: -43.391 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 161 Temperature: 1.200000 Total energy: -554.964490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.964490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.964490 (E_RNA) where: Base-Base interactions energy: -399.260 where: short stacking energy: -153.852 Base-Backbone interact. energy: 1.301 local terms energy: -157.004938 where: bonds (distance) C4'-P energy: -37.426 bonds (distance) P-C4' energy: -14.501 flat angles C4'-P-C4' energy: -35.602 flat angles P-C4'-P energy: -27.486 tors. eta vs tors. theta energy: -41.991 Dist. restrs. and SS energy: 0.000 (S_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: 161 Temperature: 1.250000 Total energy: -541.379548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.379548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.379548 (E_RNA) where: Base-Base interactions energy: -388.830 where: short stacking energy: -139.925 Base-Backbone interact. energy: 1.388 local terms energy: -153.937069 where: bonds (distance) C4'-P energy: -39.459 bonds (distance) P-C4' energy: -15.131 flat angles C4'-P-C4' energy: -32.457 flat angles P-C4'-P energy: -27.780 tors. eta vs tors. theta energy: -39.110 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 161 Temperature: 1.300000 Total energy: -537.019772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.019772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.019772 (E_RNA) where: Base-Base interactions energy: -381.416 where: short stacking energy: -146.234 Base-Backbone interact. energy: 1.382 local terms energy: -156.985423 where: bonds (distance) C4'-P energy: -39.699 bonds (distance) P-C4' energy: -12.914 flat angles C4'-P-C4' energy: -33.818 flat angles P-C4'-P energy: -29.178 tors. eta vs tors. theta energy: -41.376 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 161 Temperature: 1.350000 Total energy: -540.456035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.456035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.456035 (E_RNA) where: Base-Base interactions energy: -385.306 where: short stacking energy: -140.452 Base-Backbone interact. energy: 1.419 local terms energy: -156.569204 where: bonds (distance) C4'-P energy: -39.628 bonds (distance) P-C4' energy: -15.653 flat angles C4'-P-C4' energy: -36.155 flat angles P-C4'-P energy: -27.702 tors. eta vs tors. theta energy: -37.430 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 162 Temperature: 0.900000 Total energy: -559.387415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.387415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.387415 (E_RNA) where: Base-Base interactions energy: -398.118 where: short stacking energy: -153.226 Base-Backbone interact. energy: 1.223 local terms energy: -162.491666 where: bonds (distance) C4'-P energy: -39.397 bonds (distance) P-C4' energy: -15.403 flat angles C4'-P-C4' energy: -35.844 flat angles P-C4'-P energy: -29.175 tors. eta vs tors. theta energy: -42.674 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 162 Temperature: 0.950000 Total energy: -553.105252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.105252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.105252 (E_RNA) where: Base-Base interactions energy: -392.130 where: short stacking energy: -151.318 Base-Backbone interact. energy: 1.455 local terms energy: -162.429696 where: bonds (distance) C4'-P energy: -38.411 bonds (distance) P-C4' energy: -15.131 flat angles C4'-P-C4' energy: -36.235 flat angles P-C4'-P energy: -29.231 tors. eta vs tors. theta energy: -43.421 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 162 Temperature: 1.000000 Total energy: -554.382797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.382797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.382797 (E_RNA) where: Base-Base interactions energy: -391.559 where: short stacking energy: -153.669 Base-Backbone interact. energy: 1.456 local terms energy: -164.279545 where: bonds (distance) C4'-P energy: -39.583 bonds (distance) P-C4' energy: -15.414 flat angles C4'-P-C4' energy: -35.660 flat angles P-C4'-P energy: -29.511 tors. eta vs tors. theta energy: -44.111 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 162 Temperature: 1.050000 Total energy: -557.356382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.356382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.356382 (E_RNA) where: Base-Base interactions energy: -395.641 where: short stacking energy: -154.194 Base-Backbone interact. energy: 0.948 local terms energy: -162.664304 where: bonds (distance) C4'-P energy: -38.702 bonds (distance) P-C4' energy: -15.414 flat angles C4'-P-C4' energy: -35.881 flat angles P-C4'-P energy: -29.695 tors. eta vs tors. theta energy: -42.973 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 162 Temperature: 1.100000 Total energy: -554.701275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.701275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.701275 (E_RNA) where: Base-Base interactions energy: -398.369 where: short stacking energy: -152.697 Base-Backbone interact. energy: 0.373 local terms energy: -156.704964 where: bonds (distance) C4'-P energy: -38.940 bonds (distance) P-C4' energy: -12.015 flat angles C4'-P-C4' energy: -34.412 flat angles P-C4'-P energy: -28.358 tors. eta vs tors. theta energy: -42.981 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 162 Temperature: 1.150000 Total energy: -549.920234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.920234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.920234 (E_RNA) where: Base-Base interactions energy: -395.651 where: short stacking energy: -150.169 Base-Backbone interact. energy: 1.456 local terms energy: -155.725247 where: bonds (distance) C4'-P energy: -39.343 bonds (distance) P-C4' energy: -13.663 flat angles C4'-P-C4' energy: -34.808 flat angles P-C4'-P energy: -26.252 tors. eta vs tors. theta energy: -41.659 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 162 Temperature: 1.200000 Total energy: -547.615326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.615326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.615326 (E_RNA) where: Base-Base interactions energy: -388.808 where: short stacking energy: -151.735 Base-Backbone interact. energy: 1.362 local terms energy: -160.169425 where: bonds (distance) C4'-P energy: -39.405 bonds (distance) P-C4' energy: -13.585 flat angles C4'-P-C4' energy: -34.678 flat angles P-C4'-P energy: -28.989 tors. eta vs tors. theta energy: -43.513 Dist. restrs. and SS energy: 0.000 (S_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: 162 Temperature: 1.250000 Total energy: -547.990731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.990731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.990731 (E_RNA) where: Base-Base interactions energy: -388.941 where: short stacking energy: -152.354 Base-Backbone interact. energy: 1.266 local terms energy: -160.316262 where: bonds (distance) C4'-P energy: -39.512 bonds (distance) P-C4' energy: -15.399 flat angles C4'-P-C4' energy: -33.786 flat angles P-C4'-P energy: -29.790 tors. eta vs tors. theta energy: -41.828 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 162 Temperature: 1.300000 Total energy: -538.187533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.187533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.187533 (E_RNA) where: Base-Base interactions energy: -383.076 where: short stacking energy: -143.057 Base-Backbone interact. energy: 1.414 local terms energy: -156.524887 where: bonds (distance) C4'-P energy: -39.583 bonds (distance) P-C4' energy: -14.455 flat angles C4'-P-C4' energy: -35.793 flat angles P-C4'-P energy: -29.379 tors. eta vs tors. theta energy: -37.315 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 162 Temperature: 1.350000 Total energy: -537.048580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.048580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.048580 (E_RNA) where: Base-Base interactions energy: -384.818 where: short stacking energy: -144.185 Base-Backbone interact. energy: 2.501 local terms energy: -154.731605 where: bonds (distance) C4'-P energy: -38.987 bonds (distance) P-C4' energy: -15.389 flat angles C4'-P-C4' energy: -34.703 flat angles P-C4'-P energy: -26.874 tors. eta vs tors. theta energy: -38.779 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 163 Temperature: 0.900000 Total energy: -561.988612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.988612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.988612 (E_RNA) where: Base-Base interactions energy: -401.368 where: short stacking energy: -154.884 Base-Backbone interact. energy: 1.047 local terms energy: -161.667542 where: bonds (distance) C4'-P energy: -38.018 bonds (distance) P-C4' energy: -15.399 flat angles C4'-P-C4' energy: -36.236 flat angles P-C4'-P energy: -29.025 tors. eta vs tors. theta energy: -42.990 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 163 Temperature: 0.950000 Total energy: -551.397609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.397609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.397609 (E_RNA) where: Base-Base interactions energy: -391.090 where: short stacking energy: -148.747 Base-Backbone interact. energy: 1.452 local terms energy: -161.759581 where: bonds (distance) C4'-P energy: -39.173 bonds (distance) P-C4' energy: -14.476 flat angles C4'-P-C4' energy: -36.552 flat angles P-C4'-P energy: -26.823 tors. eta vs tors. theta energy: -44.736 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 163 Temperature: 1.000000 Total energy: -560.223715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.223715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.223715 (E_RNA) where: Base-Base interactions energy: -400.189 where: short stacking energy: -153.183 Base-Backbone interact. energy: 1.431 local terms energy: -161.465738 where: bonds (distance) C4'-P energy: -39.777 bonds (distance) P-C4' energy: -14.967 flat angles C4'-P-C4' energy: -34.833 flat angles P-C4'-P energy: -28.507 tors. eta vs tors. theta energy: -43.382 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 163 Temperature: 1.050000 Total energy: -556.523105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.523105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.523105 (E_RNA) where: Base-Base interactions energy: -392.257 where: short stacking energy: -156.378 Base-Backbone interact. energy: 1.307 local terms energy: -165.572657 where: bonds (distance) C4'-P energy: -40.001 bonds (distance) P-C4' energy: -15.181 flat angles C4'-P-C4' energy: -36.082 flat angles P-C4'-P energy: -27.891 tors. eta vs tors. theta energy: -46.418 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 163 Temperature: 1.100000 Total energy: -559.186698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.186698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.186698 (E_RNA) where: Base-Base interactions energy: -399.305 where: short stacking energy: -156.295 Base-Backbone interact. energy: 0.102 local terms energy: -159.984298 where: bonds (distance) C4'-P energy: -37.765 bonds (distance) P-C4' energy: -14.089 flat angles C4'-P-C4' energy: -35.679 flat angles P-C4'-P energy: -29.325 tors. eta vs tors. theta energy: -43.127 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 163 Temperature: 1.150000 Total energy: -552.387462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.387462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.387462 (E_RNA) where: Base-Base interactions energy: -392.825 where: short stacking energy: -151.227 Base-Backbone interact. energy: 1.452 local terms energy: -161.014531 where: bonds (distance) C4'-P energy: -38.764 bonds (distance) P-C4' energy: -15.389 flat angles C4'-P-C4' energy: -34.617 flat angles P-C4'-P energy: -26.972 tors. eta vs tors. theta energy: -45.272 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 163 Temperature: 1.200000 Total energy: -542.033766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.033766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.033766 (E_RNA) where: Base-Base interactions energy: -386.248 where: short stacking energy: -148.799 Base-Backbone interact. energy: 1.447 local terms energy: -157.232699 where: bonds (distance) C4'-P energy: -39.512 bonds (distance) P-C4' energy: -14.638 flat angles C4'-P-C4' energy: -34.568 flat angles P-C4'-P energy: -26.455 tors. eta vs tors. theta energy: -42.060 Dist. restrs. and SS energy: 0.000 (S_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: 163 Temperature: 1.250000 Total energy: -545.041655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.041655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.041655 (E_RNA) where: Base-Base interactions energy: -386.227 where: short stacking energy: -148.275 Base-Backbone interact. energy: 1.385 local terms energy: -160.199996 where: bonds (distance) C4'-P energy: -36.433 bonds (distance) P-C4' energy: -15.657 flat angles C4'-P-C4' energy: -35.349 flat angles P-C4'-P energy: -28.600 tors. eta vs tors. theta energy: -44.161 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 163 Temperature: 1.300000 Total energy: -545.709047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.709047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.709047 (E_RNA) where: Base-Base interactions energy: -387.458 where: short stacking energy: -146.943 Base-Backbone interact. energy: 1.454 local terms energy: -159.705091 where: bonds (distance) C4'-P energy: -38.746 bonds (distance) P-C4' energy: -15.160 flat angles C4'-P-C4' energy: -35.580 flat angles P-C4'-P energy: -26.524 tors. eta vs tors. theta energy: -43.696 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 163 Temperature: 1.350000 Total energy: -540.284615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.284615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.284615 (E_RNA) where: Base-Base interactions energy: -382.554 where: short stacking energy: -142.545 Base-Backbone interact. energy: 0.924 local terms energy: -158.653938 where: bonds (distance) C4'-P energy: -38.746 bonds (distance) P-C4' energy: -15.166 flat angles C4'-P-C4' energy: -34.636 flat angles P-C4'-P energy: -29.858 tors. eta vs tors. theta energy: -40.248 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 164 Temperature: 0.900000 Total energy: -555.685203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.685203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.685203 (E_RNA) where: Base-Base interactions energy: -397.978 where: short stacking energy: -147.566 Base-Backbone interact. energy: 1.074 local terms energy: -158.781293 where: bonds (distance) C4'-P energy: -38.168 bonds (distance) P-C4' energy: -15.414 flat angles C4'-P-C4' energy: -35.741 flat angles P-C4'-P energy: -28.140 tors. eta vs tors. theta energy: -41.318 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 164 Temperature: 0.950000 Total energy: -556.297445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.297445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.297445 (E_RNA) where: Base-Base interactions energy: -396.901 where: short stacking energy: -154.987 Base-Backbone interact. energy: 0.882 local terms energy: -160.278073 where: bonds (distance) C4'-P energy: -39.023 bonds (distance) P-C4' energy: -15.414 flat angles C4'-P-C4' energy: -35.163 flat angles P-C4'-P energy: -28.905 tors. eta vs tors. theta energy: -41.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 164 Temperature: 1.000000 Total energy: -560.621818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.621818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.621818 (E_RNA) where: Base-Base interactions energy: -401.253 where: short stacking energy: -154.311 Base-Backbone interact. energy: -0.086 local terms energy: -159.282358 where: bonds (distance) C4'-P energy: -39.777 bonds (distance) P-C4' energy: -12.356 flat angles C4'-P-C4' energy: -35.795 flat angles P-C4'-P energy: -27.612 tors. eta vs tors. theta energy: -43.743 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 164 Temperature: 1.050000 Total energy: -558.456561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.456561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.456561 (E_RNA) where: Base-Base interactions energy: -401.036 where: short stacking energy: -152.168 Base-Backbone interact. energy: 0.870 local terms energy: -158.290772 where: bonds (distance) C4'-P energy: -38.486 bonds (distance) P-C4' energy: -13.602 flat angles C4'-P-C4' energy: -35.183 flat angles P-C4'-P energy: -28.118 tors. eta vs tors. theta energy: -42.902 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 164 Temperature: 1.100000 Total energy: -555.419735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.419735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.419735 (E_RNA) where: Base-Base interactions energy: -396.031 where: short stacking energy: -152.951 Base-Backbone interact. energy: 1.049 local terms energy: -160.437550 where: bonds (distance) C4'-P energy: -39.057 bonds (distance) P-C4' energy: -13.859 flat angles C4'-P-C4' energy: -34.995 flat angles P-C4'-P energy: -29.254 tors. eta vs tors. theta energy: -43.272 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 164 Temperature: 1.150000 Total energy: -548.199119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.199119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.199119 (E_RNA) where: Base-Base interactions energy: -391.111 where: short stacking energy: -147.975 Base-Backbone interact. energy: 1.434 local terms energy: -158.522137 where: bonds (distance) C4'-P energy: -36.359 bonds (distance) P-C4' energy: -15.421 flat angles C4'-P-C4' energy: -35.404 flat angles P-C4'-P energy: -27.783 tors. eta vs tors. theta energy: -43.556 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 164 Temperature: 1.200000 Total energy: -544.494734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.494734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.494734 (E_RNA) where: Base-Base interactions energy: -390.467 where: short stacking energy: -147.283 Base-Backbone interact. energy: 1.350 local terms energy: -155.377389 where: bonds (distance) C4'-P energy: -36.031 bonds (distance) P-C4' energy: -15.160 flat angles C4'-P-C4' energy: -36.607 flat angles P-C4'-P energy: -25.126 tors. eta vs tors. theta energy: -42.454 Dist. restrs. and SS energy: 0.000 (S_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: 164 Temperature: 1.250000 Total energy: -543.621358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.621358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.621358 (E_RNA) where: Base-Base interactions energy: -390.010 where: short stacking energy: -144.989 Base-Backbone interact. energy: 1.436 local terms energy: -155.047538 where: bonds (distance) C4'-P energy: -37.603 bonds (distance) P-C4' energy: -15.188 flat angles C4'-P-C4' energy: -34.665 flat angles P-C4'-P energy: -28.070 tors. eta vs tors. theta energy: -39.521 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 164 Temperature: 1.300000 Total energy: -543.259205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.259205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.259205 (E_RNA) where: Base-Base interactions energy: -384.501 where: short stacking energy: -148.488 Base-Backbone interact. energy: 1.439 local terms energy: -160.196488 where: bonds (distance) C4'-P energy: -38.026 bonds (distance) P-C4' energy: -15.657 flat angles C4'-P-C4' energy: -35.443 flat angles P-C4'-P energy: -27.470 tors. eta vs tors. theta energy: -43.600 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 164 Temperature: 1.350000 Total energy: -549.490474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.490474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.490474 (E_RNA) where: Base-Base interactions energy: -393.712 where: short stacking energy: -150.057 Base-Backbone interact. energy: 1.643 local terms energy: -157.420630 where: bonds (distance) C4'-P energy: -39.653 bonds (distance) P-C4' energy: -14.473 flat angles C4'-P-C4' energy: -33.979 flat angles P-C4'-P energy: -26.805 tors. eta vs tors. theta energy: -42.511 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 165 Temperature: 0.900000 Total energy: -555.264453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.264453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.264453 (E_RNA) where: Base-Base interactions energy: -398.354 where: short stacking energy: -154.240 Base-Backbone interact. energy: 1.444 local terms energy: -158.354302 where: bonds (distance) C4'-P energy: -37.931 bonds (distance) P-C4' energy: -14.641 flat angles C4'-P-C4' energy: -36.519 flat angles P-C4'-P energy: -25.757 tors. eta vs tors. theta energy: -43.506 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 165 Temperature: 0.950000 Total energy: -555.483334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.483334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.483334 (E_RNA) where: Base-Base interactions energy: -397.708 where: short stacking energy: -154.802 Base-Backbone interact. energy: 0.470 local terms energy: -158.245449 where: bonds (distance) C4'-P energy: -37.449 bonds (distance) P-C4' energy: -14.501 flat angles C4'-P-C4' energy: -34.419 flat angles P-C4'-P energy: -29.717 tors. eta vs tors. theta energy: -42.159 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 165 Temperature: 1.000000 Total energy: -562.642369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.642369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.642369 (E_RNA) where: Base-Base interactions energy: -401.584 where: short stacking energy: -155.905 Base-Backbone interact. energy: 0.768 local terms energy: -161.826590 where: bonds (distance) C4'-P energy: -38.304 bonds (distance) P-C4' energy: -15.653 flat angles C4'-P-C4' energy: -36.196 flat angles P-C4'-P energy: -29.025 tors. eta vs tors. theta energy: -42.648 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 165 Temperature: 1.050000 Total energy: -558.958669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.958669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.958669 (E_RNA) where: Base-Base interactions energy: -399.602 where: short stacking energy: -154.705 Base-Backbone interact. energy: 1.624 local terms energy: -160.981348 where: bonds (distance) C4'-P energy: -36.876 bonds (distance) P-C4' energy: -14.501 flat angles C4'-P-C4' energy: -36.681 flat angles P-C4'-P energy: -29.782 tors. eta vs tors. theta energy: -43.142 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 165 Temperature: 1.100000 Total energy: -551.291306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.291306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.291306 (E_RNA) where: Base-Base interactions energy: -393.499 where: short stacking energy: -146.399 Base-Backbone interact. energy: 0.393 local terms energy: -158.185729 where: bonds (distance) C4'-P energy: -39.359 bonds (distance) P-C4' energy: -13.927 flat angles C4'-P-C4' energy: -35.041 flat angles P-C4'-P energy: -28.036 tors. eta vs tors. theta energy: -41.823 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 165 Temperature: 1.150000 Total energy: -558.133224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.133224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.133224 (E_RNA) where: Base-Base interactions energy: -398.125 where: short stacking energy: -155.476 Base-Backbone interact. energy: 1.452 local terms energy: -161.459985 where: bonds (distance) C4'-P energy: -38.631 bonds (distance) P-C4' energy: -15.399 flat angles C4'-P-C4' energy: -36.798 flat angles P-C4'-P energy: -28.014 tors. eta vs tors. theta energy: -42.617 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 165 Temperature: 1.200000 Total energy: -544.093331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.093331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.093331 (E_RNA) where: Base-Base interactions energy: -387.597 where: short stacking energy: -150.379 Base-Backbone interact. energy: 1.374 local terms energy: -157.870861 where: bonds (distance) C4'-P energy: -39.421 bonds (distance) P-C4' energy: -14.638 flat angles C4'-P-C4' energy: -34.900 flat angles P-C4'-P energy: -27.031 tors. eta vs tors. theta energy: -41.880 Dist. restrs. and SS energy: 0.000 (S_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: 165 Temperature: 1.250000 Total energy: -555.770631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.770631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.770631 (E_RNA) where: Base-Base interactions energy: -397.815 where: short stacking energy: -158.518 Base-Backbone interact. energy: 1.456 local terms energy: -159.411194 where: bonds (distance) C4'-P energy: -33.646 bonds (distance) P-C4' energy: -15.417 flat angles C4'-P-C4' energy: -33.835 flat angles P-C4'-P energy: -29.916 tors. eta vs tors. theta energy: -46.597 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 165 Temperature: 1.300000 Total energy: -547.121906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.121906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.121906 (E_RNA) where: Base-Base interactions energy: -390.477 where: short stacking energy: -151.547 Base-Backbone interact. energy: 1.437 local terms energy: -158.081961 where: bonds (distance) C4'-P energy: -38.328 bonds (distance) P-C4' energy: -13.374 flat angles C4'-P-C4' energy: -35.406 flat angles P-C4'-P energy: -26.856 tors. eta vs tors. theta energy: -44.118 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 165 Temperature: 1.350000 Total energy: -542.353084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.353084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.353084 (E_RNA) where: Base-Base interactions energy: -389.285 where: short stacking energy: -142.139 Base-Backbone interact. energy: 1.356 local terms energy: -154.424105 where: bonds (distance) C4'-P energy: -38.225 bonds (distance) P-C4' energy: -14.694 flat angles C4'-P-C4' energy: -35.742 flat angles P-C4'-P energy: -28.161 tors. eta vs tors. theta energy: -37.603 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 166 Temperature: 0.900000 Total energy: -561.059327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.059327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.059327 (E_RNA) where: Base-Base interactions energy: -399.133 where: short stacking energy: -154.334 Base-Backbone interact. energy: -0.020 local terms energy: -161.905548 where: bonds (distance) C4'-P energy: -39.119 bonds (distance) P-C4' energy: -15.392 flat angles C4'-P-C4' energy: -34.952 flat angles P-C4'-P energy: -29.280 tors. eta vs tors. theta energy: -43.163 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 166 Temperature: 0.950000 Total energy: -547.954547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.954547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.954547 (E_RNA) where: Base-Base interactions energy: -393.839 where: short stacking energy: -144.654 Base-Backbone interact. energy: 1.435 local terms energy: -155.550987 where: bonds (distance) C4'-P energy: -39.227 bonds (distance) P-C4' energy: -13.838 flat angles C4'-P-C4' energy: -36.102 flat angles P-C4'-P energy: -28.066 tors. eta vs tors. theta energy: -38.318 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 166 Temperature: 1.000000 Total energy: -548.981687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.981687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.981687 (E_RNA) where: Base-Base interactions energy: -396.461 where: short stacking energy: -149.642 Base-Backbone interact. energy: 1.457 local terms energy: -153.977840 where: bonds (distance) C4'-P energy: -38.933 bonds (distance) P-C4' energy: -13.819 flat angles C4'-P-C4' energy: -36.013 flat angles P-C4'-P energy: -23.580 tors. eta vs tors. theta energy: -41.634 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 166 Temperature: 1.050000 Total energy: -555.137037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.137037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.137037 (E_RNA) where: Base-Base interactions energy: -392.243 where: short stacking energy: -155.598 Base-Backbone interact. energy: 1.448 local terms energy: -164.342132 where: bonds (distance) C4'-P energy: -38.676 bonds (distance) P-C4' energy: -15.156 flat angles C4'-P-C4' energy: -36.310 flat angles P-C4'-P energy: -27.419 tors. eta vs tors. theta energy: -46.781 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 166 Temperature: 1.100000 Total energy: -553.111832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.111832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.111832 (E_RNA) where: Base-Base interactions energy: -391.545 where: short stacking energy: -153.271 Base-Backbone interact. energy: 1.457 local terms energy: -163.023993 where: bonds (distance) C4'-P energy: -39.992 bonds (distance) P-C4' energy: -14.923 flat angles C4'-P-C4' energy: -35.018 flat angles P-C4'-P energy: -28.646 tors. eta vs tors. theta energy: -44.445 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 166 Temperature: 1.150000 Total energy: -562.980317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.980317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.980317 (E_RNA) where: Base-Base interactions energy: -406.535 where: short stacking energy: -148.272 Base-Backbone interact. energy: 2.365 local terms energy: -158.810027 where: bonds (distance) C4'-P energy: -37.947 bonds (distance) P-C4' energy: -14.730 flat angles C4'-P-C4' energy: -35.617 flat angles P-C4'-P energy: -27.717 tors. eta vs tors. theta energy: -42.799 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 166 Temperature: 1.200000 Total energy: -550.390205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.390205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.390205 (E_RNA) where: Base-Base interactions energy: -388.889 where: short stacking energy: -153.076 Base-Backbone interact. energy: 1.450 local terms energy: -162.951002 where: bonds (distance) C4'-P energy: -39.421 bonds (distance) P-C4' energy: -14.089 flat angles C4'-P-C4' energy: -35.920 flat angles P-C4'-P energy: -28.719 tors. eta vs tors. theta energy: -44.802 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 166 Temperature: 1.250000 Total energy: -546.711191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.711191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.711191 (E_RNA) where: Base-Base interactions energy: -394.315 where: short stacking energy: -147.221 Base-Backbone interact. energy: 1.240 local terms energy: -153.636273 where: bonds (distance) C4'-P energy: -39.255 bonds (distance) P-C4' energy: -13.275 flat angles C4'-P-C4' energy: -33.472 flat angles P-C4'-P energy: -27.314 tors. eta vs tors. theta energy: -40.320 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 166 Temperature: 1.300000 Total energy: -546.812803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.812803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.812803 (E_RNA) where: Base-Base interactions energy: -390.151 where: short stacking energy: -149.704 Base-Backbone interact. energy: 1.332 local terms energy: -157.993574 where: bonds (distance) C4'-P energy: -34.949 bonds (distance) P-C4' energy: -14.734 flat angles C4'-P-C4' energy: -35.993 flat angles P-C4'-P energy: -29.467 tors. eta vs tors. theta energy: -42.850 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 166 Temperature: 1.350000 Total energy: -541.497609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.497609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.497609 (E_RNA) where: Base-Base interactions energy: -388.359 where: short stacking energy: -143.957 Base-Backbone interact. energy: 1.418 local terms energy: -154.555984 where: bonds (distance) C4'-P energy: -39.297 bonds (distance) P-C4' energy: -14.734 flat angles C4'-P-C4' energy: -34.651 flat angles P-C4'-P energy: -25.363 tors. eta vs tors. theta energy: -40.512 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 167 Temperature: 0.900000 Total energy: -558.320709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.320709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.320709 (E_RNA) where: Base-Base interactions energy: -398.685 where: short stacking energy: -154.728 Base-Backbone interact. energy: 1.442 local terms energy: -161.078283 where: bonds (distance) C4'-P energy: -39.335 bonds (distance) P-C4' energy: -15.660 flat angles C4'-P-C4' energy: -36.446 flat angles P-C4'-P energy: -27.434 tors. eta vs tors. theta energy: -42.203 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 167 Temperature: 0.950000 Total energy: -557.397943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.397943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.397943 (E_RNA) where: Base-Base interactions energy: -398.723 where: short stacking energy: -152.751 Base-Backbone interact. energy: 1.450 local terms energy: -160.125263 where: bonds (distance) C4'-P energy: -39.015 bonds (distance) P-C4' energy: -14.737 flat angles C4'-P-C4' energy: -36.045 flat angles P-C4'-P energy: -28.103 tors. eta vs tors. theta energy: -42.226 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 167 Temperature: 1.000000 Total energy: -555.481720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.481720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.481720 (E_RNA) where: Base-Base interactions energy: -396.081 where: short stacking energy: -154.176 Base-Backbone interact. energy: 0.809 local terms energy: -160.210179 where: bonds (distance) C4'-P energy: -38.436 bonds (distance) P-C4' energy: -14.973 flat angles C4'-P-C4' energy: -35.759 flat angles P-C4'-P energy: -28.451 tors. eta vs tors. theta energy: -42.591 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 167 Temperature: 1.050000 Total energy: -554.934120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.934120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.934120 (E_RNA) where: Base-Base interactions energy: -399.556 where: short stacking energy: -149.712 Base-Backbone interact. energy: 1.800 local terms energy: -157.177856 where: bonds (distance) C4'-P energy: -38.159 bonds (distance) P-C4' energy: -14.635 flat angles C4'-P-C4' energy: -36.117 flat angles P-C4'-P energy: -26.827 tors. eta vs tors. theta energy: -41.441 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 167 Temperature: 1.100000 Total energy: -553.100352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.100352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.100352 (E_RNA) where: Base-Base interactions energy: -391.815 where: short stacking energy: -151.944 Base-Backbone interact. energy: 1.277 local terms energy: -162.562434 where: bonds (distance) C4'-P energy: -39.343 bonds (distance) P-C4' energy: -15.414 flat angles C4'-P-C4' energy: -34.867 flat angles P-C4'-P energy: -27.927 tors. eta vs tors. theta energy: -45.012 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 167 Temperature: 1.150000 Total energy: -552.621081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.621081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.621081 (E_RNA) where: Base-Base interactions energy: -393.588 where: short stacking energy: -154.649 Base-Backbone interact. energy: 1.454 local terms energy: -160.486408 where: bonds (distance) C4'-P energy: -39.031 bonds (distance) P-C4' energy: -15.417 flat angles C4'-P-C4' energy: -34.992 flat angles P-C4'-P energy: -25.963 tors. eta vs tors. theta energy: -45.082 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 167 Temperature: 1.200000 Total energy: -547.875655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.875655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.875655 (E_RNA) where: Base-Base interactions energy: -389.473 where: short stacking energy: -153.142 Base-Backbone interact. energy: 1.399 local terms energy: -159.801647 where: bonds (distance) C4'-P energy: -36.917 bonds (distance) P-C4' energy: -13.138 flat angles C4'-P-C4' energy: -36.505 flat angles P-C4'-P energy: -28.394 tors. eta vs tors. theta energy: -44.848 Dist. restrs. and SS energy: 0.000 (S_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: 167 Temperature: 1.250000 Total energy: -552.515490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.515490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.515490 (E_RNA) where: Base-Base interactions energy: -392.086 where: short stacking energy: -151.706 Base-Backbone interact. energy: 1.455 local terms energy: -161.884338 where: bonds (distance) C4'-P energy: -39.512 bonds (distance) P-C4' energy: -13.881 flat angles C4'-P-C4' energy: -36.304 flat angles P-C4'-P energy: -28.249 tors. eta vs tors. theta energy: -43.938 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 167 Temperature: 1.300000 Total energy: -548.183040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.183040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.183040 (E_RNA) where: Base-Base interactions energy: -392.230 where: short stacking energy: -144.061 Base-Backbone interact. energy: 1.350 local terms energy: -157.303624 where: bonds (distance) C4'-P energy: -39.583 bonds (distance) P-C4' energy: -15.647 flat angles C4'-P-C4' energy: -33.732 flat angles P-C4'-P energy: -26.599 tors. eta vs tors. theta energy: -41.743 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 167 Temperature: 1.350000 Total energy: -550.561661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.561661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.561661 (E_RNA) where: Base-Base interactions energy: -390.277 where: short stacking energy: -154.189 Base-Backbone interact. energy: 1.457 local terms energy: -161.742241 where: bonds (distance) C4'-P energy: -38.809 bonds (distance) P-C4' energy: -15.647 flat angles C4'-P-C4' energy: -35.816 flat angles P-C4'-P energy: -26.751 tors. eta vs tors. theta energy: -44.719 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 168 Temperature: 0.900000 Total energy: -558.803572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.803572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.803572 (E_RNA) where: Base-Base interactions energy: -397.880 where: short stacking energy: -152.627 Base-Backbone interact. energy: 1.397 local terms energy: -162.320546 where: bonds (distance) C4'-P energy: -39.413 bonds (distance) P-C4' energy: -15.414 flat angles C4'-P-C4' energy: -36.373 flat angles P-C4'-P energy: -28.855 tors. eta vs tors. theta energy: -42.266 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 168 Temperature: 0.950000 Total energy: -554.050408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.050408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.050408 (E_RNA) where: Base-Base interactions energy: -395.851 where: short stacking energy: -149.019 Base-Backbone interact. energy: 1.449 local terms energy: -159.647693 where: bonds (distance) C4'-P energy: -39.049 bonds (distance) P-C4' energy: -13.814 flat angles C4'-P-C4' energy: -36.416 flat angles P-C4'-P energy: -29.380 tors. eta vs tors. theta energy: -40.989 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 168 Temperature: 1.000000 Total energy: -558.716040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.716040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.716040 (E_RNA) where: Base-Base interactions energy: -397.966 where: short stacking energy: -152.647 Base-Backbone interact. energy: 0.654 local terms energy: -161.404482 where: bonds (distance) C4'-P energy: -39.777 bonds (distance) P-C4' energy: -14.025 flat angles C4'-P-C4' energy: -35.372 flat angles P-C4'-P energy: -29.482 tors. eta vs tors. theta energy: -42.748 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 168 Temperature: 1.050000 Total energy: -553.597750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.597750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.597750 (E_RNA) where: Base-Base interactions energy: -393.864 where: short stacking energy: -153.327 Base-Backbone interact. energy: 1.456 local terms energy: -161.188934 where: bonds (distance) C4'-P energy: -38.916 bonds (distance) P-C4' energy: -13.395 flat angles C4'-P-C4' energy: -36.681 flat angles P-C4'-P energy: -29.219 tors. eta vs tors. theta energy: -42.979 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 168 Temperature: 1.100000 Total energy: -552.204543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.204543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.204543 (E_RNA) where: Base-Base interactions energy: -389.482 where: short stacking energy: -154.836 Base-Backbone interact. energy: 1.244 local terms energy: -163.967017 where: bonds (distance) C4'-P energy: -39.173 bonds (distance) P-C4' energy: -13.955 flat angles C4'-P-C4' energy: -34.604 flat angles P-C4'-P energy: -29.310 tors. eta vs tors. theta energy: -46.925 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 168 Temperature: 1.150000 Total energy: -550.875664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.875664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.875664 (E_RNA) where: Base-Base interactions energy: -393.605 where: short stacking energy: -152.685 Base-Backbone interact. energy: 1.623 local terms energy: -158.893443 where: bonds (distance) C4'-P energy: -39.645 bonds (distance) P-C4' energy: -14.952 flat angles C4'-P-C4' energy: -34.718 flat angles P-C4'-P energy: -28.052 tors. eta vs tors. theta energy: -41.527 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 168 Temperature: 1.200000 Total energy: -553.373151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.373151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.373151 (E_RNA) where: Base-Base interactions energy: -397.110 where: short stacking energy: -154.404 Base-Backbone interact. energy: 1.987 local terms energy: -158.250769 where: bonds (distance) C4'-P energy: -38.942 bonds (distance) P-C4' energy: -15.421 flat angles C4'-P-C4' energy: -34.704 flat angles P-C4'-P energy: -26.265 tors. eta vs tors. theta energy: -42.919 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 168 Temperature: 1.250000 Total energy: -535.690229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.690229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.690229 (E_RNA) where: Base-Base interactions energy: -382.230 where: short stacking energy: -148.579 Base-Backbone interact. energy: 0.647 local terms energy: -154.106899 where: bonds (distance) C4'-P energy: -39.752 bonds (distance) P-C4' energy: -14.613 flat angles C4'-P-C4' energy: -31.131 flat angles P-C4'-P energy: -28.878 tors. eta vs tors. theta energy: -39.732 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 168 Temperature: 1.300000 Total energy: -545.626221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.626221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.626221 (E_RNA) where: Base-Base interactions energy: -396.545 where: short stacking energy: -141.129 Base-Backbone interact. energy: 1.344 local terms energy: -150.424519 where: bonds (distance) C4'-P energy: -39.760 bonds (distance) P-C4' energy: -11.990 flat angles C4'-P-C4' energy: -33.377 flat angles P-C4'-P energy: -24.546 tors. eta vs tors. theta energy: -40.751 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 168 Temperature: 1.350000 Total energy: -535.605397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.605397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.605397 (E_RNA) where: Base-Base interactions energy: -385.809 where: short stacking energy: -144.508 Base-Backbone interact. energy: 1.384 local terms energy: -151.179850 where: bonds (distance) C4'-P energy: -35.558 bonds (distance) P-C4' energy: -13.402 flat angles C4'-P-C4' energy: -36.093 flat angles P-C4'-P energy: -25.179 tors. eta vs tors. theta energy: -40.948 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 169 Temperature: 0.900000 Total energy: -562.466943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.466943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.466943 (E_RNA) where: Base-Base interactions energy: -404.109 where: short stacking energy: -150.640 Base-Backbone interact. energy: -1.180 local terms energy: -157.177647 where: bonds (distance) C4'-P energy: -39.637 bonds (distance) P-C4' energy: -13.631 flat angles C4'-P-C4' energy: -33.551 flat angles P-C4'-P energy: -27.831 tors. eta vs tors. theta energy: -42.528 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 169 Temperature: 0.950000 Total energy: -558.200080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.200080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.200080 (E_RNA) where: Base-Base interactions energy: -394.189 where: short stacking energy: -157.826 Base-Backbone interact. energy: -1.466 local terms energy: -162.544976 where: bonds (distance) C4'-P energy: -38.995 bonds (distance) P-C4' energy: -15.156 flat angles C4'-P-C4' energy: -35.018 flat angles P-C4'-P energy: -28.435 tors. eta vs tors. theta energy: -44.940 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 169 Temperature: 1.000000 Total energy: -550.625948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.625948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.625948 (E_RNA) where: Base-Base interactions energy: -396.969 where: short stacking energy: -150.146 Base-Backbone interact. energy: 1.435 local terms energy: -155.092639 where: bonds (distance) C4'-P energy: -39.289 bonds (distance) P-C4' energy: -11.644 flat angles C4'-P-C4' energy: -36.262 flat angles P-C4'-P energy: -27.273 tors. eta vs tors. theta energy: -40.624 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 169 Temperature: 1.050000 Total energy: -558.076503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.076503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.076503 (E_RNA) where: Base-Base interactions energy: -397.110 where: short stacking energy: -155.287 Base-Backbone interact. energy: 0.540 local terms energy: -161.506800 where: bonds (distance) C4'-P energy: -37.956 bonds (distance) P-C4' energy: -15.653 flat angles C4'-P-C4' energy: -35.090 flat angles P-C4'-P energy: -29.214 tors. eta vs tors. theta energy: -43.594 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 169 Temperature: 1.100000 Total energy: -556.983214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.983214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.983214 (E_RNA) where: Base-Base interactions energy: -398.621 where: short stacking energy: -148.420 Base-Backbone interact. energy: 1.448 local terms energy: -159.809543 where: bonds (distance) C4'-P energy: -39.367 bonds (distance) P-C4' energy: -14.114 flat angles C4'-P-C4' energy: -35.937 flat angles P-C4'-P energy: -28.416 tors. eta vs tors. theta energy: -41.976 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 169 Temperature: 1.150000 Total energy: -554.908853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.908853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.908853 (E_RNA) where: Base-Base interactions energy: -394.308 where: short stacking energy: -153.576 Base-Backbone interact. energy: 1.431 local terms energy: -162.031601 where: bonds (distance) C4'-P energy: -39.583 bonds (distance) P-C4' energy: -14.635 flat angles C4'-P-C4' energy: -36.458 flat angles P-C4'-P energy: -29.433 tors. eta vs tors. theta energy: -41.923 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 169 Temperature: 1.200000 Total energy: -545.358416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.358416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.358416 (E_RNA) where: Base-Base interactions energy: -383.480 where: short stacking energy: -148.534 Base-Backbone interact. energy: 1.286 local terms energy: -163.164000 where: bonds (distance) C4'-P energy: -39.244 bonds (distance) P-C4' energy: -15.421 flat angles C4'-P-C4' energy: -36.016 flat angles P-C4'-P energy: -29.444 tors. eta vs tors. theta energy: -43.040 Dist. restrs. and SS energy: 0.000 (S_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: 169 Temperature: 1.250000 Total energy: -545.938236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.938236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.938236 (E_RNA) where: Base-Base interactions energy: -388.836 where: short stacking energy: -147.768 Base-Backbone interact. energy: 1.416 local terms energy: -158.518006 where: bonds (distance) C4'-P energy: -39.512 bonds (distance) P-C4' energy: -15.414 flat angles C4'-P-C4' energy: -34.624 flat angles P-C4'-P energy: -27.441 tors. eta vs tors. theta energy: -41.527 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 169 Temperature: 1.300000 Total energy: -544.289960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.289960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.289960 (E_RNA) where: Base-Base interactions energy: -390.942 where: short stacking energy: -154.775 Base-Backbone interact. energy: 1.366 local terms energy: -154.713248 where: bonds (distance) C4'-P energy: -39.645 bonds (distance) P-C4' energy: -9.726 flat angles C4'-P-C4' energy: -35.525 flat angles P-C4'-P energy: -27.778 tors. eta vs tors. theta energy: -42.040 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 169 Temperature: 1.350000 Total energy: -540.392681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.392681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.392681 (E_RNA) where: Base-Base interactions energy: -385.854 where: short stacking energy: -144.070 Base-Backbone interact. energy: 1.439 local terms energy: -155.977827 where: bonds (distance) C4'-P energy: -39.868 bonds (distance) P-C4' energy: -13.430 flat angles C4'-P-C4' energy: -35.920 flat angles P-C4'-P energy: -26.611 tors. eta vs tors. theta energy: -40.148 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 170 Temperature: 0.900000 Total energy: -559.061604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.061604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.061604 (E_RNA) where: Base-Base interactions energy: -398.211 where: short stacking energy: -152.897 Base-Backbone interact. energy: 1.441 local terms energy: -162.292043 where: bonds (distance) C4'-P energy: -39.475 bonds (distance) P-C4' energy: -14.473 flat angles C4'-P-C4' energy: -36.320 flat angles P-C4'-P energy: -28.741 tors. eta vs tors. theta energy: -43.283 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 170 Temperature: 0.950000 Total energy: -558.631536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.631536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.631536 (E_RNA) where: Base-Base interactions energy: -397.500 where: short stacking energy: -155.531 Base-Backbone interact. energy: 1.945 local terms energy: -163.076361 where: bonds (distance) C4'-P energy: -38.718 bonds (distance) P-C4' energy: -14.476 flat angles C4'-P-C4' energy: -36.563 flat angles P-C4'-P energy: -30.202 tors. eta vs tors. theta energy: -43.117 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 170 Temperature: 1.000000 Total energy: -559.352384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.352384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.352384 (E_RNA) where: Base-Base interactions energy: -398.959 where: short stacking energy: -154.591 Base-Backbone interact. energy: 2.176 local terms energy: -162.570179 where: bonds (distance) C4'-P energy: -39.876 bonds (distance) P-C4' energy: -15.396 flat angles C4'-P-C4' energy: -36.520 flat angles P-C4'-P energy: -27.695 tors. eta vs tors. theta energy: -43.084 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 170 Temperature: 1.050000 Total energy: -538.663419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.663419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.663419 (E_RNA) where: Base-Base interactions energy: -387.027 where: short stacking energy: -145.239 Base-Backbone interact. energy: 1.303 local terms energy: -152.939116 where: bonds (distance) C4'-P energy: -37.538 bonds (distance) P-C4' energy: -13.151 flat angles C4'-P-C4' energy: -36.059 flat angles P-C4'-P energy: -27.872 tors. eta vs tors. theta energy: -38.319 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 170 Temperature: 1.100000 Total energy: -548.994607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.994607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.994607 (E_RNA) where: Base-Base interactions energy: -390.795 where: short stacking energy: -150.575 Base-Backbone interact. energy: 1.452 local terms energy: -159.651632 where: bonds (distance) C4'-P energy: -39.281 bonds (distance) P-C4' energy: -14.963 flat angles C4'-P-C4' energy: -35.427 flat angles P-C4'-P energy: -29.210 tors. eta vs tors. theta energy: -40.771 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 170 Temperature: 1.150000 Total energy: -551.669591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.669591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.669591 (E_RNA) where: Base-Base interactions energy: -394.690 where: short stacking energy: -145.371 Base-Backbone interact. energy: 1.442 local terms energy: -158.420925 where: bonds (distance) C4'-P energy: -39.591 bonds (distance) P-C4' energy: -14.356 flat angles C4'-P-C4' energy: -34.723 flat angles P-C4'-P energy: -29.364 tors. eta vs tors. theta energy: -40.387 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 170 Temperature: 1.200000 Total energy: -550.297054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.297054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.297054 (E_RNA) where: Base-Base interactions energy: -389.273 where: short stacking energy: -153.352 Base-Backbone interact. energy: 1.450 local terms energy: -162.473754 where: bonds (distance) C4'-P energy: -39.023 bonds (distance) P-C4' energy: -15.160 flat angles C4'-P-C4' energy: -36.322 flat angles P-C4'-P energy: -28.124 tors. eta vs tors. theta energy: -43.844 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 170 Temperature: 1.250000 Total energy: -553.109788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.109788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.109788 (E_RNA) where: Base-Base interactions energy: -394.715 where: short stacking energy: -152.771 Base-Backbone interact. energy: 1.322 local terms energy: -159.716348 where: bonds (distance) C4'-P energy: -38.518 bonds (distance) P-C4' energy: -14.967 flat angles C4'-P-C4' energy: -33.883 flat angles P-C4'-P energy: -29.229 tors. eta vs tors. theta energy: -43.120 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 170 Temperature: 1.300000 Total energy: -543.412129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.412129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.412129 (E_RNA) where: Base-Base interactions energy: -389.625 where: short stacking energy: -150.555 Base-Backbone interact. energy: 1.275 local terms energy: -155.061735 where: bonds (distance) C4'-P energy: -37.919 bonds (distance) P-C4' energy: -13.191 flat angles C4'-P-C4' energy: -33.344 flat angles P-C4'-P energy: -27.418 tors. eta vs tors. theta energy: -43.191 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 170 Temperature: 1.350000 Total energy: -539.482212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.482212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.482212 (E_RNA) where: Base-Base interactions energy: -384.131 where: short stacking energy: -147.978 Base-Backbone interact. energy: 1.458 local terms energy: -156.808397 where: bonds (distance) C4'-P energy: -36.340 bonds (distance) P-C4' energy: -14.644 flat angles C4'-P-C4' energy: -34.730 flat angles P-C4'-P energy: -26.882 tors. eta vs tors. theta energy: -44.212 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 171 Temperature: 0.900000 Total energy: -562.022004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.022004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.022004 (E_RNA) where: Base-Base interactions energy: -399.554 where: short stacking energy: -157.341 Base-Backbone interact. energy: 0.393 local terms energy: -162.861555 where: bonds (distance) C4'-P energy: -39.599 bonds (distance) P-C4' energy: -13.402 flat angles C4'-P-C4' energy: -36.497 flat angles P-C4'-P energy: -26.905 tors. eta vs tors. theta energy: -46.459 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 171 Temperature: 0.950000 Total energy: -557.563196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.563196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.563196 (E_RNA) where: Base-Base interactions energy: -394.601 where: short stacking energy: -152.956 Base-Backbone interact. energy: 0.548 local terms energy: -163.510714 where: bonds (distance) C4'-P energy: -39.397 bonds (distance) P-C4' energy: -15.392 flat angles C4'-P-C4' energy: -36.255 flat angles P-C4'-P energy: -29.507 tors. eta vs tors. theta energy: -42.960 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 171 Temperature: 1.000000 Total energy: -553.294465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.294465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.294465 (E_RNA) where: Base-Base interactions energy: -393.872 where: short stacking energy: -148.317 Base-Backbone interact. energy: 0.653 local terms energy: -160.075783 where: bonds (distance) C4'-P energy: -39.901 bonds (distance) P-C4' energy: -15.660 flat angles C4'-P-C4' energy: -36.623 flat angles P-C4'-P energy: -26.798 tors. eta vs tors. theta energy: -41.093 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 171 Temperature: 1.050000 Total energy: -552.668601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.668601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.668601 (E_RNA) where: Base-Base interactions energy: -393.317 where: short stacking energy: -150.427 Base-Backbone interact. energy: -0.034 local terms energy: -159.316839 where: bonds (distance) C4'-P energy: -39.653 bonds (distance) P-C4' energy: -15.403 flat angles C4'-P-C4' energy: -32.823 flat angles P-C4'-P energy: -27.288 tors. eta vs tors. theta energy: -44.150 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 171 Temperature: 1.100000 Total energy: -550.752173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.752173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.752173 (E_RNA) where: Base-Base interactions energy: -390.822 where: short stacking energy: -152.629 Base-Backbone interact. energy: 1.437 local terms energy: -161.366618 where: bonds (distance) C4'-P energy: -38.108 bonds (distance) P-C4' energy: -15.184 flat angles C4'-P-C4' energy: -34.390 flat angles P-C4'-P energy: -29.309 tors. eta vs tors. theta energy: -44.375 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 171 Temperature: 1.150000 Total energy: -553.894723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.894723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.894723 (E_RNA) where: Base-Base interactions energy: -398.199 where: short stacking energy: -148.353 Base-Backbone interact. energy: 1.431 local terms energy: -157.126577 where: bonds (distance) C4'-P energy: -39.281 bonds (distance) P-C4' energy: -14.076 flat angles C4'-P-C4' energy: -36.428 flat angles P-C4'-P energy: -25.891 tors. eta vs tors. theta energy: -41.451 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 171 Temperature: 1.200000 Total energy: -542.556735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.556735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.556735 (E_RNA) where: Base-Base interactions energy: -386.689 where: short stacking energy: -143.719 Base-Backbone interact. energy: 1.456 local terms energy: -157.323545 where: bonds (distance) C4'-P energy: -38.170 bonds (distance) P-C4' energy: -15.417 flat angles C4'-P-C4' energy: -34.869 flat angles P-C4'-P energy: -28.275 tors. eta vs tors. theta energy: -40.593 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 171 Temperature: 1.250000 Total energy: -552.277339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.277339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.277339 (E_RNA) where: Base-Base interactions energy: -390.860 where: short stacking energy: -152.771 Base-Backbone interact. energy: 1.452 local terms energy: -162.869146 where: bonds (distance) C4'-P energy: -38.693 bonds (distance) P-C4' energy: -15.657 flat angles C4'-P-C4' energy: -36.647 flat angles P-C4'-P energy: -28.307 tors. eta vs tors. theta energy: -43.565 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 171 Temperature: 1.300000 Total energy: -557.273896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.273896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.273896 (E_RNA) where: Base-Base interactions energy: -397.465 where: short stacking energy: -146.485 Base-Backbone interact. energy: 1.347 local terms energy: -161.155590 where: bonds (distance) C4'-P energy: -39.806 bonds (distance) P-C4' energy: -14.501 flat angles C4'-P-C4' energy: -34.651 flat angles P-C4'-P energy: -28.115 tors. eta vs tors. theta energy: -44.082 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 171 Temperature: 1.350000 Total energy: -549.670741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.670741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.670741 (E_RNA) where: Base-Base interactions energy: -389.470 where: short stacking energy: -151.582 Base-Backbone interact. energy: 1.456 local terms energy: -161.657160 where: bonds (distance) C4'-P energy: -39.227 bonds (distance) P-C4' energy: -15.421 flat angles C4'-P-C4' energy: -33.419 flat angles P-C4'-P energy: -29.160 tors. eta vs tors. theta energy: -44.430 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 172 Temperature: 0.900000 Total energy: -569.909635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.909635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.909635 (E_RNA) where: Base-Base interactions energy: -414.006 where: short stacking energy: -152.384 Base-Backbone interact. energy: 1.872 local terms energy: -157.775237 where: bonds (distance) C4'-P energy: -39.760 bonds (distance) P-C4' energy: -14.902 flat angles C4'-P-C4' energy: -32.121 flat angles P-C4'-P energy: -28.704 tors. eta vs tors. theta energy: -42.287 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 172 Temperature: 0.950000 Total energy: -560.826962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.826962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.826962 (E_RNA) where: Base-Base interactions energy: -397.892 where: short stacking energy: -154.430 Base-Backbone interact. energy: 1.450 local terms energy: -164.384776 where: bonds (distance) C4'-P energy: -39.760 bonds (distance) P-C4' energy: -14.476 flat angles C4'-P-C4' energy: -36.544 flat angles P-C4'-P energy: -28.758 tors. eta vs tors. theta energy: -44.846 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 172 Temperature: 1.000000 Total energy: -546.225918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.225918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.225918 (E_RNA) where: Base-Base interactions energy: -388.088 where: short stacking energy: -148.636 Base-Backbone interact. energy: 1.253 local terms energy: -159.390639 where: bonds (distance) C4'-P energy: -39.165 bonds (distance) P-C4' energy: -14.709 flat angles C4'-P-C4' energy: -35.512 flat angles P-C4'-P energy: -28.433 tors. eta vs tors. theta energy: -41.572 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 172 Temperature: 1.050000 Total energy: -558.163676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.163676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.163676 (E_RNA) where: Base-Base interactions energy: -396.008 where: short stacking energy: -153.897 Base-Backbone interact. energy: 0.801 local terms energy: -162.956676 where: bonds (distance) C4'-P energy: -39.077 bonds (distance) P-C4' energy: -13.877 flat angles C4'-P-C4' energy: -34.957 flat angles P-C4'-P energy: -28.537 tors. eta vs tors. theta energy: -46.508 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 172 Temperature: 1.100000 Total energy: -543.923001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.923001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.923001 (E_RNA) where: Base-Base interactions energy: -388.610 where: short stacking energy: -138.613 Base-Backbone interact. energy: 1.300 local terms energy: -156.613784 where: bonds (distance) C4'-P energy: -39.351 bonds (distance) P-C4' energy: -14.952 flat angles C4'-P-C4' energy: -35.922 flat angles P-C4'-P energy: -27.277 tors. eta vs tors. theta energy: -39.112 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 172 Temperature: 1.150000 Total energy: -548.899609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.899609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.899609 (E_RNA) where: Base-Base interactions energy: -393.063 where: short stacking energy: -147.424 Base-Backbone interact. energy: 2.171 local terms energy: -158.007328 where: bonds (distance) C4'-P energy: -39.653 bonds (distance) P-C4' energy: -13.853 flat angles C4'-P-C4' energy: -32.274 flat angles P-C4'-P energy: -27.497 tors. eta vs tors. theta energy: -44.731 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 172 Temperature: 1.200000 Total energy: -543.493560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.493560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.493560 (E_RNA) where: Base-Base interactions energy: -384.667 where: short stacking energy: -151.327 Base-Backbone interact. energy: 1.456 local terms energy: -160.282167 where: bonds (distance) C4'-P energy: -39.032 bonds (distance) P-C4' energy: -14.120 flat angles C4'-P-C4' energy: -36.032 flat angles P-C4'-P energy: -26.497 tors. eta vs tors. theta energy: -44.602 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 172 Temperature: 1.250000 Total energy: -539.767561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.767561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.767561 (E_RNA) where: Base-Base interactions energy: -379.998 where: short stacking energy: -144.870 Base-Backbone interact. energy: 0.378 local terms energy: -160.147489 where: bonds (distance) C4'-P energy: -38.217 bonds (distance) P-C4' energy: -15.163 flat angles C4'-P-C4' energy: -35.009 flat angles P-C4'-P energy: -29.051 tors. eta vs tors. theta energy: -42.708 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 172 Temperature: 1.300000 Total energy: -543.838442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.838442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.838442 (E_RNA) where: Base-Base interactions energy: -394.572 where: short stacking energy: -144.570 Base-Backbone interact. energy: 1.431 local terms energy: -150.697119 where: bonds (distance) C4'-P energy: -34.677 bonds (distance) P-C4' energy: -13.160 flat angles C4'-P-C4' energy: -35.624 flat angles P-C4'-P energy: -25.811 tors. eta vs tors. theta energy: -41.425 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 172 Temperature: 1.350000 Total energy: -539.992840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.992840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.992840 (E_RNA) where: Base-Base interactions energy: -385.421 where: short stacking energy: -147.952 Base-Backbone interact. energy: 1.457 local terms energy: -156.028497 where: bonds (distance) C4'-P energy: -37.194 bonds (distance) P-C4' energy: -15.163 flat angles C4'-P-C4' energy: -34.110 flat angles P-C4'-P energy: -28.572 tors. eta vs tors. theta energy: -40.989 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 173 Temperature: 0.900000 Total energy: -569.820725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.820725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.820725 (E_RNA) where: Base-Base interactions energy: -410.580 where: short stacking energy: -147.408 Base-Backbone interact. energy: 1.358 local terms energy: -160.598888 where: bonds (distance) C4'-P energy: -39.015 bonds (distance) P-C4' energy: -14.899 flat angles C4'-P-C4' energy: -36.274 flat angles P-C4'-P energy: -28.484 tors. eta vs tors. theta energy: -41.928 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 173 Temperature: 0.950000 Total energy: -565.533459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.533459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.533459 (E_RNA) where: Base-Base interactions energy: -409.170 where: short stacking energy: -154.288 Base-Backbone interact. energy: 1.984 local terms energy: -158.347283 where: bonds (distance) C4'-P energy: -39.529 bonds (distance) P-C4' energy: -14.173 flat angles C4'-P-C4' energy: -36.323 flat angles P-C4'-P energy: -26.805 tors. eta vs tors. theta energy: -41.517 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 173 Temperature: 1.000000 Total energy: -555.942213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.942213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.942213 (E_RNA) where: Base-Base interactions energy: -399.259 where: short stacking energy: -153.186 Base-Backbone interact. energy: -1.136 local terms energy: -155.546639 where: bonds (distance) C4'-P energy: -36.059 bonds (distance) P-C4' energy: -14.737 flat angles C4'-P-C4' energy: -34.404 flat angles P-C4'-P energy: -26.611 tors. eta vs tors. theta energy: -43.735 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 173 Temperature: 1.050000 Total energy: -546.374172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.374172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.374172 (E_RNA) where: Base-Base interactions energy: -391.593 where: short stacking energy: -147.991 Base-Backbone interact. energy: 1.127 local terms energy: -155.908761 where: bonds (distance) C4'-P energy: -38.904 bonds (distance) P-C4' energy: -13.887 flat angles C4'-P-C4' energy: -34.744 flat angles P-C4'-P energy: -28.707 tors. eta vs tors. theta energy: -39.667 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 173 Temperature: 1.100000 Total energy: -554.021706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.021706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.021706 (E_RNA) where: Base-Base interactions energy: -397.167 where: short stacking energy: -152.811 Base-Backbone interact. energy: 1.761 local terms energy: -158.616073 where: bonds (distance) C4'-P energy: -36.154 bonds (distance) P-C4' energy: -14.730 flat angles C4'-P-C4' energy: -35.410 flat angles P-C4'-P energy: -28.474 tors. eta vs tors. theta energy: -43.847 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 173 Temperature: 1.150000 Total energy: -550.189668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.189668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.189668 (E_RNA) where: Base-Base interactions energy: -393.722 where: short stacking energy: -149.194 Base-Backbone interact. energy: 1.349 local terms energy: -157.817286 where: bonds (distance) C4'-P energy: -40.009 bonds (distance) P-C4' energy: -11.737 flat angles C4'-P-C4' energy: -34.052 flat angles P-C4'-P energy: -29.158 tors. eta vs tors. theta energy: -42.861 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 173 Temperature: 1.200000 Total energy: -549.472079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.472079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.472079 (E_RNA) where: Base-Base interactions energy: -393.303 where: short stacking energy: -151.345 Base-Backbone interact. energy: 1.452 local terms energy: -157.620490 where: bonds (distance) C4'-P energy: -37.621 bonds (distance) P-C4' energy: -15.163 flat angles C4'-P-C4' energy: -35.515 flat angles P-C4'-P energy: -25.888 tors. eta vs tors. theta energy: -43.434 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 173 Temperature: 1.250000 Total energy: -545.381095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.381095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.381095 (E_RNA) where: Base-Base interactions energy: -386.798 where: short stacking energy: -151.712 Base-Backbone interact. energy: 1.399 local terms energy: -159.982125 where: bonds (distance) C4'-P energy: -37.657 bonds (distance) P-C4' energy: -15.156 flat angles C4'-P-C4' energy: -35.550 flat angles P-C4'-P energy: -28.623 tors. eta vs tors. theta energy: -42.996 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 173 Temperature: 1.300000 Total energy: -545.012863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.012863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.012863 (E_RNA) where: Base-Base interactions energy: -391.201 where: short stacking energy: -140.460 Base-Backbone interact. energy: 1.359 local terms energy: -155.171703 where: bonds (distance) C4'-P energy: -39.885 bonds (distance) P-C4' energy: -13.141 flat angles C4'-P-C4' energy: -34.879 flat angles P-C4'-P energy: -27.482 tors. eta vs tors. theta energy: -39.785 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 173 Temperature: 1.350000 Total energy: -549.677761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.677761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.677761 (E_RNA) where: Base-Base interactions energy: -392.884 where: short stacking energy: -152.676 Base-Backbone interact. energy: 1.517 local terms energy: -158.310695 where: bonds (distance) C4'-P energy: -39.744 bonds (distance) P-C4' energy: -14.359 flat angles C4'-P-C4' energy: -33.301 flat angles P-C4'-P energy: -28.289 tors. eta vs tors. theta energy: -42.617 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 174 Temperature: 0.900000 Total energy: -571.911665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.911665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.911665 (E_RNA) where: Base-Base interactions energy: -417.671 where: short stacking energy: -155.803 Base-Backbone interact. energy: 2.154 local terms energy: -156.394903 where: bonds (distance) C4'-P energy: -39.289 bonds (distance) P-C4' energy: -15.417 flat angles C4'-P-C4' energy: -32.372 flat angles P-C4'-P energy: -26.554 tors. eta vs tors. theta energy: -42.762 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 174 Temperature: 0.950000 Total energy: -562.379947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.379947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.379947 (E_RNA) where: Base-Base interactions energy: -402.171 where: short stacking energy: -149.282 Base-Backbone interact. energy: 1.752 local terms energy: -161.961475 where: bonds (distance) C4'-P energy: -39.467 bonds (distance) P-C4' energy: -15.650 flat angles C4'-P-C4' energy: -35.208 flat angles P-C4'-P energy: -28.258 tors. eta vs tors. theta energy: -43.379 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 174 Temperature: 1.000000 Total energy: -555.920456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.920456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.920456 (E_RNA) where: Base-Base interactions energy: -396.533 where: short stacking energy: -154.103 Base-Backbone interact. energy: 1.450 local terms energy: -160.838228 where: bonds (distance) C4'-P energy: -38.316 bonds (distance) P-C4' energy: -15.160 flat angles C4'-P-C4' energy: -34.848 flat angles P-C4'-P energy: -28.689 tors. eta vs tors. theta energy: -43.825 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 174 Temperature: 1.050000 Total energy: -553.770331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.770331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.770331 (E_RNA) where: Base-Base interactions energy: -393.430 where: short stacking energy: -152.931 Base-Backbone interact. energy: 1.456 local terms energy: -161.797171 where: bonds (distance) C4'-P energy: -39.405 bonds (distance) P-C4' energy: -13.635 flat angles C4'-P-C4' energy: -36.660 flat angles P-C4'-P energy: -28.970 tors. eta vs tors. theta energy: -43.128 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 174 Temperature: 1.100000 Total energy: -551.551023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.551023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.551023 (E_RNA) where: Base-Base interactions energy: -393.962 where: short stacking energy: -147.997 Base-Backbone interact. energy: 1.100 local terms energy: -158.688576 where: bonds (distance) C4'-P energy: -39.661 bonds (distance) P-C4' energy: -13.793 flat angles C4'-P-C4' energy: -34.639 flat angles P-C4'-P energy: -27.947 tors. eta vs tors. theta energy: -42.649 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 174 Temperature: 1.150000 Total energy: -548.418546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.418546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.418546 (E_RNA) where: Base-Base interactions energy: -392.250 where: short stacking energy: -153.527 Base-Backbone interact. energy: 1.776 local terms energy: -157.945261 where: bonds (distance) C4'-P energy: -38.047 bonds (distance) P-C4' energy: -15.160 flat angles C4'-P-C4' energy: -32.273 flat angles P-C4'-P energy: -27.824 tors. eta vs tors. theta energy: -44.642 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 174 Temperature: 1.200000 Total energy: -553.439190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.439190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.439190 (E_RNA) where: Base-Base interactions energy: -395.760 where: short stacking energy: -151.387 Base-Backbone interact. energy: 1.007 local terms energy: -158.686638 where: bonds (distance) C4'-P energy: -37.335 bonds (distance) P-C4' energy: -14.501 flat angles C4'-P-C4' energy: -35.690 flat angles P-C4'-P energy: -28.569 tors. eta vs tors. theta energy: -42.591 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 174 Temperature: 1.250000 Total energy: -543.077873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.077873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.077873 (E_RNA) where: Base-Base interactions energy: -388.459 where: short stacking energy: -147.215 Base-Backbone interact. energy: 1.456 local terms energy: -156.074797 where: bonds (distance) C4'-P energy: -38.071 bonds (distance) P-C4' energy: -14.473 flat angles C4'-P-C4' energy: -33.442 flat angles P-C4'-P energy: -28.936 tors. eta vs tors. theta energy: -41.154 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 174 Temperature: 1.300000 Total energy: -548.352470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.352470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.352470 (E_RNA) where: Base-Base interactions energy: -393.082 where: short stacking energy: -154.057 Base-Backbone interact. energy: 1.104 local terms energy: -156.374170 where: bonds (distance) C4'-P energy: -37.123 bonds (distance) P-C4' energy: -12.363 flat angles C4'-P-C4' energy: -36.026 flat angles P-C4'-P energy: -28.220 tors. eta vs tors. theta energy: -42.643 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 174 Temperature: 1.350000 Total energy: -542.666286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.666286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.666286 (E_RNA) where: Base-Base interactions energy: -389.307 where: short stacking energy: -150.588 Base-Backbone interact. energy: 1.452 local terms energy: -154.811032 where: bonds (distance) C4'-P energy: -35.078 bonds (distance) P-C4' energy: -15.417 flat angles C4'-P-C4' energy: -36.539 flat angles P-C4'-P energy: -26.640 tors. eta vs tors. theta energy: -41.136 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 175 Temperature: 0.900000 Total energy: -569.742785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.742785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.742785 (E_RNA) where: Base-Base interactions energy: -412.441 where: short stacking energy: -153.588 Base-Backbone interact. energy: 1.645 local terms energy: -158.946064 where: bonds (distance) C4'-P energy: -39.281 bonds (distance) P-C4' energy: -14.120 flat angles C4'-P-C4' energy: -34.949 flat angles P-C4'-P energy: -28.897 tors. eta vs tors. theta energy: -41.700 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 175 Temperature: 0.950000 Total energy: -556.463778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.463778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.463778 (E_RNA) where: Base-Base interactions energy: -397.122 where: short stacking energy: -155.935 Base-Backbone interact. energy: 1.450 local terms energy: -160.792201 where: bonds (distance) C4'-P energy: -39.103 bonds (distance) P-C4' energy: -13.825 flat angles C4'-P-C4' energy: -35.873 flat angles P-C4'-P energy: -26.056 tors. eta vs tors. theta energy: -45.934 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 175 Temperature: 1.000000 Total energy: -566.895080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.895080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.895080 (E_RNA) where: Base-Base interactions energy: -415.757 where: short stacking energy: -153.418 Base-Backbone interact. energy: 0.743 local terms energy: -151.880792 where: bonds (distance) C4'-P energy: -37.202 bonds (distance) P-C4' energy: -11.219 flat angles C4'-P-C4' energy: -33.357 flat angles P-C4'-P energy: -28.290 tors. eta vs tors. theta energy: -41.813 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 175 Temperature: 1.050000 Total energy: -548.792075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.792075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.792075 (E_RNA) where: Base-Base interactions energy: -393.989 where: short stacking energy: -148.467 Base-Backbone interact. energy: 1.441 local terms energy: -156.243864 where: bonds (distance) C4'-P energy: -39.591 bonds (distance) P-C4' energy: -13.405 flat angles C4'-P-C4' energy: -33.400 flat angles P-C4'-P energy: -28.636 tors. eta vs tors. theta energy: -41.211 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 175 Temperature: 1.100000 Total energy: -550.805558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.805558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.805558 (E_RNA) where: Base-Base interactions energy: -395.072 where: short stacking energy: -150.341 Base-Backbone interact. energy: 3.113 local terms energy: -158.846316 where: bonds (distance) C4'-P energy: -39.077 bonds (distance) P-C4' energy: -13.663 flat angles C4'-P-C4' energy: -35.563 flat angles P-C4'-P energy: -26.590 tors. eta vs tors. theta energy: -43.953 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 175 Temperature: 1.150000 Total energy: -550.185203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.185203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.185203 (E_RNA) where: Base-Base interactions energy: -394.358 where: short stacking energy: -148.254 Base-Backbone interact. energy: 1.762 local terms energy: -157.589286 where: bonds (distance) C4'-P energy: -38.039 bonds (distance) P-C4' energy: -13.427 flat angles C4'-P-C4' energy: -35.947 flat angles P-C4'-P energy: -27.588 tors. eta vs tors. theta energy: -42.589 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 175 Temperature: 1.200000 Total energy: -547.805561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.805561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.805561 (E_RNA) where: Base-Base interactions energy: -389.709 where: short stacking energy: -148.924 Base-Backbone interact. energy: 1.297 local terms energy: -159.393176 where: bonds (distance) C4'-P energy: -39.876 bonds (distance) P-C4' energy: -15.181 flat angles C4'-P-C4' energy: -35.641 flat angles P-C4'-P energy: -26.683 tors. eta vs tors. theta energy: -42.012 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 175 Temperature: 1.250000 Total energy: -544.986171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.986171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.986171 (E_RNA) where: Base-Base interactions energy: -386.851 where: short stacking energy: -147.261 Base-Backbone interact. energy: 1.375 local terms energy: -159.510094 where: bonds (distance) C4'-P energy: -38.506 bonds (distance) P-C4' energy: -15.399 flat angles C4'-P-C4' energy: -35.727 flat angles P-C4'-P energy: -28.283 tors. eta vs tors. theta energy: -41.595 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 175 Temperature: 1.300000 Total energy: -544.285527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.285527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.285527 (E_RNA) where: Base-Base interactions energy: -387.098 where: short stacking energy: -147.882 Base-Backbone interact. energy: 1.442 local terms energy: -158.629217 where: bonds (distance) C4'-P energy: -38.294 bonds (distance) P-C4' energy: -15.424 flat angles C4'-P-C4' energy: -32.356 flat angles P-C4'-P energy: -29.387 tors. eta vs tors. theta energy: -43.168 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 175 Temperature: 1.350000 Total energy: -550.867801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.867801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.867801 (E_RNA) where: Base-Base interactions energy: -392.241 where: short stacking energy: -150.074 Base-Backbone interact. energy: 0.968 local terms energy: -159.594579 where: bonds (distance) C4'-P energy: -38.953 bonds (distance) P-C4' energy: -13.631 flat angles C4'-P-C4' energy: -33.589 flat angles P-C4'-P energy: -28.219 tors. eta vs tors. theta energy: -45.202 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 176 Temperature: 0.900000 Total energy: -557.358211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.358211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.358211 (E_RNA) where: Base-Base interactions energy: -395.147 where: short stacking energy: -157.111 Base-Backbone interact. energy: 1.448 local terms energy: -163.658907 where: bonds (distance) C4'-P energy: -38.013 bonds (distance) P-C4' energy: -15.414 flat angles C4'-P-C4' energy: -36.220 flat angles P-C4'-P energy: -27.969 tors. eta vs tors. theta energy: -46.043 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 176 Temperature: 0.950000 Total energy: -563.672183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.672183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.672183 (E_RNA) where: Base-Base interactions energy: -412.092 where: short stacking energy: -152.288 Base-Backbone interact. energy: 1.839 local terms energy: -153.418656 where: bonds (distance) C4'-P energy: -37.016 bonds (distance) P-C4' energy: -13.955 flat angles C4'-P-C4' energy: -31.636 flat angles P-C4'-P energy: -28.956 tors. eta vs tors. theta energy: -41.855 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 176 Temperature: 1.000000 Total energy: -566.839065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.839065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.839065 (E_RNA) where: Base-Base interactions energy: -413.037 where: short stacking energy: -152.516 Base-Backbone interact. energy: 2.367 local terms energy: -156.168989 where: bonds (distance) C4'-P energy: -37.968 bonds (distance) P-C4' energy: -14.948 flat angles C4'-P-C4' energy: -34.388 flat angles P-C4'-P energy: -27.132 tors. eta vs tors. theta energy: -41.732 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 176 Temperature: 1.050000 Total energy: -551.483753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.483753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.483753 (E_RNA) where: Base-Base interactions energy: -393.406 where: short stacking energy: -154.447 Base-Backbone interact. energy: 1.484 local terms energy: -159.562147 where: bonds (distance) C4'-P energy: -37.318 bonds (distance) P-C4' energy: -15.417 flat angles C4'-P-C4' energy: -35.088 flat angles P-C4'-P energy: -28.135 tors. eta vs tors. theta energy: -43.604 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 176 Temperature: 1.100000 Total energy: -547.749502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.749502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.749502 (E_RNA) where: Base-Base interactions energy: -390.348 where: short stacking energy: -147.948 Base-Backbone interact. energy: 1.440 local terms energy: -158.841785 where: bonds (distance) C4'-P energy: -39.182 bonds (distance) P-C4' energy: -14.899 flat angles C4'-P-C4' energy: -35.902 flat angles P-C4'-P energy: -26.378 tors. eta vs tors. theta energy: -42.482 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 176 Temperature: 1.150000 Total energy: -549.245110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.245110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.245110 (E_RNA) where: Base-Base interactions energy: -389.305 where: short stacking energy: -153.062 Base-Backbone interact. energy: 1.049 local terms energy: -160.988952 where: bonds (distance) C4'-P energy: -39.992 bonds (distance) P-C4' energy: -14.498 flat angles C4'-P-C4' energy: -35.652 flat angles P-C4'-P energy: -26.370 tors. eta vs tors. theta energy: -44.476 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 176 Temperature: 1.200000 Total energy: -550.119453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.119453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.119453 (E_RNA) where: Base-Base interactions energy: -392.041 where: short stacking energy: -153.949 Base-Backbone interact. energy: 1.435 local terms energy: -159.513329 where: bonds (distance) C4'-P energy: -36.672 bonds (distance) P-C4' energy: -14.967 flat angles C4'-P-C4' energy: -34.945 flat angles P-C4'-P energy: -29.656 tors. eta vs tors. theta energy: -43.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 176 Temperature: 1.250000 Total energy: -547.841540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.841540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.841540 (E_RNA) where: Base-Base interactions energy: -391.590 where: short stacking energy: -148.577 Base-Backbone interact. energy: 1.371 local terms energy: -157.622724 where: bonds (distance) C4'-P energy: -37.574 bonds (distance) P-C4' energy: -14.610 flat angles C4'-P-C4' energy: -35.391 flat angles P-C4'-P energy: -30.007 tors. eta vs tors. theta energy: -40.041 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 176 Temperature: 1.300000 Total energy: -548.881908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.881908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.881908 (E_RNA) where: Base-Base interactions energy: -391.476 where: short stacking energy: -150.880 Base-Backbone interact. energy: 1.443 local terms energy: -158.849104 where: bonds (distance) C4'-P energy: -38.845 bonds (distance) P-C4' energy: -13.427 flat angles C4'-P-C4' energy: -36.464 flat angles P-C4'-P energy: -27.270 tors. eta vs tors. theta energy: -42.843 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 176 Temperature: 1.350000 Total energy: -539.659563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.659563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.659563 (E_RNA) where: Base-Base interactions energy: -385.305 where: short stacking energy: -145.036 Base-Backbone interact. energy: 0.493 local terms energy: -154.847528 where: bonds (distance) C4'-P energy: -37.194 bonds (distance) P-C4' energy: -15.392 flat angles C4'-P-C4' energy: -35.940 flat angles P-C4'-P energy: -26.294 tors. eta vs tors. theta energy: -40.027 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 177 Temperature: 0.900000 Total energy: -557.972498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.972498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.972498 (E_RNA) where: Base-Base interactions energy: -399.076 where: short stacking energy: -156.763 Base-Backbone interact. energy: 1.425 local terms energy: -160.322274 where: bonds (distance) C4'-P energy: -38.320 bonds (distance) P-C4' energy: -14.706 flat angles C4'-P-C4' energy: -35.494 flat angles P-C4'-P energy: -28.200 tors. eta vs tors. theta energy: -43.603 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 177 Temperature: 0.950000 Total energy: -566.365681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.365681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.365681 (E_RNA) where: Base-Base interactions energy: -407.091 where: short stacking energy: -148.420 Base-Backbone interact. energy: 1.390 local terms energy: -160.664562 where: bonds (distance) C4'-P energy: -39.119 bonds (distance) P-C4' energy: -15.650 flat angles C4'-P-C4' energy: -35.280 flat angles P-C4'-P energy: -26.756 tors. eta vs tors. theta energy: -43.859 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 177 Temperature: 1.000000 Total energy: -559.554387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.554387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.554387 (E_RNA) where: Base-Base interactions energy: -398.547 where: short stacking energy: -143.931 Base-Backbone interact. energy: 1.345 local terms energy: -162.351703 where: bonds (distance) C4'-P energy: -39.777 bonds (distance) P-C4' energy: -14.948 flat angles C4'-P-C4' energy: -34.900 flat angles P-C4'-P energy: -28.869 tors. eta vs tors. theta energy: -43.857 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 177 Temperature: 1.050000 Total energy: -550.770517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.770517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.770517 (E_RNA) where: Base-Base interactions energy: -389.679 where: short stacking energy: -152.233 Base-Backbone interact. energy: 1.446 local terms energy: -162.538059 where: bonds (distance) C4'-P energy: -39.451 bonds (distance) P-C4' energy: -15.421 flat angles C4'-P-C4' energy: -35.406 flat angles P-C4'-P energy: -28.554 tors. eta vs tors. theta energy: -43.707 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 177 Temperature: 1.100000 Total energy: -548.409239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.409239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.409239 (E_RNA) where: Base-Base interactions energy: -391.227 where: short stacking energy: -153.815 Base-Backbone interact. energy: 1.403 local terms energy: -158.585133 where: bonds (distance) C4'-P energy: -38.626 bonds (distance) P-C4' energy: -13.850 flat angles C4'-P-C4' energy: -34.891 flat angles P-C4'-P energy: -27.396 tors. eta vs tors. theta energy: -43.822 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 177 Temperature: 1.150000 Total energy: -551.069339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.069339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.069339 (E_RNA) where: Base-Base interactions energy: -391.993 where: short stacking energy: -151.641 Base-Backbone interact. energy: 1.429 local terms energy: -160.505311 where: bonds (distance) C4'-P energy: -39.015 bonds (distance) P-C4' energy: -15.399 flat angles C4'-P-C4' energy: -32.436 flat angles P-C4'-P energy: -28.558 tors. eta vs tors. theta energy: -45.097 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 177 Temperature: 1.200000 Total energy: -551.629421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.629421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.629421 (E_RNA) where: Base-Base interactions energy: -391.127 where: short stacking energy: -152.168 Base-Backbone interact. energy: 1.277 local terms energy: -161.779570 where: bonds (distance) C4'-P energy: -37.943 bonds (distance) P-C4' energy: -14.642 flat angles C4'-P-C4' energy: -35.432 flat angles P-C4'-P energy: -29.987 tors. eta vs tors. theta energy: -43.776 Dist. restrs. and SS energy: 0.000 (S_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: 177 Temperature: 1.250000 Total energy: -542.090795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.090795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.090795 (E_RNA) where: Base-Base interactions energy: -386.944 where: short stacking energy: -142.593 Base-Backbone interact. energy: 1.342 local terms energy: -156.488149 where: bonds (distance) C4'-P energy: -37.745 bonds (distance) P-C4' energy: -15.181 flat angles C4'-P-C4' energy: -35.222 flat angles P-C4'-P energy: -28.040 tors. eta vs tors. theta energy: -40.299 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 177 Temperature: 1.300000 Total energy: -542.897803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.897803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.897803 (E_RNA) where: Base-Base interactions energy: -388.264 where: short stacking energy: -145.418 Base-Backbone interact. energy: 1.240 local terms energy: -155.872862 where: bonds (distance) C4'-P energy: -38.320 bonds (distance) P-C4' energy: -15.421 flat angles C4'-P-C4' energy: -35.475 flat angles P-C4'-P energy: -25.613 tors. eta vs tors. theta energy: -41.044 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 177 Temperature: 1.350000 Total energy: -538.916891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.916891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.916891 (E_RNA) where: Base-Base interactions energy: -385.556 where: short stacking energy: -142.554 Base-Backbone interact. energy: 1.922 local terms energy: -155.282987 where: bonds (distance) C4'-P energy: -37.533 bonds (distance) P-C4' energy: -15.657 flat angles C4'-P-C4' energy: -32.818 flat angles P-C4'-P energy: -29.096 tors. eta vs tors. theta energy: -40.179 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 178 Temperature: 0.900000 Total energy: -567.926600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.926600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.926600 (E_RNA) where: Base-Base interactions energy: -413.235 where: short stacking energy: -152.953 Base-Backbone interact. energy: 2.328 local terms energy: -157.019656 where: bonds (distance) C4'-P energy: -39.405 bonds (distance) P-C4' energy: -14.923 flat angles C4'-P-C4' energy: -34.027 flat angles P-C4'-P energy: -27.074 tors. eta vs tors. theta energy: -41.590 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 178 Temperature: 0.950000 Total energy: -554.922930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.922930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.922930 (E_RNA) where: Base-Base interactions energy: -390.808 where: short stacking energy: -155.795 Base-Backbone interact. energy: 1.077 local terms energy: -165.191213 where: bonds (distance) C4'-P energy: -39.459 bonds (distance) P-C4' energy: -15.392 flat angles C4'-P-C4' energy: -36.297 flat angles P-C4'-P energy: -28.601 tors. eta vs tors. theta energy: -45.442 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 178 Temperature: 1.000000 Total energy: -564.380444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.380444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.380444 (E_RNA) where: Base-Base interactions energy: -405.017 where: short stacking energy: -147.981 Base-Backbone interact. energy: 1.383 local terms energy: -160.746748 where: bonds (distance) C4'-P energy: -40.117 bonds (distance) P-C4' energy: -15.181 flat angles C4'-P-C4' energy: -34.957 flat angles P-C4'-P energy: -28.804 tors. eta vs tors. theta energy: -41.688 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 178 Temperature: 1.050000 Total energy: -553.072324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.072324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.072324 (E_RNA) where: Base-Base interactions energy: -391.554 where: short stacking energy: -154.368 Base-Backbone interact. energy: 1.360 local terms energy: -162.879147 where: bonds (distance) C4'-P energy: -38.684 bonds (distance) P-C4' energy: -15.160 flat angles C4'-P-C4' energy: -36.604 flat angles P-C4'-P energy: -28.395 tors. eta vs tors. theta energy: -44.036 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 178 Temperature: 1.100000 Total energy: -545.975601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.975601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.975601 (E_RNA) where: Base-Base interactions energy: -390.142 where: short stacking energy: -143.147 Base-Backbone interact. energy: 1.340 local terms energy: -157.173399 where: bonds (distance) C4'-P energy: -39.165 bonds (distance) P-C4' energy: -15.163 flat angles C4'-P-C4' energy: -36.482 flat angles P-C4'-P energy: -26.824 tors. eta vs tors. theta energy: -39.540 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 178 Temperature: 1.150000 Total energy: -545.897099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.897099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.897099 (E_RNA) where: Base-Base interactions energy: -390.153 where: short stacking energy: -148.214 Base-Backbone interact. energy: 1.437 local terms energy: -157.181822 where: bonds (distance) C4'-P energy: -38.635 bonds (distance) P-C4' energy: -12.359 flat angles C4'-P-C4' energy: -36.086 flat angles P-C4'-P energy: -27.341 tors. eta vs tors. theta energy: -42.761 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 178 Temperature: 1.200000 Total energy: -545.475375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.475375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.475375 (E_RNA) where: Base-Base interactions energy: -393.150 where: short stacking energy: -151.337 Base-Backbone interact. energy: 1.450 local terms energy: -153.775632 where: bonds (distance) C4'-P energy: -39.281 bonds (distance) P-C4' energy: -13.611 flat angles C4'-P-C4' energy: -35.658 flat angles P-C4'-P energy: -23.725 tors. eta vs tors. theta energy: -41.501 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 178 Temperature: 1.250000 Total energy: -542.150788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.150788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.150788 (E_RNA) where: Base-Base interactions energy: -384.847 where: short stacking energy: -142.627 Base-Backbone interact. energy: 1.348 local terms energy: -158.651189 where: bonds (distance) C4'-P energy: -38.026 bonds (distance) P-C4' energy: -15.421 flat angles C4'-P-C4' energy: -34.714 flat angles P-C4'-P energy: -29.744 tors. eta vs tors. theta energy: -40.746 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 178 Temperature: 1.300000 Total energy: -545.769436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.769436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.769436 (E_RNA) where: Base-Base interactions energy: -390.572 where: short stacking energy: -149.004 Base-Backbone interact. energy: 1.353 local terms energy: -156.550373 where: bonds (distance) C4'-P energy: -39.467 bonds (distance) P-C4' energy: -15.160 flat angles C4'-P-C4' energy: -35.789 flat angles P-C4'-P energy: -23.791 tors. eta vs tors. theta energy: -42.344 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 178 Temperature: 1.350000 Total energy: -542.181314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.181314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.181314 (E_RNA) where: Base-Base interactions energy: -391.287 where: short stacking energy: -152.448 Base-Backbone interact. energy: 1.404 local terms energy: -152.298817 where: bonds (distance) C4'-P energy: -35.480 bonds (distance) P-C4' energy: -14.498 flat angles C4'-P-C4' energy: -33.487 flat angles P-C4'-P energy: -27.843 tors. eta vs tors. theta energy: -40.992 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 179 Temperature: 0.900000 Total energy: -568.214574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.214574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.214574 (E_RNA) where: Base-Base interactions energy: -408.187 where: short stacking energy: -150.955 Base-Backbone interact. energy: 1.386 local terms energy: -161.413819 where: bonds (distance) C4'-P energy: -38.462 bonds (distance) P-C4' energy: -15.163 flat angles C4'-P-C4' energy: -35.770 flat angles P-C4'-P energy: -29.388 tors. eta vs tors. theta energy: -42.632 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 179 Temperature: 0.950000 Total energy: -564.480648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.480648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.480648 (E_RNA) where: Base-Base interactions energy: -404.926 where: short stacking energy: -148.528 Base-Backbone interact. energy: 1.391 local terms energy: -160.946223 where: bonds (distance) C4'-P energy: -38.746 bonds (distance) P-C4' energy: -15.396 flat angles C4'-P-C4' energy: -36.116 flat angles P-C4'-P energy: -28.736 tors. eta vs tors. theta energy: -41.953 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 179 Temperature: 1.000000 Total energy: -555.238744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.238744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.238744 (E_RNA) where: Base-Base interactions energy: -393.848 where: short stacking energy: -154.586 Base-Backbone interact. energy: 1.448 local terms energy: -162.838041 where: bonds (distance) C4'-P energy: -39.893 bonds (distance) P-C4' energy: -15.417 flat angles C4'-P-C4' energy: -36.139 flat angles P-C4'-P energy: -27.179 tors. eta vs tors. theta energy: -44.209 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 179 Temperature: 1.050000 Total energy: -545.864457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.864457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.864457 (E_RNA) where: Base-Base interactions energy: -386.751 where: short stacking energy: -140.882 Base-Backbone interact. energy: 1.424 local terms energy: -160.536990 where: bonds (distance) C4'-P energy: -39.699 bonds (distance) P-C4' energy: -15.392 flat angles C4'-P-C4' energy: -34.705 flat angles P-C4'-P energy: -28.149 tors. eta vs tors. theta energy: -42.591 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 179 Temperature: 1.100000 Total energy: -549.168564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.168564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.168564 (E_RNA) where: Base-Base interactions energy: -392.001 where: short stacking energy: -144.656 Base-Backbone interact. energy: 1.452 local terms energy: -158.619511 where: bonds (distance) C4'-P energy: -39.397 bonds (distance) P-C4' energy: -14.645 flat angles C4'-P-C4' energy: -35.061 flat angles P-C4'-P energy: -28.965 tors. eta vs tors. theta energy: -40.551 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 179 Temperature: 1.150000 Total energy: -549.702367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.702367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.702367 (E_RNA) where: Base-Base interactions energy: -391.523 where: short stacking energy: -147.922 Base-Backbone interact. energy: 1.427 local terms energy: -159.606759 where: bonds (distance) C4'-P energy: -39.868 bonds (distance) P-C4' energy: -13.828 flat angles C4'-P-C4' energy: -36.012 flat angles P-C4'-P energy: -29.127 tors. eta vs tors. theta energy: -40.772 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 179 Temperature: 1.200000 Total energy: -546.937510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.937510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.937510 (E_RNA) where: Base-Base interactions energy: -386.270 where: short stacking energy: -151.859 Base-Backbone interact. energy: 1.365 local terms energy: -162.032652 where: bonds (distance) C4'-P energy: -38.411 bonds (distance) P-C4' energy: -15.392 flat angles C4'-P-C4' energy: -34.552 flat angles P-C4'-P energy: -28.823 tors. eta vs tors. theta energy: -44.855 Dist. restrs. and SS energy: 0.000 (S_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: 179 Temperature: 1.250000 Total energy: -545.318434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.318434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.318434 (E_RNA) where: Base-Base interactions energy: -389.471 where: short stacking energy: -148.045 Base-Backbone interact. energy: 1.438 local terms energy: -157.286020 where: bonds (distance) C4'-P energy: -39.459 bonds (distance) P-C4' energy: -14.877 flat angles C4'-P-C4' energy: -34.949 flat angles P-C4'-P energy: -28.104 tors. eta vs tors. theta energy: -39.898 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 179 Temperature: 1.300000 Total energy: -537.424598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.424598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.424598 (E_RNA) where: Base-Base interactions energy: -388.885 where: short stacking energy: -145.304 Base-Backbone interact. energy: 1.417 local terms energy: -149.956719 where: bonds (distance) C4'-P energy: -35.476 bonds (distance) P-C4' energy: -14.402 flat angles C4'-P-C4' energy: -33.416 flat angles P-C4'-P energy: -28.528 tors. eta vs tors. theta energy: -38.135 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 179 Temperature: 1.350000 Total energy: -546.680344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.680344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.680344 (E_RNA) where: Base-Base interactions energy: -391.996 where: short stacking energy: -148.044 Base-Backbone interact. energy: 1.454 local terms energy: -156.138450 where: bonds (distance) C4'-P energy: -39.041 bonds (distance) P-C4' energy: -12.881 flat angles C4'-P-C4' energy: -34.083 flat angles P-C4'-P energy: -29.515 tors. eta vs tors. theta energy: -40.619 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 180 Temperature: 0.900000 Total energy: -566.352102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.352102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.352102 (E_RNA) where: Base-Base interactions energy: -406.041 where: short stacking energy: -149.970 Base-Backbone interact. energy: 1.394 local terms energy: -161.705339 where: bonds (distance) C4'-P energy: -39.015 bonds (distance) P-C4' energy: -14.963 flat angles C4'-P-C4' energy: -35.829 flat angles P-C4'-P energy: -29.825 tors. eta vs tors. theta energy: -42.073 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 180 Temperature: 0.950000 Total energy: -556.974097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.974097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.974097 (E_RNA) where: Base-Base interactions energy: -397.092 where: short stacking energy: -157.375 Base-Backbone interact. energy: 1.456 local terms energy: -161.338464 where: bonds (distance) C4'-P energy: -39.289 bonds (distance) P-C4' energy: -14.473 flat angles C4'-P-C4' energy: -35.779 flat angles P-C4'-P energy: -26.609 tors. eta vs tors. theta energy: -45.189 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 180 Temperature: 1.000000 Total energy: -554.707800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.707800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.707800 (E_RNA) where: Base-Base interactions energy: -391.962 where: short stacking energy: -156.010 Base-Backbone interact. energy: 0.935 local terms energy: -163.680257 where: bonds (distance) C4'-P energy: -37.210 bonds (distance) P-C4' energy: -14.737 flat angles C4'-P-C4' energy: -36.592 flat angles P-C4'-P energy: -29.856 tors. eta vs tors. theta energy: -45.284 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 180 Temperature: 1.050000 Total energy: -546.885945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.885945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.885945 (E_RNA) where: Base-Base interactions energy: -391.051 where: short stacking energy: -146.611 Base-Backbone interact. energy: 1.433 local terms energy: -157.267894 where: bonds (distance) C4'-P energy: -39.475 bonds (distance) P-C4' energy: -14.476 flat angles C4'-P-C4' energy: -36.044 flat angles P-C4'-P energy: -26.210 tors. eta vs tors. theta energy: -41.062 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 180 Temperature: 1.100000 Total energy: -541.997513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.997513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.997513 (E_RNA) where: Base-Base interactions energy: -383.794 where: short stacking energy: -147.676 Base-Backbone interact. energy: 1.419 local terms energy: -159.622417 where: bonds (distance) C4'-P energy: -39.289 bonds (distance) P-C4' energy: -15.650 flat angles C4'-P-C4' energy: -33.819 flat angles P-C4'-P energy: -27.163 tors. eta vs tors. theta energy: -43.702 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 180 Temperature: 1.150000 Total energy: -548.604611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.604611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.604611 (E_RNA) where: Base-Base interactions energy: -391.966 where: short stacking energy: -151.906 Base-Backbone interact. energy: 1.443 local terms energy: -158.081880 where: bonds (distance) C4'-P energy: -39.599 bonds (distance) P-C4' energy: -15.160 flat angles C4'-P-C4' energy: -34.727 flat angles P-C4'-P energy: -26.098 tors. eta vs tors. theta energy: -42.499 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 180 Temperature: 1.200000 Total energy: -548.889781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.889781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.889781 (E_RNA) where: Base-Base interactions energy: -392.038 where: short stacking energy: -153.617 Base-Backbone interact. energy: 1.438 local terms energy: -158.289645 where: bonds (distance) C4'-P energy: -37.158 bonds (distance) P-C4' energy: -14.473 flat angles C4'-P-C4' energy: -36.172 flat angles P-C4'-P energy: -27.333 tors. eta vs tors. theta energy: -43.154 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 180 Temperature: 1.250000 Total energy: -549.309012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.309012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.309012 (E_RNA) where: Base-Base interactions energy: -389.891 where: short stacking energy: -153.938 Base-Backbone interact. energy: 1.528 local terms energy: -160.945652 where: bonds (distance) C4'-P energy: -36.867 bonds (distance) P-C4' energy: -14.635 flat angles C4'-P-C4' energy: -36.853 flat angles P-C4'-P energy: -27.786 tors. eta vs tors. theta energy: -44.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 180 Temperature: 1.300000 Total energy: -546.639191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.639191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.639191 (E_RNA) where: Base-Base interactions energy: -388.777 where: short stacking energy: -150.988 Base-Backbone interact. energy: 0.863 local terms energy: -158.725408 where: bonds (distance) C4'-P energy: -39.131 bonds (distance) P-C4' energy: -15.188 flat angles C4'-P-C4' energy: -34.247 flat angles P-C4'-P energy: -27.207 tors. eta vs tors. theta energy: -42.953 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 180 Temperature: 1.350000 Total energy: -544.708846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.708846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.708846 (E_RNA) where: Base-Base interactions energy: -386.261 where: short stacking energy: -148.917 Base-Backbone interact. energy: 2.899 local terms energy: -161.347547 where: bonds (distance) C4'-P energy: -39.521 bonds (distance) P-C4' energy: -15.424 flat angles C4'-P-C4' energy: -35.325 flat angles P-C4'-P energy: -28.234 tors. eta vs tors. theta energy: -42.844 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 181 Temperature: 0.900000 Total energy: -571.097866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.097866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.097866 (E_RNA) where: Base-Base interactions energy: -413.989 where: short stacking energy: -151.974 Base-Backbone interact. energy: 2.132 local terms energy: -159.241552 where: bonds (distance) C4'-P energy: -39.699 bonds (distance) P-C4' energy: -14.498 flat angles C4'-P-C4' energy: -33.651 flat angles P-C4'-P energy: -29.608 tors. eta vs tors. theta energy: -41.786 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 181 Temperature: 0.950000 Total energy: -557.380072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.380072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.380072 (E_RNA) where: Base-Base interactions energy: -395.962 where: short stacking energy: -158.055 Base-Backbone interact. energy: 1.388 local terms energy: -162.805372 where: bonds (distance) C4'-P energy: -39.876 bonds (distance) P-C4' energy: -14.871 flat angles C4'-P-C4' energy: -35.173 flat angles P-C4'-P energy: -28.116 tors. eta vs tors. theta energy: -44.769 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 181 Temperature: 1.000000 Total energy: -554.547897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.547897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.547897 (E_RNA) where: Base-Base interactions energy: -391.302 where: short stacking energy: -157.109 Base-Backbone interact. energy: 1.436 local terms energy: -164.682399 where: bonds (distance) C4'-P energy: -38.225 bonds (distance) P-C4' energy: -15.389 flat angles C4'-P-C4' energy: -36.387 flat angles P-C4'-P energy: -28.085 tors. eta vs tors. theta energy: -46.596 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 181 Temperature: 1.050000 Total energy: -552.403888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.403888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.403888 (E_RNA) where: Base-Base interactions energy: -392.496 where: short stacking energy: -152.843 Base-Backbone interact. energy: 1.452 local terms energy: -161.359279 where: bonds (distance) C4'-P energy: -39.760 bonds (distance) P-C4' energy: -14.343 flat angles C4'-P-C4' energy: -36.328 flat angles P-C4'-P energy: -27.092 tors. eta vs tors. theta energy: -43.836 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 181 Temperature: 1.100000 Total energy: -553.499581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.499581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.499581 (E_RNA) where: Base-Base interactions energy: -393.363 where: short stacking energy: -151.535 Base-Backbone interact. energy: 1.439 local terms energy: -161.576070 where: bonds (distance) C4'-P energy: -39.413 bonds (distance) P-C4' energy: -14.215 flat angles C4'-P-C4' energy: -34.724 flat angles P-C4'-P energy: -29.286 tors. eta vs tors. theta energy: -43.938 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 181 Temperature: 1.150000 Total energy: -545.606205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.606205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.606205 (E_RNA) where: Base-Base interactions energy: -386.341 where: short stacking energy: -148.825 Base-Backbone interact. energy: 2.180 local terms energy: -161.445062 where: bonds (distance) C4'-P energy: -39.165 bonds (distance) P-C4' energy: -15.417 flat angles C4'-P-C4' energy: -35.054 flat angles P-C4'-P energy: -29.340 tors. eta vs tors. theta energy: -42.469 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 181 Temperature: 1.200000 Total energy: -556.048566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.048566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.048566 (E_RNA) where: Base-Base interactions energy: -399.359 where: short stacking energy: -146.408 Base-Backbone interact. energy: 0.847 local terms energy: -157.536194 where: bonds (distance) C4'-P energy: -38.286 bonds (distance) P-C4' energy: -14.709 flat angles C4'-P-C4' energy: -36.552 flat angles P-C4'-P energy: -28.297 tors. eta vs tors. theta energy: -39.693 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. 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: -543.419712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.419712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.419712 (E_RNA) where: Base-Base interactions energy: -389.415 where: short stacking energy: -147.571 Base-Backbone interact. energy: 1.352 local terms energy: -155.356177 where: bonds (distance) C4'-P energy: -39.984 bonds (distance) P-C4' energy: -14.730 flat angles C4'-P-C4' energy: -32.758 flat angles P-C4'-P energy: -26.306 tors. eta vs tors. theta energy: -41.578 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 181 Temperature: 1.300000 Total energy: -544.982522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.982522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.982522 (E_RNA) where: Base-Base interactions energy: -391.170 where: short stacking energy: -143.608 Base-Backbone interact. energy: 1.259 local terms energy: -155.071256 where: bonds (distance) C4'-P energy: -36.495 bonds (distance) P-C4' energy: -15.163 flat angles C4'-P-C4' energy: -35.847 flat angles P-C4'-P energy: -28.613 tors. eta vs tors. theta energy: -38.954 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 181 Temperature: 1.350000 Total energy: -538.545449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.545449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.545449 (E_RNA) where: Base-Base interactions energy: -382.491 where: short stacking energy: -143.750 Base-Backbone interact. energy: 2.005 local terms energy: -158.059047 where: bonds (distance) C4'-P energy: -39.467 bonds (distance) P-C4' energy: -15.650 flat angles C4'-P-C4' energy: -35.135 flat angles P-C4'-P energy: -27.754 tors. eta vs tors. theta energy: -40.052 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 182 Temperature: 0.900000 Total energy: -562.210071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.210071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.210071 (E_RNA) where: Base-Base interactions energy: -400.399 where: short stacking energy: -155.184 Base-Backbone interact. energy: 0.377 local terms energy: -162.188813 where: bonds (distance) C4'-P energy: -39.769 bonds (distance) P-C4' energy: -14.927 flat angles C4'-P-C4' energy: -35.249 flat angles P-C4'-P energy: -28.873 tors. eta vs tors. theta energy: -43.371 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 182 Temperature: 0.950000 Total energy: -568.244625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.244625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.244625 (E_RNA) where: Base-Base interactions energy: -411.698 where: short stacking energy: -149.908 Base-Backbone interact. energy: 2.481 local terms energy: -159.026821 where: bonds (distance) C4'-P energy: -39.289 bonds (distance) P-C4' energy: -14.967 flat angles C4'-P-C4' energy: -34.985 flat angles P-C4'-P energy: -27.609 tors. eta vs tors. theta energy: -42.177 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 182 Temperature: 1.000000 Total energy: -547.959090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.959090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.959090 (E_RNA) where: Base-Base interactions energy: -394.540 where: short stacking energy: -144.883 Base-Backbone interact. energy: 1.453 local terms energy: -154.871492 where: bonds (distance) C4'-P energy: -38.490 bonds (distance) P-C4' energy: -14.110 flat angles C4'-P-C4' energy: -36.017 flat angles P-C4'-P energy: -27.382 tors. eta vs tors. theta energy: -38.872 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 182 Temperature: 1.050000 Total energy: -552.898470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.898470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.898470 (E_RNA) where: Base-Base interactions energy: -390.455 where: short stacking energy: -154.097 Base-Backbone interact. energy: 1.452 local terms energy: -163.895267 where: bonds (distance) C4'-P energy: -38.096 bonds (distance) P-C4' energy: -15.181 flat angles C4'-P-C4' energy: -35.969 flat angles P-C4'-P energy: -29.093 tors. eta vs tors. theta energy: -45.557 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 182 Temperature: 1.100000 Total energy: -549.478825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.478825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.478825 (E_RNA) where: Base-Base interactions energy: -390.282 where: short stacking energy: -151.036 Base-Backbone interact. energy: 1.426 local terms energy: -160.622856 where: bonds (distance) C4'-P energy: -39.690 bonds (distance) P-C4' energy: -14.117 flat angles C4'-P-C4' energy: -36.533 flat angles P-C4'-P energy: -27.517 tors. eta vs tors. theta energy: -42.765 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 182 Temperature: 1.150000 Total energy: -543.926219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.926219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.926219 (E_RNA) where: Base-Base interactions energy: -391.433 where: short stacking energy: -146.956 Base-Backbone interact. energy: 3.462 local terms energy: -155.955112 where: bonds (distance) C4'-P energy: -38.126 bonds (distance) P-C4' energy: -14.666 flat angles C4'-P-C4' energy: -33.802 flat angles P-C4'-P energy: -27.455 tors. eta vs tors. theta energy: -41.907 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 182 Temperature: 1.200000 Total energy: -547.492944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.492944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.492944 (E_RNA) where: Base-Base interactions energy: -388.610 where: short stacking energy: -151.352 Base-Backbone interact. energy: 1.444 local terms energy: -160.327758 where: bonds (distance) C4'-P energy: -39.992 bonds (distance) P-C4' energy: -13.884 flat angles C4'-P-C4' energy: -35.037 flat angles P-C4'-P energy: -27.397 tors. eta vs tors. theta energy: -44.018 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 182 Temperature: 1.250000 Total energy: -546.664554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.664554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.664554 (E_RNA) where: Base-Base interactions energy: -388.198 where: short stacking energy: -148.048 Base-Backbone interact. energy: 1.489 local terms energy: -159.955246 where: bonds (distance) C4'-P energy: -39.359 bonds (distance) P-C4' energy: -14.405 flat angles C4'-P-C4' energy: -35.853 flat angles P-C4'-P energy: -27.377 tors. eta vs tors. theta energy: -42.961 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 182 Temperature: 1.300000 Total energy: -547.293292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.293292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.293292 (E_RNA) where: Base-Base interactions energy: -389.946 where: short stacking energy: -149.279 Base-Backbone interact. energy: 1.992 local terms energy: -159.338590 where: bonds (distance) C4'-P energy: -38.907 bonds (distance) P-C4' energy: -14.973 flat angles C4'-P-C4' energy: -35.746 flat angles P-C4'-P energy: -26.404 tors. eta vs tors. theta energy: -43.308 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 182 Temperature: 1.350000 Total energy: -546.974649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.974649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.974649 (E_RNA) where: Base-Base interactions energy: -391.048 where: short stacking energy: -149.466 Base-Backbone interact. energy: 1.397 local terms energy: -157.323527 where: bonds (distance) C4'-P energy: -37.769 bonds (distance) P-C4' energy: -14.473 flat angles C4'-P-C4' energy: -35.673 flat angles P-C4'-P energy: -26.245 tors. eta vs tors. theta energy: -43.165 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 183 Temperature: 0.900000 Total energy: -561.054888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.054888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.054888 (E_RNA) where: Base-Base interactions energy: -401.384 where: short stacking energy: -155.326 Base-Backbone interact. energy: 1.452 local terms energy: -161.123310 where: bonds (distance) C4'-P energy: -39.583 bonds (distance) P-C4' energy: -15.160 flat angles C4'-P-C4' energy: -34.964 flat angles P-C4'-P energy: -28.350 tors. eta vs tors. theta energy: -43.067 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 183 Temperature: 0.950000 Total energy: -557.398623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.398623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.398623 (E_RNA) where: Base-Base interactions energy: -396.949 where: short stacking energy: -157.753 Base-Backbone interact. energy: 2.739 local terms energy: -163.189079 where: bonds (distance) C4'-P energy: -39.760 bonds (distance) P-C4' energy: -14.712 flat angles C4'-P-C4' energy: -36.008 flat angles P-C4'-P energy: -28.703 tors. eta vs tors. theta energy: -44.005 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 183 Temperature: 1.000000 Total energy: -566.797123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.797123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.797123 (E_RNA) where: Base-Base interactions energy: -412.946 where: short stacking energy: -149.827 Base-Backbone interact. energy: 2.027 local terms energy: -155.877711 where: bonds (distance) C4'-P energy: -37.595 bonds (distance) P-C4' energy: -14.967 flat angles C4'-P-C4' energy: -33.954 flat angles P-C4'-P energy: -28.538 tors. eta vs tors. theta energy: -40.824 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 183 Temperature: 1.050000 Total energy: -557.567390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.567390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.567390 (E_RNA) where: Base-Base interactions energy: -397.512 where: short stacking energy: -154.239 Base-Backbone interact. energy: 1.051 local terms energy: -161.106181 where: bonds (distance) C4'-P energy: -36.883 bonds (distance) P-C4' energy: -15.188 flat angles C4'-P-C4' energy: -36.565 flat angles P-C4'-P energy: -29.595 tors. eta vs tors. theta energy: -42.876 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 183 Temperature: 1.100000 Total energy: -554.345132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.345132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.345132 (E_RNA) where: Base-Base interactions energy: -394.095 where: short stacking energy: -151.850 Base-Backbone interact. energy: 1.443 local terms energy: -161.692377 where: bonds (distance) C4'-P energy: -39.777 bonds (distance) P-C4' energy: -14.353 flat angles C4'-P-C4' energy: -34.917 flat angles P-C4'-P energy: -29.436 tors. eta vs tors. theta energy: -43.209 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 183 Temperature: 1.150000 Total energy: -550.104745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.104745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.104745 (E_RNA) where: Base-Base interactions energy: -393.845 where: short stacking energy: -150.430 Base-Backbone interact. energy: 1.456 local terms energy: -157.715820 where: bonds (distance) C4'-P energy: -39.583 bonds (distance) P-C4' energy: -13.706 flat angles C4'-P-C4' energy: -34.631 flat angles P-C4'-P energy: -26.446 tors. eta vs tors. theta energy: -43.350 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 183 Temperature: 1.200000 Total energy: -552.479218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.479218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.479218 (E_RNA) where: Base-Base interactions energy: -393.575 where: short stacking energy: -149.775 Base-Backbone interact. energy: 1.454 local terms energy: -160.357821 where: bonds (distance) C4'-P energy: -39.413 bonds (distance) P-C4' energy: -15.650 flat angles C4'-P-C4' energy: -36.498 flat angles P-C4'-P energy: -26.941 tors. eta vs tors. theta energy: -41.855 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 183 Temperature: 1.250000 Total energy: -551.707760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.707760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.707760 (E_RNA) where: Base-Base interactions energy: -393.349 where: short stacking energy: -154.315 Base-Backbone interact. energy: 1.453 local terms energy: -159.811126 where: bonds (distance) C4'-P energy: -38.212 bonds (distance) P-C4' energy: -14.265 flat angles C4'-P-C4' energy: -34.973 flat angles P-C4'-P energy: -27.754 tors. eta vs tors. theta energy: -44.607 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 183 Temperature: 1.300000 Total energy: -547.191982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.191982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.191982 (E_RNA) where: Base-Base interactions energy: -391.292 where: short stacking energy: -153.873 Base-Backbone interact. energy: 1.457 local terms energy: -157.357354 where: bonds (distance) C4'-P energy: -39.040 bonds (distance) P-C4' energy: -14.923 flat angles C4'-P-C4' energy: -33.505 flat angles P-C4'-P energy: -25.882 tors. eta vs tors. theta energy: -44.007 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 183 Temperature: 1.350000 Total energy: -537.573531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.573531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.573531 (E_RNA) where: Base-Base interactions energy: -384.083 where: short stacking energy: -145.885 Base-Backbone interact. energy: 1.434 local terms energy: -154.924233 where: bonds (distance) C4'-P energy: -38.402 bonds (distance) P-C4' energy: -14.188 flat angles C4'-P-C4' energy: -35.663 flat angles P-C4'-P energy: -27.836 tors. eta vs tors. theta energy: -38.835 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 184 Temperature: 0.900000 Total energy: -554.967241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.967241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.967241 (E_RNA) where: Base-Base interactions energy: -393.993 where: short stacking energy: -155.072 Base-Backbone interact. energy: 1.420 local terms energy: -162.394048 where: bonds (distance) C4'-P energy: -39.413 bonds (distance) P-C4' energy: -15.421 flat angles C4'-P-C4' energy: -36.308 flat angles P-C4'-P energy: -26.408 tors. eta vs tors. theta energy: -44.845 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 184 Temperature: 0.950000 Total energy: -553.379405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.379405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.379405 (E_RNA) where: Base-Base interactions energy: -392.821 where: short stacking energy: -153.562 Base-Backbone interact. energy: -0.141 local terms energy: -160.417394 where: bonds (distance) C4'-P energy: -37.823 bonds (distance) P-C4' energy: -15.417 flat angles C4'-P-C4' energy: -36.380 flat angles P-C4'-P energy: -28.267 tors. eta vs tors. theta energy: -42.531 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 184 Temperature: 1.000000 Total energy: -553.875250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.875250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.875250 (E_RNA) where: Base-Base interactions energy: -392.638 where: short stacking energy: -149.277 Base-Backbone interact. energy: 0.847 local terms energy: -162.084078 where: bonds (distance) C4'-P energy: -39.901 bonds (distance) P-C4' energy: -14.730 flat angles C4'-P-C4' energy: -36.691 flat angles P-C4'-P energy: -27.922 tors. eta vs tors. theta energy: -42.840 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 184 Temperature: 1.050000 Total energy: -555.736311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.736311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.736311 (E_RNA) where: Base-Base interactions energy: -398.250 where: short stacking energy: -151.671 Base-Backbone interact. energy: 1.440 local terms energy: -158.926310 where: bonds (distance) C4'-P energy: -39.219 bonds (distance) P-C4' energy: -14.709 flat angles C4'-P-C4' energy: -35.802 flat angles P-C4'-P energy: -25.882 tors. eta vs tors. theta energy: -43.315 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 184 Temperature: 1.100000 Total energy: -553.704780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.704780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.704780 (E_RNA) where: Base-Base interactions energy: -396.736 where: short stacking energy: -150.183 Base-Backbone interact. energy: 1.454 local terms energy: -158.422710 where: bonds (distance) C4'-P energy: -35.757 bonds (distance) P-C4' energy: -15.156 flat angles C4'-P-C4' energy: -35.800 flat angles P-C4'-P energy: -28.961 tors. eta vs tors. theta energy: -42.748 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 184 Temperature: 1.150000 Total energy: -542.574234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.574234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.574234 (E_RNA) where: Base-Base interactions energy: -386.890 where: short stacking energy: -146.850 Base-Backbone interact. energy: 1.429 local terms energy: -157.113367 where: bonds (distance) C4'-P energy: -39.876 bonds (distance) P-C4' energy: -15.421 flat angles C4'-P-C4' energy: -33.361 flat angles P-C4'-P energy: -27.853 tors. eta vs tors. theta energy: -40.602 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 184 Temperature: 1.200000 Total energy: -551.045827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.045827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.045827 (E_RNA) where: Base-Base interactions energy: -389.751 where: short stacking energy: -147.587 Base-Backbone interact. energy: 1.248 local terms energy: -162.542255 where: bonds (distance) C4'-P energy: -38.543 bonds (distance) P-C4' energy: -15.414 flat angles C4'-P-C4' energy: -36.154 flat angles P-C4'-P energy: -28.467 tors. eta vs tors. theta energy: -43.964 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. 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: -544.385506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.385506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.385506 (E_RNA) where: Base-Base interactions energy: -387.796 where: short stacking energy: -146.787 Base-Backbone interact. energy: 1.389 local terms energy: -157.978537 where: bonds (distance) C4'-P energy: -39.057 bonds (distance) P-C4' energy: -13.144 flat angles C4'-P-C4' energy: -35.708 flat angles P-C4'-P energy: -28.672 tors. eta vs tors. theta energy: -41.397 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 184 Temperature: 1.300000 Total energy: -533.861328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.861328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.861328 (E_RNA) where: Base-Base interactions energy: -385.539 where: short stacking energy: -145.614 Base-Backbone interact. energy: 1.442 local terms energy: -149.764057 where: bonds (distance) C4'-P energy: -39.351 bonds (distance) P-C4' energy: -13.713 flat angles C4'-P-C4' energy: -31.857 flat angles P-C4'-P energy: -24.980 tors. eta vs tors. theta energy: -39.863 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 184 Temperature: 1.350000 Total energy: -546.066461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.066461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.066461 (E_RNA) where: Base-Base interactions energy: -389.536 where: short stacking energy: -153.924 Base-Backbone interact. energy: 1.450 local terms energy: -157.980367 where: bonds (distance) C4'-P energy: -39.591 bonds (distance) P-C4' energy: -13.043 flat angles C4'-P-C4' energy: -33.903 flat angles P-C4'-P energy: -28.075 tors. eta vs tors. theta energy: -43.369 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 185 Temperature: 0.900000 Total energy: -550.783225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.783225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.783225 (E_RNA) where: Base-Base interactions energy: -394.756 where: short stacking energy: -150.443 Base-Backbone interact. energy: 1.683 local terms energy: -157.710146 where: bonds (distance) C4'-P energy: -38.809 bonds (distance) P-C4' energy: -13.881 flat angles C4'-P-C4' energy: -33.545 flat angles P-C4'-P energy: -27.942 tors. eta vs tors. theta energy: -43.533 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 185 Temperature: 0.950000 Total energy: -562.366646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.366646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.366646 (E_RNA) where: Base-Base interactions energy: -399.338 where: short stacking energy: -154.037 Base-Backbone interact. energy: 1.059 local terms energy: -164.087354 where: bonds (distance) C4'-P energy: -39.574 bonds (distance) P-C4' energy: -15.421 flat angles C4'-P-C4' energy: -36.720 flat angles P-C4'-P energy: -29.210 tors. eta vs tors. theta energy: -43.161 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 185 Temperature: 1.000000 Total energy: -556.607661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.607661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.607661 (E_RNA) where: Base-Base interactions energy: -396.181 where: short stacking energy: -156.580 Base-Backbone interact. energy: 1.359 local terms energy: -161.785299 where: bonds (distance) C4'-P energy: -38.010 bonds (distance) P-C4' energy: -14.927 flat angles C4'-P-C4' energy: -34.935 flat angles P-C4'-P energy: -28.783 tors. eta vs tors. theta energy: -45.131 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 185 Temperature: 1.050000 Total energy: -556.970316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.970316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.970316 (E_RNA) where: Base-Base interactions energy: -397.771 where: short stacking energy: -153.608 Base-Backbone interact. energy: 1.091 local terms energy: -160.290710 where: bonds (distance) C4'-P energy: -39.351 bonds (distance) P-C4' energy: -13.663 flat angles C4'-P-C4' energy: -35.553 flat angles P-C4'-P energy: -26.954 tors. eta vs tors. theta energy: -44.769 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 185 Temperature: 1.100000 Total energy: -552.607803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.607803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.607803 (E_RNA) where: Base-Base interactions energy: -389.827 where: short stacking energy: -152.110 Base-Backbone interact. energy: 1.302 local terms energy: -164.082513 where: bonds (distance) C4'-P energy: -39.752 bonds (distance) P-C4' energy: -15.421 flat angles C4'-P-C4' energy: -34.609 flat angles P-C4'-P energy: -28.434 tors. eta vs tors. theta energy: -45.866 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 185 Temperature: 1.150000 Total energy: -545.277291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.277291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.277291 (E_RNA) where: Base-Base interactions energy: -391.420 where: short stacking energy: -148.216 Base-Backbone interact. energy: 1.874 local terms energy: -155.731946 where: bonds (distance) C4'-P energy: -38.374 bonds (distance) P-C4' energy: -14.734 flat angles C4'-P-C4' energy: -35.876 flat angles P-C4'-P energy: -25.271 tors. eta vs tors. theta energy: -41.477 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 185 Temperature: 1.200000 Total energy: -542.018462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.018462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.018462 (E_RNA) where: Base-Base interactions energy: -384.788 where: short stacking energy: -146.721 Base-Backbone interact. energy: 1.449 local terms energy: -158.679454 where: bonds (distance) C4'-P energy: -39.413 bonds (distance) P-C4' energy: -14.451 flat angles C4'-P-C4' energy: -36.099 flat angles P-C4'-P energy: -27.229 tors. eta vs tors. theta energy: -41.487 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 185 Temperature: 1.250000 Total energy: -548.316673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.316673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.316673 (E_RNA) where: Base-Base interactions energy: -391.093 where: short stacking energy: -151.695 Base-Backbone interact. energy: 1.019 local terms energy: -158.242898 where: bonds (distance) C4'-P energy: -36.228 bonds (distance) P-C4' energy: -14.970 flat angles C4'-P-C4' energy: -35.247 flat angles P-C4'-P energy: -28.207 tors. eta vs tors. theta energy: -43.590 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 185 Temperature: 1.300000 Total energy: -548.712654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.712654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.712654 (E_RNA) where: Base-Base interactions energy: -389.654 where: short stacking energy: -151.752 Base-Backbone interact. energy: 0.790 local terms energy: -159.848572 where: bonds (distance) C4'-P energy: -39.690 bonds (distance) P-C4' energy: -13.508 flat angles C4'-P-C4' energy: -34.048 flat angles P-C4'-P energy: -29.546 tors. eta vs tors. theta energy: -43.057 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 185 Temperature: 1.350000 Total energy: -538.215205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.215205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.215205 (E_RNA) where: Base-Base interactions energy: -384.395 where: short stacking energy: -148.016 Base-Backbone interact. energy: 2.522 local terms energy: -156.341742 where: bonds (distance) C4'-P energy: -39.173 bonds (distance) P-C4' energy: -13.663 flat angles C4'-P-C4' energy: -34.952 flat angles P-C4'-P energy: -25.574 tors. eta vs tors. theta energy: -42.980 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 186 Temperature: 0.900000 Total energy: -562.792238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.792238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.792238 (E_RNA) where: Base-Base interactions energy: -399.801 where: short stacking energy: -155.244 Base-Backbone interact. energy: 0.631 local terms energy: -163.622446 where: bonds (distance) C4'-P energy: -39.876 bonds (distance) P-C4' energy: -15.424 flat angles C4'-P-C4' energy: -35.271 flat angles P-C4'-P energy: -29.256 tors. eta vs tors. theta energy: -43.795 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 186 Temperature: 0.950000 Total energy: -561.183899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.183899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.183899 (E_RNA) where: Base-Base interactions energy: -399.245 where: short stacking energy: -152.907 Base-Backbone interact. energy: -0.780 local terms energy: -161.159598 where: bonds (distance) C4'-P energy: -39.690 bonds (distance) P-C4' energy: -15.653 flat angles C4'-P-C4' energy: -34.569 flat angles P-C4'-P energy: -27.545 tors. eta vs tors. theta energy: -43.701 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 186 Temperature: 1.000000 Total energy: -556.515278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.515278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.515278 (E_RNA) where: Base-Base interactions energy: -395.021 where: short stacking energy: -156.381 Base-Backbone interact. energy: 1.411 local terms energy: -162.905551 where: bonds (distance) C4'-P energy: -39.281 bonds (distance) P-C4' energy: -14.352 flat angles C4'-P-C4' energy: -36.075 flat angles P-C4'-P energy: -27.863 tors. eta vs tors. theta energy: -45.334 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 186 Temperature: 1.050000 Total energy: -547.027729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.027729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.027729 (E_RNA) where: Base-Base interactions energy: -384.128 where: short stacking energy: -147.755 Base-Backbone interact. energy: 1.282 local terms energy: -164.181503 where: bonds (distance) C4'-P energy: -39.376 bonds (distance) P-C4' energy: -14.352 flat angles C4'-P-C4' energy: -36.170 flat angles P-C4'-P energy: -29.172 tors. eta vs tors. theta energy: -45.111 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 186 Temperature: 1.100000 Total energy: -544.464987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.464987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.464987 (E_RNA) where: Base-Base interactions energy: -387.962 where: short stacking energy: -151.150 Base-Backbone interact. energy: 1.331 local terms energy: -157.833835 where: bonds (distance) C4'-P energy: -38.374 bonds (distance) P-C4' energy: -14.498 flat angles C4'-P-C4' energy: -36.696 flat angles P-C4'-P energy: -28.316 tors. eta vs tors. theta energy: -39.951 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 186 Temperature: 1.150000 Total energy: -551.769721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.769721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.769721 (E_RNA) where: Base-Base interactions energy: -394.539 where: short stacking energy: -155.425 Base-Backbone interact. energy: 0.818 local terms energy: -158.049106 where: bonds (distance) C4'-P energy: -38.808 bonds (distance) P-C4' energy: -12.479 flat angles C4'-P-C4' energy: -33.158 flat angles P-C4'-P energy: -27.032 tors. eta vs tors. theta energy: -46.572 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 186 Temperature: 1.200000 Total energy: -534.998299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.998299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.998299 (E_RNA) where: Base-Base interactions energy: -384.863 where: short stacking energy: -149.575 Base-Backbone interact. energy: 1.252 local terms energy: -151.387517 where: bonds (distance) C4'-P energy: -36.664 bonds (distance) P-C4' energy: -14.025 flat angles C4'-P-C4' energy: -32.273 flat angles P-C4'-P energy: -28.480 tors. eta vs tors. theta energy: -39.945 Dist. restrs. and SS energy: 0.000 (S_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: 186 Temperature: 1.250000 Total energy: -545.256067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.256067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.256067 (E_RNA) where: Base-Base interactions energy: -387.069 where: short stacking energy: -154.148 Base-Backbone interact. energy: 1.453 local terms energy: -159.640177 where: bonds (distance) C4'-P energy: -38.560 bonds (distance) P-C4' energy: -15.156 flat angles C4'-P-C4' energy: -35.035 flat angles P-C4'-P energy: -28.340 tors. eta vs tors. theta energy: -42.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 186 Temperature: 1.300000 Total energy: -538.712990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.712990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.712990 (E_RNA) where: Base-Base interactions energy: -384.826 where: short stacking energy: -145.441 Base-Backbone interact. energy: 1.423 local terms energy: -155.310070 where: bonds (distance) C4'-P energy: -39.769 bonds (distance) P-C4' energy: -10.616 flat angles C4'-P-C4' energy: -35.672 flat angles P-C4'-P energy: -27.140 tors. eta vs tors. theta energy: -42.113 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 186 Temperature: 1.350000 Total energy: -537.699547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.699547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.699547 (E_RNA) where: Base-Base interactions energy: -386.659 where: short stacking energy: -149.868 Base-Backbone interact. energy: 1.457 local terms energy: -152.497477 where: bonds (distance) C4'-P energy: -37.737 bonds (distance) P-C4' energy: -12.782 flat angles C4'-P-C4' energy: -31.395 flat angles P-C4'-P energy: -27.530 tors. eta vs tors. theta energy: -43.054 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 187 Temperature: 0.900000 Total energy: -561.389609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.389609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.389609 (E_RNA) where: Base-Base interactions energy: -402.359 where: short stacking energy: -155.881 Base-Backbone interact. energy: 1.433 local terms energy: -160.463881 where: bonds (distance) C4'-P energy: -38.783 bonds (distance) P-C4' energy: -15.156 flat angles C4'-P-C4' energy: -35.753 flat angles P-C4'-P energy: -27.550 tors. eta vs tors. theta energy: -43.221 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 187 Temperature: 0.950000 Total energy: -557.504295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.504295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.504295 (E_RNA) where: Base-Base interactions energy: -398.183 where: short stacking energy: -152.622 Base-Backbone interact. energy: 1.047 local terms energy: -160.368435 where: bonds (distance) C4'-P energy: -38.693 bonds (distance) P-C4' energy: -15.653 flat angles C4'-P-C4' energy: -36.076 flat angles P-C4'-P energy: -28.107 tors. eta vs tors. theta energy: -41.839 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 187 Temperature: 1.000000 Total energy: -551.796568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.796568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.796568 (E_RNA) where: Base-Base interactions energy: -396.012 where: short stacking energy: -147.722 Base-Backbone interact. energy: 1.448 local terms energy: -157.232379 where: bonds (distance) C4'-P energy: -39.599 bonds (distance) P-C4' energy: -13.822 flat angles C4'-P-C4' energy: -36.287 flat angles P-C4'-P energy: -25.612 tors. eta vs tors. theta energy: -41.912 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 187 Temperature: 1.050000 Total energy: -554.371958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.371958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.371958 (E_RNA) where: Base-Base interactions energy: -398.630 where: short stacking energy: -146.611 Base-Backbone interact. energy: 1.423 local terms energy: -157.164302 where: bonds (distance) C4'-P energy: -37.956 bonds (distance) P-C4' energy: -15.660 flat angles C4'-P-C4' energy: -35.798 flat angles P-C4'-P energy: -27.934 tors. eta vs tors. theta energy: -39.816 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 187 Temperature: 1.100000 Total energy: -548.103028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.103028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.103028 (E_RNA) where: Base-Base interactions energy: -393.727 where: short stacking energy: -147.425 Base-Backbone interact. energy: 1.421 local terms energy: -155.796908 where: bonds (distance) C4'-P energy: -38.419 bonds (distance) P-C4' energy: -14.114 flat angles C4'-P-C4' energy: -35.511 flat angles P-C4'-P energy: -25.734 tors. eta vs tors. theta energy: -42.019 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 187 Temperature: 1.150000 Total energy: -553.437476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.437476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.437476 (E_RNA) where: Base-Base interactions energy: -391.701 where: short stacking energy: -151.313 Base-Backbone interact. energy: 1.179 local terms energy: -162.915701 where: bonds (distance) C4'-P energy: -38.134 bonds (distance) P-C4' energy: -15.421 flat angles C4'-P-C4' energy: -35.897 flat angles P-C4'-P energy: -26.819 tors. eta vs tors. theta energy: -46.645 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 187 Temperature: 1.200000 Total energy: -546.457533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.457533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.457533 (E_RNA) where: Base-Base interactions energy: -388.356 where: short stacking energy: -148.221 Base-Backbone interact. energy: 1.410 local terms energy: -159.511261 where: bonds (distance) C4'-P energy: -39.483 bonds (distance) P-C4' energy: -14.408 flat angles C4'-P-C4' energy: -34.753 flat angles P-C4'-P energy: -29.790 tors. eta vs tors. theta energy: -41.077 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 187 Temperature: 1.250000 Total energy: -552.219575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.219575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.219575 (E_RNA) where: Base-Base interactions energy: -392.329 where: short stacking energy: -147.659 Base-Backbone interact. energy: 1.358 local terms energy: -161.248156 where: bonds (distance) C4'-P energy: -39.752 bonds (distance) P-C4' energy: -15.131 flat angles C4'-P-C4' energy: -34.961 flat angles P-C4'-P energy: -29.679 tors. eta vs tors. theta energy: -41.724 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 187 Temperature: 1.300000 Total energy: -550.111720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.111720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.111720 (E_RNA) where: Base-Base interactions energy: -393.277 where: short stacking energy: -145.342 Base-Backbone interact. energy: 1.442 local terms energy: -158.276206 where: bonds (distance) C4'-P energy: -38.747 bonds (distance) P-C4' energy: -15.657 flat angles C4'-P-C4' energy: -35.701 flat angles P-C4'-P energy: -28.067 tors. eta vs tors. theta energy: -40.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 187 Temperature: 1.350000 Total energy: -543.581398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.581398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.581398 (E_RNA) where: Base-Base interactions energy: -388.911 where: short stacking energy: -147.688 Base-Backbone interact. energy: 1.415 local terms energy: -156.085238 where: bonds (distance) C4'-P energy: -39.521 bonds (distance) P-C4' energy: -14.343 flat angles C4'-P-C4' energy: -36.079 flat angles P-C4'-P energy: -25.358 tors. eta vs tors. theta energy: -40.784 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 188 Temperature: 0.900000 Total energy: -560.602799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.602799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.602799 (E_RNA) where: Base-Base interactions energy: -398.676 where: short stacking energy: -154.641 Base-Backbone interact. energy: 0.536 local terms energy: -162.462379 where: bonds (distance) C4'-P energy: -39.111 bonds (distance) P-C4' energy: -14.498 flat angles C4'-P-C4' energy: -36.031 flat angles P-C4'-P energy: -29.083 tors. eta vs tors. theta energy: -43.739 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 188 Temperature: 0.950000 Total energy: -560.172221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.172221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.172221 (E_RNA) where: Base-Base interactions energy: -397.878 where: short stacking energy: -155.116 Base-Backbone interact. energy: 0.037 local terms energy: -162.331420 where: bonds (distance) C4'-P energy: -39.297 bonds (distance) P-C4' energy: -14.501 flat angles C4'-P-C4' energy: -36.005 flat angles P-C4'-P energy: -28.835 tors. eta vs tors. theta energy: -43.693 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 188 Temperature: 1.000000 Total energy: -550.988317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.988317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.988317 (E_RNA) where: Base-Base interactions energy: -394.162 where: short stacking energy: -147.056 Base-Backbone interact. energy: 1.470 local terms energy: -158.297061 where: bonds (distance) C4'-P energy: -39.467 bonds (distance) P-C4' energy: -12.810 flat angles C4'-P-C4' energy: -35.512 flat angles P-C4'-P energy: -27.482 tors. eta vs tors. theta energy: -43.026 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 188 Temperature: 1.050000 Total energy: -552.028860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.028860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.028860 (E_RNA) where: Base-Base interactions energy: -394.439 where: short stacking energy: -153.279 Base-Backbone interact. energy: 1.446 local terms energy: -159.036285 where: bonds (distance) C4'-P energy: -38.408 bonds (distance) P-C4' energy: -15.184 flat angles C4'-P-C4' energy: -35.450 flat angles P-C4'-P energy: -26.998 tors. eta vs tors. theta energy: -42.996 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 188 Temperature: 1.100000 Total energy: -547.089510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.089510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.089510 (E_RNA) where: Base-Base interactions energy: -388.181 where: short stacking energy: -142.175 Base-Backbone interact. energy: 1.377 local terms energy: -160.285910 where: bonds (distance) C4'-P energy: -39.475 bonds (distance) P-C4' energy: -14.669 flat angles C4'-P-C4' energy: -34.785 flat angles P-C4'-P energy: -28.267 tors. eta vs tors. theta energy: -43.089 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 188 Temperature: 1.150000 Total energy: -549.659929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.659929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.659929 (E_RNA) where: Base-Base interactions energy: -393.157 where: short stacking energy: -146.417 Base-Backbone interact. energy: 1.390 local terms energy: -157.893543 where: bonds (distance) C4'-P energy: -39.057 bonds (distance) P-C4' energy: -14.501 flat angles C4'-P-C4' energy: -34.421 flat angles P-C4'-P energy: -27.263 tors. eta vs tors. theta energy: -42.651 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 188 Temperature: 1.200000 Total energy: -555.319518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.319518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.319518 (E_RNA) where: Base-Base interactions energy: -393.258 where: short stacking energy: -156.379 Base-Backbone interact. energy: 1.372 local terms energy: -163.434009 where: bonds (distance) C4'-P energy: -39.885 bonds (distance) P-C4' energy: -15.417 flat angles C4'-P-C4' energy: -36.307 flat angles P-C4'-P energy: -28.039 tors. eta vs tors. theta energy: -43.786 Dist. restrs. and SS energy: 0.000 (S_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: 188 Temperature: 1.250000 Total energy: -545.549949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.549949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.549949 (E_RNA) where: Base-Base interactions energy: -386.867 where: short stacking energy: -150.102 Base-Backbone interact. energy: 1.439 local terms energy: -160.121609 where: bonds (distance) C4'-P energy: -39.015 bonds (distance) P-C4' energy: -15.653 flat angles C4'-P-C4' energy: -36.109 flat angles P-C4'-P energy: -26.419 tors. eta vs tors. theta energy: -42.925 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 188 Temperature: 1.300000 Total energy: -548.180334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.180334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.180334 (E_RNA) where: Base-Base interactions energy: -391.644 where: short stacking energy: -153.592 Base-Backbone interact. energy: 0.575 local terms energy: -157.111514 where: bonds (distance) C4'-P energy: -37.629 bonds (distance) P-C4' energy: -14.875 flat angles C4'-P-C4' energy: -34.556 flat angles P-C4'-P energy: -26.439 tors. eta vs tors. theta energy: -43.613 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 188 Temperature: 1.350000 Total energy: -546.448750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.448750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.448750 (E_RNA) where: Base-Base interactions energy: -388.061 where: short stacking energy: -148.583 Base-Backbone interact. energy: 1.457 local terms energy: -159.844683 where: bonds (distance) C4'-P energy: -39.165 bonds (distance) P-C4' energy: -15.166 flat angles C4'-P-C4' energy: -33.747 flat angles P-C4'-P energy: -28.877 tors. eta vs tors. theta energy: -42.890 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 189 Temperature: 0.900000 Total energy: -562.474128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.474128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.474128 (E_RNA) where: Base-Base interactions energy: -401.930 where: short stacking energy: -153.543 Base-Backbone interact. energy: 1.443 local terms energy: -161.987696 where: bonds (distance) C4'-P energy: -39.574 bonds (distance) P-C4' energy: -14.730 flat angles C4'-P-C4' energy: -36.383 flat angles P-C4'-P energy: -28.775 tors. eta vs tors. theta energy: -42.525 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 189 Temperature: 0.950000 Total energy: -563.176663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.176663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.176663 (E_RNA) where: Base-Base interactions energy: -401.046 where: short stacking energy: -155.278 Base-Backbone interact. energy: 0.468 local terms energy: -162.598294 where: bonds (distance) C4'-P energy: -39.876 bonds (distance) P-C4' energy: -14.283 flat angles C4'-P-C4' energy: -36.319 flat angles P-C4'-P energy: -28.977 tors. eta vs tors. theta energy: -43.143 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 189 Temperature: 1.000000 Total energy: -559.834124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.834124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.834124 (E_RNA) where: Base-Base interactions energy: -401.204 where: short stacking energy: -149.892 Base-Backbone interact. energy: 0.793 local terms energy: -159.423624 where: bonds (distance) C4'-P energy: -37.674 bonds (distance) P-C4' energy: -15.657 flat angles C4'-P-C4' energy: -34.897 flat angles P-C4'-P energy: -28.302 tors. eta vs tors. theta energy: -42.894 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 189 Temperature: 1.050000 Total energy: -551.374186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.374186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.374186 (E_RNA) where: Base-Base interactions energy: -394.350 where: short stacking energy: -149.288 Base-Backbone interact. energy: 1.286 local terms energy: -158.310901 where: bonds (distance) C4'-P energy: -38.916 bonds (distance) P-C4' energy: -14.483 flat angles C4'-P-C4' energy: -35.491 flat angles P-C4'-P energy: -27.125 tors. eta vs tors. theta energy: -42.296 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 189 Temperature: 1.100000 Total energy: -546.203226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.203226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.203226 (E_RNA) where: Base-Base interactions energy: -390.990 where: short stacking energy: -149.692 Base-Backbone interact. energy: 1.452 local terms energy: -156.665727 where: bonds (distance) C4'-P energy: -39.868 bonds (distance) P-C4' energy: -14.948 flat angles C4'-P-C4' energy: -34.311 flat angles P-C4'-P energy: -26.538 tors. eta vs tors. theta energy: -41.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 189 Temperature: 1.150000 Total energy: -553.716142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.716142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.716142 (E_RNA) where: Base-Base interactions energy: -396.673 where: short stacking energy: -154.167 Base-Backbone interact. energy: 1.447 local terms energy: -158.490450 where: bonds (distance) C4'-P energy: -38.387 bonds (distance) P-C4' energy: -14.712 flat angles C4'-P-C4' energy: -34.772 flat angles P-C4'-P energy: -27.157 tors. eta vs tors. theta energy: -43.463 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 189 Temperature: 1.200000 Total energy: -555.094049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.094049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.094049 (E_RNA) where: Base-Base interactions energy: -395.950 where: short stacking energy: -153.179 Base-Backbone interact. energy: 1.093 local terms energy: -160.237046 where: bonds (distance) C4'-P energy: -37.169 bonds (distance) P-C4' energy: -15.417 flat angles C4'-P-C4' energy: -35.658 flat angles P-C4'-P energy: -29.110 tors. eta vs tors. theta energy: -42.883 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 189 Temperature: 1.250000 Total energy: -541.955812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.955812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.955812 (E_RNA) where: Base-Base interactions energy: -384.124 where: short stacking energy: -139.244 Base-Backbone interact. energy: 0.893 local terms energy: -158.724386 where: bonds (distance) C4'-P energy: -39.483 bonds (distance) P-C4' energy: -15.414 flat angles C4'-P-C4' energy: -34.384 flat angles P-C4'-P energy: -28.319 tors. eta vs tors. theta energy: -41.124 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 189 Temperature: 1.300000 Total energy: -542.992728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.992728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.992728 (E_RNA) where: Base-Base interactions energy: -385.019 where: short stacking energy: -149.292 Base-Backbone interact. energy: 1.391 local terms energy: -159.364268 where: bonds (distance) C4'-P energy: -39.139 bonds (distance) P-C4' energy: -15.417 flat angles C4'-P-C4' energy: -36.500 flat angles P-C4'-P energy: -27.011 tors. eta vs tors. theta energy: -41.296 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 189 Temperature: 1.350000 Total energy: -540.732371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.732371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.732371 (E_RNA) where: Base-Base interactions energy: -384.200 where: short stacking energy: -141.230 Base-Backbone interact. energy: 1.358 local terms energy: -157.889746 where: bonds (distance) C4'-P energy: -38.088 bonds (distance) P-C4' energy: -14.952 flat angles C4'-P-C4' energy: -36.502 flat angles P-C4'-P energy: -25.539 tors. eta vs tors. theta energy: -42.808 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 190 Temperature: 0.900000 Total energy: -563.468078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.468078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.468078 (E_RNA) where: Base-Base interactions energy: -401.489 where: short stacking energy: -154.736 Base-Backbone interact. energy: 0.423 local terms energy: -162.402535 where: bonds (distance) C4'-P energy: -39.752 bonds (distance) P-C4' energy: -14.433 flat angles C4'-P-C4' energy: -35.881 flat angles P-C4'-P energy: -28.863 tors. eta vs tors. theta energy: -43.474 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 190 Temperature: 0.950000 Total energy: -558.662983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.662983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.662983 (E_RNA) where: Base-Base interactions energy: -399.169 where: short stacking energy: -154.710 Base-Backbone interact. energy: 1.449 local terms energy: -160.942578 where: bonds (distance) C4'-P energy: -38.436 bonds (distance) P-C4' energy: -15.650 flat angles C4'-P-C4' energy: -35.706 flat angles P-C4'-P energy: -28.285 tors. eta vs tors. theta energy: -42.866 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 190 Temperature: 1.000000 Total energy: -556.850421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.850421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.850421 (E_RNA) where: Base-Base interactions energy: -401.421 where: short stacking energy: -148.434 Base-Backbone interact. energy: 1.836 local terms energy: -157.265353 where: bonds (distance) C4'-P energy: -37.661 bonds (distance) P-C4' energy: -15.647 flat angles C4'-P-C4' energy: -35.400 flat angles P-C4'-P energy: -27.241 tors. eta vs tors. theta energy: -41.316 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 190 Temperature: 1.050000 Total energy: -552.730379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.730379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.730379 (E_RNA) where: Base-Base interactions energy: -397.873 where: short stacking energy: -150.262 Base-Backbone interact. energy: 1.094 local terms energy: -155.951687 where: bonds (distance) C4'-P energy: -39.247 bonds (distance) P-C4' energy: -14.970 flat angles C4'-P-C4' energy: -34.887 flat angles P-C4'-P energy: -26.216 tors. eta vs tors. theta energy: -40.632 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 190 Temperature: 1.100000 Total energy: -556.587771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.587771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.587771 (E_RNA) where: Base-Base interactions energy: -396.222 where: short stacking energy: -151.610 Base-Backbone interact. energy: 1.454 local terms energy: -161.819612 where: bonds (distance) C4'-P energy: -39.057 bonds (distance) P-C4' energy: -14.709 flat angles C4'-P-C4' energy: -36.350 flat angles P-C4'-P energy: -28.634 tors. eta vs tors. theta energy: -43.070 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 190 Temperature: 1.150000 Total energy: -551.647491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.647491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.647491 (E_RNA) where: Base-Base interactions energy: -393.136 where: short stacking energy: -154.361 Base-Backbone interact. energy: 0.256 local terms energy: -158.767754 where: bonds (distance) C4'-P energy: -38.764 bonds (distance) P-C4' energy: -15.657 flat angles C4'-P-C4' energy: -34.425 flat angles P-C4'-P energy: -25.156 tors. eta vs tors. theta energy: -44.766 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 190 Temperature: 1.200000 Total energy: -555.841078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.841078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.841078 (E_RNA) where: Base-Base interactions energy: -395.356 where: short stacking energy: -151.540 Base-Backbone interact. energy: 1.444 local terms energy: -161.928908 where: bonds (distance) C4'-P energy: -39.459 bonds (distance) P-C4' energy: -15.160 flat angles C4'-P-C4' energy: -36.482 flat angles P-C4'-P energy: -26.998 tors. eta vs tors. theta energy: -43.831 Dist. restrs. and SS energy: 0.000 (S_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: 190 Temperature: 1.250000 Total energy: -548.424396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.424396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.424396 (E_RNA) where: Base-Base interactions energy: -389.011 where: short stacking energy: -153.064 Base-Backbone interact. energy: 1.406 local terms energy: -160.819004 where: bonds (distance) C4'-P energy: -37.824 bonds (distance) P-C4' energy: -15.414 flat angles C4'-P-C4' energy: -35.233 flat angles P-C4'-P energy: -27.580 tors. eta vs tors. theta energy: -44.768 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 190 Temperature: 1.300000 Total energy: -547.871597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.871597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.871597 (E_RNA) where: Base-Base interactions energy: -388.842 where: short stacking energy: -152.748 Base-Backbone interact. energy: 1.353 local terms energy: -160.382453 where: bonds (distance) C4'-P energy: -39.475 bonds (distance) P-C4' energy: -13.370 flat angles C4'-P-C4' energy: -32.286 flat angles P-C4'-P energy: -29.695 tors. eta vs tors. theta energy: -45.555 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 190 Temperature: 1.350000 Total energy: -546.045284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.045284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.045284 (E_RNA) where: Base-Base interactions energy: -387.401 where: short stacking energy: -148.092 Base-Backbone interact. energy: 1.167 local terms energy: -159.811477 where: bonds (distance) C4'-P energy: -37.372 bonds (distance) P-C4' energy: -15.421 flat angles C4'-P-C4' energy: -35.623 flat angles P-C4'-P energy: -28.490 tors. eta vs tors. theta energy: -42.906 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 191 Temperature: 0.900000 Total energy: -559.937609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.937609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.937609 (E_RNA) where: Base-Base interactions energy: -401.009 where: short stacking energy: -154.262 Base-Backbone interact. energy: 0.560 local terms energy: -159.488991 where: bonds (distance) C4'-P energy: -38.863 bonds (distance) P-C4' energy: -14.613 flat angles C4'-P-C4' energy: -35.652 flat angles P-C4'-P energy: -27.387 tors. eta vs tors. theta energy: -42.973 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 191 Temperature: 0.950000 Total energy: -556.214797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.214797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.214797 (E_RNA) where: Base-Base interactions energy: -393.884 where: short stacking energy: -154.246 Base-Backbone interact. energy: 0.647 local terms energy: -162.977811 where: bonds (distance) C4'-P energy: -38.987 bonds (distance) P-C4' energy: -14.927 flat angles C4'-P-C4' energy: -35.848 flat angles P-C4'-P energy: -29.306 tors. eta vs tors. theta energy: -43.909 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 191 Temperature: 1.000000 Total energy: -557.165684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.165684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.165684 (E_RNA) where: Base-Base interactions energy: -396.639 where: short stacking energy: -152.363 Base-Backbone interact. energy: 0.457 local terms energy: -160.983559 where: bonds (distance) C4'-P energy: -38.925 bonds (distance) P-C4' energy: -15.657 flat angles C4'-P-C4' energy: -35.987 flat angles P-C4'-P energy: -28.434 tors. eta vs tors. theta energy: -41.980 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 191 Temperature: 1.050000 Total energy: -566.147330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.147330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.147330 (E_RNA) where: Base-Base interactions energy: -409.923 where: short stacking energy: -150.732 Base-Backbone interact. energy: 1.365 local terms energy: -157.589125 where: bonds (distance) C4'-P energy: -37.521 bonds (distance) P-C4' energy: -13.949 flat angles C4'-P-C4' energy: -34.956 flat angles P-C4'-P energy: -28.808 tors. eta vs tors. theta energy: -42.355 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 191 Temperature: 1.100000 Total energy: -551.817665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.817665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.817665 (E_RNA) where: Base-Base interactions energy: -390.954 where: short stacking energy: -151.537 Base-Backbone interact. energy: -0.677 local terms energy: -160.186404 where: bonds (distance) C4'-P energy: -39.157 bonds (distance) P-C4' energy: -15.653 flat angles C4'-P-C4' energy: -33.195 flat angles P-C4'-P energy: -29.206 tors. eta vs tors. theta energy: -42.975 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 191 Temperature: 1.150000 Total energy: -555.738989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.738989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.738989 (E_RNA) where: Base-Base interactions energy: -396.486 where: short stacking energy: -149.525 Base-Backbone interact. energy: 1.585 local terms energy: -160.838299 where: bonds (distance) C4'-P energy: -39.885 bonds (distance) P-C4' energy: -14.730 flat angles C4'-P-C4' energy: -33.850 flat angles P-C4'-P energy: -28.882 tors. eta vs tors. theta energy: -43.491 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 191 Temperature: 1.200000 Total energy: -549.441315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.441315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.441315 (E_RNA) where: Base-Base interactions energy: -392.805 where: short stacking energy: -151.032 Base-Backbone interact. energy: 1.455 local terms energy: -158.091231 where: bonds (distance) C4'-P energy: -38.605 bonds (distance) P-C4' energy: -15.653 flat angles C4'-P-C4' energy: -32.452 flat angles P-C4'-P energy: -27.957 tors. eta vs tors. theta energy: -43.423 Dist. restrs. and SS energy: 0.000 (S_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: -549.925502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.925502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.925502 (E_RNA) where: Base-Base interactions energy: -394.752 where: short stacking energy: -151.138 Base-Backbone interact. energy: 1.452 local terms energy: -156.625519 where: bonds (distance) C4'-P energy: -36.001 bonds (distance) P-C4' energy: -15.184 flat angles C4'-P-C4' energy: -35.352 flat angles P-C4'-P energy: -28.146 tors. eta vs tors. theta energy: -41.942 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 191 Temperature: 1.300000 Total energy: -548.141458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.141458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.141458 (E_RNA) where: Base-Base interactions energy: -394.381 where: short stacking energy: -146.873 Base-Backbone interact. energy: 1.074 local terms energy: -154.834484 where: bonds (distance) C4'-P energy: -39.335 bonds (distance) P-C4' energy: -14.737 flat angles C4'-P-C4' energy: -33.719 flat angles P-C4'-P energy: -26.572 tors. eta vs tors. theta energy: -40.472 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 191 Temperature: 1.350000 Total energy: -543.682818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.682818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.682818 (E_RNA) where: Base-Base interactions energy: -389.833 where: short stacking energy: -150.962 Base-Backbone interact. energy: 1.968 local terms energy: -155.817008 where: bonds (distance) C4'-P energy: -39.157 bonds (distance) P-C4' energy: -15.181 flat angles C4'-P-C4' energy: -34.160 flat angles P-C4'-P energy: -25.885 tors. eta vs tors. theta energy: -41.434 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 192 Temperature: 0.900000 Total energy: -557.126854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.126854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.126854 (E_RNA) where: Base-Base interactions energy: -392.940 where: short stacking energy: -158.113 Base-Backbone interact. energy: 1.450 local terms energy: -165.636747 where: bonds (distance) C4'-P energy: -39.111 bonds (distance) P-C4' energy: -15.188 flat angles C4'-P-C4' energy: -36.459 flat angles P-C4'-P energy: -29.565 tors. eta vs tors. theta energy: -45.313 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 192 Temperature: 0.950000 Total energy: -559.463717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.463717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.463717 (E_RNA) where: Base-Base interactions energy: -399.715 where: short stacking energy: -153.822 Base-Backbone interact. energy: 0.772 local terms energy: -160.520797 where: bonds (distance) C4'-P energy: -39.057 bonds (distance) P-C4' energy: -15.417 flat angles C4'-P-C4' energy: -34.122 flat angles P-C4'-P energy: -29.300 tors. eta vs tors. theta energy: -42.624 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 192 Temperature: 1.000000 Total energy: -552.490684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.490684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.490684 (E_RNA) where: Base-Base interactions energy: -395.096 where: short stacking energy: -153.766 Base-Backbone interact. energy: 0.821 local terms energy: -158.215833 where: bonds (distance) C4'-P energy: -38.693 bonds (distance) P-C4' energy: -15.421 flat angles C4'-P-C4' energy: -36.250 flat angles P-C4'-P energy: -27.884 tors. eta vs tors. theta energy: -39.969 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 192 Temperature: 1.050000 Total energy: -557.983425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.983425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.983425 (E_RNA) where: Base-Base interactions energy: -397.285 where: short stacking energy: -150.420 Base-Backbone interact. energy: 1.440 local terms energy: -162.138769 where: bonds (distance) C4'-P energy: -39.893 bonds (distance) P-C4' energy: -15.421 flat angles C4'-P-C4' energy: -35.057 flat angles P-C4'-P energy: -28.630 tors. eta vs tors. theta energy: -43.138 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 192 Temperature: 1.100000 Total energy: -558.746252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.746252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.746252 (E_RNA) where: Base-Base interactions energy: -404.434 where: short stacking energy: -149.717 Base-Backbone interact. energy: 3.056 local terms energy: -157.368215 where: bonds (distance) C4'-P energy: -37.761 bonds (distance) P-C4' energy: -15.160 flat angles C4'-P-C4' energy: -33.720 flat angles P-C4'-P energy: -29.269 tors. eta vs tors. theta energy: -41.458 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 192 Temperature: 1.150000 Total energy: -554.148727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.148727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.148727 (E_RNA) where: Base-Base interactions energy: -399.528 where: short stacking energy: -144.265 Base-Backbone interact. energy: 1.338 local terms energy: -155.958045 where: bonds (distance) C4'-P energy: -39.591 bonds (distance) P-C4' energy: -15.184 flat angles C4'-P-C4' energy: -32.526 flat angles P-C4'-P energy: -28.060 tors. eta vs tors. theta energy: -40.597 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 192 Temperature: 1.200000 Total energy: -554.129860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.129860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.129860 (E_RNA) where: Base-Base interactions energy: -391.986 where: short stacking energy: -152.109 Base-Backbone interact. energy: 1.315 local terms energy: -163.458262 where: bonds (distance) C4'-P energy: -39.351 bonds (distance) P-C4' energy: -15.650 flat angles C4'-P-C4' energy: -35.610 flat angles P-C4'-P energy: -29.592 tors. eta vs tors. theta energy: -43.255 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 192 Temperature: 1.250000 Total energy: -539.356700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.356700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.356700 (E_RNA) where: Base-Base interactions energy: -383.998 where: short stacking energy: -140.151 Base-Backbone interact. energy: 1.122 local terms energy: -156.480913 where: bonds (distance) C4'-P energy: -39.351 bonds (distance) P-C4' energy: -15.135 flat angles C4'-P-C4' energy: -33.306 flat angles P-C4'-P energy: -27.114 tors. eta vs tors. theta energy: -41.574 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 192 Temperature: 1.300000 Total energy: -536.592732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.592732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.592732 (E_RNA) where: Base-Base interactions energy: -384.124 where: short stacking energy: -151.203 Base-Backbone interact. energy: 1.430 local terms energy: -153.898188 where: bonds (distance) C4'-P energy: -38.030 bonds (distance) P-C4' energy: -15.653 flat angles C4'-P-C4' energy: -36.048 flat angles P-C4'-P energy: -24.095 tors. eta vs tors. theta energy: -40.072 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 192 Temperature: 1.350000 Total energy: -546.368977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.368977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.368977 (E_RNA) where: Base-Base interactions energy: -390.818 where: short stacking energy: -143.983 Base-Backbone interact. energy: 1.130 local terms energy: -156.681171 where: bonds (distance) C4'-P energy: -39.574 bonds (distance) P-C4' energy: -14.050 flat angles C4'-P-C4' energy: -33.506 flat angles P-C4'-P energy: -27.274 tors. eta vs tors. theta energy: -42.277 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 193 Temperature: 0.900000 Total energy: -556.156699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.156699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.156699 (E_RNA) where: Base-Base interactions energy: -392.604 where: short stacking energy: -155.253 Base-Backbone interact. energy: 1.036 local terms energy: -164.589092 where: bonds (distance) C4'-P energy: -38.995 bonds (distance) P-C4' energy: -15.392 flat angles C4'-P-C4' energy: -35.212 flat angles P-C4'-P energy: -29.024 tors. eta vs tors. theta energy: -45.966 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 193 Temperature: 0.950000 Total energy: -547.665699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.665699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.665699 (E_RNA) where: Base-Base interactions energy: -392.922 where: short stacking energy: -146.322 Base-Backbone interact. energy: 1.425 local terms energy: -156.168417 where: bonds (distance) C4'-P energy: -39.405 bonds (distance) P-C4' energy: -15.392 flat angles C4'-P-C4' energy: -34.265 flat angles P-C4'-P energy: -27.892 tors. eta vs tors. theta energy: -39.214 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 193 Temperature: 1.000000 Total energy: -551.424216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.424216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.424216 (E_RNA) where: Base-Base interactions energy: -392.379 where: short stacking energy: -149.706 Base-Backbone interact. energy: 2.228 local terms energy: -161.273763 where: bonds (distance) C4'-P energy: -39.537 bonds (distance) P-C4' energy: -14.473 flat angles C4'-P-C4' energy: -35.725 flat angles P-C4'-P energy: -29.667 tors. eta vs tors. theta energy: -41.872 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 193 Temperature: 1.050000 Total energy: -551.604750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.604750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.604750 (E_RNA) where: Base-Base interactions energy: -393.249 where: short stacking energy: -153.363 Base-Backbone interact. energy: 1.453 local terms energy: -159.808585 where: bonds (distance) C4'-P energy: -38.457 bonds (distance) P-C4' energy: -14.963 flat angles C4'-P-C4' energy: -34.390 flat angles P-C4'-P energy: -27.307 tors. eta vs tors. theta energy: -44.692 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 193 Temperature: 1.100000 Total energy: -550.823673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.823673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.823673 (E_RNA) where: Base-Base interactions energy: -392.282 where: short stacking energy: -150.424 Base-Backbone interact. energy: 1.448 local terms energy: -159.989119 where: bonds (distance) C4'-P energy: -38.250 bonds (distance) P-C4' energy: -15.414 flat angles C4'-P-C4' energy: -36.181 flat angles P-C4'-P energy: -29.414 tors. eta vs tors. theta energy: -40.731 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 193 Temperature: 1.150000 Total energy: -548.841730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.841730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.841730 (E_RNA) where: Base-Base interactions energy: -389.905 where: short stacking energy: -154.505 Base-Backbone interact. energy: 1.456 local terms energy: -160.392849 where: bonds (distance) C4'-P energy: -37.984 bonds (distance) P-C4' energy: -15.181 flat angles C4'-P-C4' energy: -35.815 flat angles P-C4'-P energy: -27.998 tors. eta vs tors. theta energy: -43.415 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 193 Temperature: 1.200000 Total energy: -548.314992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.314992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.314992 (E_RNA) where: Base-Base interactions energy: -392.992 where: short stacking energy: -150.483 Base-Backbone interact. energy: 1.668 local terms energy: -156.991133 where: bonds (distance) C4'-P energy: -38.108 bonds (distance) P-C4' energy: -14.402 flat angles C4'-P-C4' energy: -35.891 flat angles P-C4'-P energy: -27.678 tors. eta vs tors. theta energy: -40.912 Dist. restrs. and SS energy: 0.000 (S_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: 193 Temperature: 1.250000 Total energy: -540.620943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.620943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.620943 (E_RNA) where: Base-Base interactions energy: -383.691 where: short stacking energy: -146.821 Base-Backbone interact. energy: 1.735 local terms energy: -158.664755 where: bonds (distance) C4'-P energy: -37.889 bonds (distance) P-C4' energy: -15.414 flat angles C4'-P-C4' energy: -34.134 flat angles P-C4'-P energy: -28.939 tors. eta vs tors. theta energy: -42.289 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 193 Temperature: 1.300000 Total energy: -541.944846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.944846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.944846 (E_RNA) where: Base-Base interactions energy: -392.916 where: short stacking energy: -147.924 Base-Backbone interact. energy: 1.427 local terms energy: -150.455247 where: bonds (distance) C4'-P energy: -37.629 bonds (distance) P-C4' energy: -14.455 flat angles C4'-P-C4' energy: -32.610 flat angles P-C4'-P energy: -25.752 tors. eta vs tors. theta energy: -40.009 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 193 Temperature: 1.350000 Total energy: -542.221595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.221595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.221595 (E_RNA) where: Base-Base interactions energy: -385.511 where: short stacking energy: -144.027 Base-Backbone interact. energy: 1.392 local terms energy: -158.102856 where: bonds (distance) C4'-P energy: -38.428 bonds (distance) P-C4' energy: -15.389 flat angles C4'-P-C4' energy: -36.054 flat angles P-C4'-P energy: -28.246 tors. eta vs tors. theta energy: -39.986 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 194 Temperature: 0.900000 Total energy: -562.800448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.800448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.800448 (E_RNA) where: Base-Base interactions energy: -408.291 where: short stacking energy: -152.919 Base-Backbone interact. energy: 2.600 local terms energy: -157.108975 where: bonds (distance) C4'-P energy: -39.467 bonds (distance) P-C4' energy: -15.392 flat angles C4'-P-C4' energy: -31.632 flat angles P-C4'-P energy: -28.323 tors. eta vs tors. theta energy: -42.295 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 194 Temperature: 0.950000 Total energy: -559.345145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.345145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.345145 (E_RNA) where: Base-Base interactions energy: -399.849 where: short stacking energy: -154.440 Base-Backbone interact. energy: 1.050 local terms energy: -160.545865 where: bonds (distance) C4'-P energy: -38.428 bonds (distance) P-C4' energy: -15.392 flat angles C4'-P-C4' energy: -35.339 flat angles P-C4'-P energy: -27.355 tors. eta vs tors. theta energy: -44.032 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 194 Temperature: 1.000000 Total energy: -557.989382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.989382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.989382 (E_RNA) where: Base-Base interactions energy: -396.377 where: short stacking energy: -153.342 Base-Backbone interact. energy: 1.453 local terms energy: -163.065181 where: bonds (distance) C4'-P energy: -39.661 bonds (distance) P-C4' energy: -14.952 flat angles C4'-P-C4' energy: -36.238 flat angles P-C4'-P energy: -28.805 tors. eta vs tors. theta energy: -43.410 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 194 Temperature: 1.050000 Total energy: -546.384163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.384163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.384163 (E_RNA) where: Base-Base interactions energy: -390.793 where: short stacking energy: -145.707 Base-Backbone interact. energy: 1.366 local terms energy: -156.957662 where: bonds (distance) C4'-P energy: -40.001 bonds (distance) P-C4' energy: -14.930 flat angles C4'-P-C4' energy: -36.285 flat angles P-C4'-P energy: -28.122 tors. eta vs tors. theta energy: -37.620 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 194 Temperature: 1.100000 Total energy: -550.220084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.220084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.220084 (E_RNA) where: Base-Base interactions energy: -393.623 where: short stacking energy: -150.127 Base-Backbone interact. energy: 1.442 local terms energy: -158.038916 where: bonds (distance) C4'-P energy: -39.760 bonds (distance) P-C4' energy: -13.507 flat angles C4'-P-C4' energy: -36.145 flat angles P-C4'-P energy: -28.169 tors. eta vs tors. theta energy: -40.458 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 194 Temperature: 1.150000 Total energy: -540.287273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.287273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.287273 (E_RNA) where: Base-Base interactions energy: -386.495 where: short stacking energy: -149.059 Base-Backbone interact. energy: 1.455 local terms energy: -155.247335 where: bonds (distance) C4'-P energy: -36.913 bonds (distance) P-C4' energy: -15.184 flat angles C4'-P-C4' energy: -32.075 flat angles P-C4'-P energy: -27.502 tors. eta vs tors. theta energy: -43.574 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 194 Temperature: 1.200000 Total energy: -554.203476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.203476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.203476 (E_RNA) where: Base-Base interactions energy: -395.662 where: short stacking energy: -148.596 Base-Backbone interact. energy: 1.436 local terms energy: -159.976776 where: bonds (distance) C4'-P energy: -39.397 bonds (distance) P-C4' energy: -14.734 flat angles C4'-P-C4' energy: -35.885 flat angles P-C4'-P energy: -27.620 tors. eta vs tors. theta energy: -42.342 Dist. restrs. and SS energy: 0.000 (S_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: 194 Temperature: 1.250000 Total energy: -548.790788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.790788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.790788 (E_RNA) where: Base-Base interactions energy: -393.622 where: short stacking energy: -143.400 Base-Backbone interact. energy: 1.438 local terms energy: -156.606246 where: bonds (distance) C4'-P energy: -39.760 bonds (distance) P-C4' energy: -14.963 flat angles C4'-P-C4' energy: -34.001 flat angles P-C4'-P energy: -25.165 tors. eta vs tors. theta energy: -42.717 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 194 Temperature: 1.300000 Total energy: -553.195350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.195350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.195350 (E_RNA) where: Base-Base interactions energy: -397.207 where: short stacking energy: -153.526 Base-Backbone interact. energy: 1.053 local terms energy: -157.041337 where: bonds (distance) C4'-P energy: -37.430 bonds (distance) P-C4' energy: -14.498 flat angles C4'-P-C4' energy: -35.496 flat angles P-C4'-P energy: -28.896 tors. eta vs tors. theta energy: -40.721 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 194 Temperature: 1.350000 Total energy: -543.828468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.828468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.828468 (E_RNA) where: Base-Base interactions energy: -385.021 where: short stacking energy: -149.090 Base-Backbone interact. energy: 1.399 local terms energy: -160.206709 where: bonds (distance) C4'-P energy: -37.893 bonds (distance) P-C4' energy: -15.166 flat angles C4'-P-C4' energy: -36.242 flat angles P-C4'-P energy: -29.493 tors. eta vs tors. theta energy: -41.412 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 195 Temperature: 0.900000 Total energy: -565.317770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.317770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.317770 (E_RNA) where: Base-Base interactions energy: -406.401 where: short stacking energy: -149.435 Base-Backbone interact. energy: 1.221 local terms energy: -160.138092 where: bonds (distance) C4'-P energy: -39.173 bonds (distance) P-C4' energy: -15.156 flat angles C4'-P-C4' energy: -36.666 flat angles P-C4'-P energy: -26.307 tors. eta vs tors. theta energy: -42.835 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 195 Temperature: 0.950000 Total energy: -557.964215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.964215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.964215 (E_RNA) where: Base-Base interactions energy: -394.060 where: short stacking energy: -156.539 Base-Backbone interact. energy: 1.381 local terms energy: -165.285157 where: bonds (distance) C4'-P energy: -39.876 bonds (distance) P-C4' energy: -14.952 flat angles C4'-P-C4' energy: -36.374 flat angles P-C4'-P energy: -29.003 tors. eta vs tors. theta energy: -45.080 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 195 Temperature: 1.000000 Total energy: -553.214444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.214444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.214444 (E_RNA) where: Base-Base interactions energy: -397.138 where: short stacking energy: -150.552 Base-Backbone interact. energy: 1.000 local terms energy: -157.076941 where: bonds (distance) C4'-P energy: -37.910 bonds (distance) P-C4' energy: -14.970 flat angles C4'-P-C4' energy: -35.225 flat angles P-C4'-P energy: -28.254 tors. eta vs tors. theta energy: -40.718 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 195 Temperature: 1.050000 Total energy: -557.149683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.149683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.149683 (E_RNA) where: Base-Base interactions energy: -401.839 where: short stacking energy: -156.154 Base-Backbone interact. energy: 1.445 local terms energy: -156.755736 where: bonds (distance) C4'-P energy: -39.529 bonds (distance) P-C4' energy: -15.421 flat angles C4'-P-C4' energy: -33.359 flat angles P-C4'-P energy: -27.745 tors. eta vs tors. theta energy: -40.701 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 195 Temperature: 1.100000 Total energy: -540.963783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.963783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.963783 (E_RNA) where: Base-Base interactions energy: -386.304 where: short stacking energy: -146.299 Base-Backbone interact. energy: 1.395 local terms energy: -156.054335 where: bonds (distance) C4'-P energy: -38.270 bonds (distance) P-C4' energy: -15.184 flat angles C4'-P-C4' energy: -32.593 flat angles P-C4'-P energy: -29.612 tors. eta vs tors. theta energy: -40.394 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 195 Temperature: 1.150000 Total energy: -553.012652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.012652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.012652 (E_RNA) where: Base-Base interactions energy: -392.384 where: short stacking energy: -150.153 Base-Backbone interact. energy: 2.511 local terms energy: -163.140058 where: bonds (distance) C4'-P energy: -38.085 bonds (distance) P-C4' energy: -15.181 flat angles C4'-P-C4' energy: -36.160 flat angles P-C4'-P energy: -30.076 tors. eta vs tors. theta energy: -43.639 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 195 Temperature: 1.200000 Total energy: -549.187665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.187665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.187665 (E_RNA) where: Base-Base interactions energy: -392.644 where: short stacking energy: -148.267 Base-Backbone interact. energy: 2.594 local terms energy: -159.137527 where: bonds (distance) C4'-P energy: -39.397 bonds (distance) P-C4' energy: -14.967 flat angles C4'-P-C4' energy: -34.627 flat angles P-C4'-P energy: -28.715 tors. eta vs tors. theta energy: -41.432 Dist. restrs. and SS energy: 0.000 (S_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: 195 Temperature: 1.250000 Total energy: -553.512378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.512378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.512378 (E_RNA) where: Base-Base interactions energy: -393.633 where: short stacking energy: -157.436 Base-Backbone interact. energy: 1.451 local terms energy: -161.329841 where: bonds (distance) C4'-P energy: -37.745 bonds (distance) P-C4' energy: -14.948 flat angles C4'-P-C4' energy: -33.615 flat angles P-C4'-P energy: -28.615 tors. eta vs tors. theta energy: -46.406 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 195 Temperature: 1.300000 Total energy: -547.367705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.367705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.367705 (E_RNA) where: Base-Base interactions energy: -388.586 where: short stacking energy: -149.192 Base-Backbone interact. energy: 1.429 local terms energy: -160.210432 where: bonds (distance) C4'-P energy: -37.094 bonds (distance) P-C4' energy: -15.392 flat angles C4'-P-C4' energy: -36.448 flat angles P-C4'-P energy: -27.390 tors. eta vs tors. theta energy: -43.886 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 195 Temperature: 1.350000 Total energy: -543.586863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.586863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.586863 (E_RNA) where: Base-Base interactions energy: -386.509 where: short stacking energy: -150.385 Base-Backbone interact. energy: 1.307 local terms energy: -158.384553 where: bonds (distance) C4'-P energy: -37.124 bonds (distance) P-C4' energy: -15.184 flat angles C4'-P-C4' energy: -36.118 flat angles P-C4'-P energy: -27.685 tors. eta vs tors. theta energy: -42.273 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 196 Temperature: 0.900000 Total energy: -563.026771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.026771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.026771 (E_RNA) where: Base-Base interactions energy: -399.195 where: short stacking energy: -156.209 Base-Backbone interact. energy: 0.766 local terms energy: -164.598086 where: bonds (distance) C4'-P energy: -38.738 bonds (distance) P-C4' energy: -14.694 flat angles C4'-P-C4' energy: -35.865 flat angles P-C4'-P energy: -28.585 tors. eta vs tors. theta energy: -46.716 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 196 Temperature: 0.950000 Total energy: -550.054767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.054767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.054767 (E_RNA) where: Base-Base interactions energy: -395.235 where: short stacking energy: -153.592 Base-Backbone interact. energy: 1.448 local terms energy: -156.268131 where: bonds (distance) C4'-P energy: -37.169 bonds (distance) P-C4' energy: -14.734 flat angles C4'-P-C4' energy: -34.469 flat angles P-C4'-P energy: -28.094 tors. eta vs tors. theta energy: -41.802 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 196 Temperature: 1.000000 Total energy: -554.989832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.989832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.989832 (E_RNA) where: Base-Base interactions energy: -395.798 where: short stacking energy: -153.496 Base-Backbone interact. energy: 1.446 local terms energy: -160.638151 where: bonds (distance) C4'-P energy: -39.343 bonds (distance) P-C4' energy: -14.709 flat angles C4'-P-C4' energy: -35.392 flat angles P-C4'-P energy: -27.280 tors. eta vs tors. theta energy: -43.914 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 196 Temperature: 1.050000 Total energy: -545.248229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.248229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.248229 (E_RNA) where: Base-Base interactions energy: -386.916 where: short stacking energy: -151.785 Base-Backbone interact. energy: 1.068 local terms energy: -159.400280 where: bonds (distance) C4'-P energy: -39.247 bonds (distance) P-C4' energy: -14.448 flat angles C4'-P-C4' energy: -36.455 flat angles P-C4'-P energy: -28.874 tors. eta vs tors. theta energy: -40.377 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 196 Temperature: 1.100000 Total energy: -548.109461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.109461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.109461 (E_RNA) where: Base-Base interactions energy: -390.486 where: short stacking energy: -154.243 Base-Backbone interact. energy: 1.450 local terms energy: -159.073951 where: bonds (distance) C4'-P energy: -38.071 bonds (distance) P-C4' energy: -15.163 flat angles C4'-P-C4' energy: -35.193 flat angles P-C4'-P energy: -27.407 tors. eta vs tors. theta energy: -43.240 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 196 Temperature: 1.150000 Total energy: -552.990423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.990423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.990423 (E_RNA) where: Base-Base interactions energy: -396.507 where: short stacking energy: -151.511 Base-Backbone interact. energy: 1.443 local terms energy: -157.926549 where: bonds (distance) C4'-P energy: -38.746 bonds (distance) P-C4' energy: -14.501 flat angles C4'-P-C4' energy: -33.786 flat angles P-C4'-P energy: -28.396 tors. eta vs tors. theta energy: -42.497 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 196 Temperature: 1.200000 Total energy: -551.946773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.946773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.946773 (E_RNA) where: Base-Base interactions energy: -391.878 where: short stacking energy: -155.596 Base-Backbone interact. energy: 2.222 local terms energy: -162.291186 where: bonds (distance) C4'-P energy: -39.057 bonds (distance) P-C4' energy: -14.377 flat angles C4'-P-C4' energy: -35.616 flat angles P-C4'-P energy: -28.410 tors. eta vs tors. theta energy: -44.831 Dist. restrs. and SS energy: 0.000 (S_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: 196 Temperature: 1.250000 Total energy: -542.042752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.042752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.042752 (E_RNA) where: Base-Base interactions energy: -389.564 where: short stacking energy: -145.538 Base-Backbone interact. energy: 1.429 local terms energy: -153.908351 where: bonds (distance) C4'-P energy: -38.403 bonds (distance) P-C4' energy: -13.556 flat angles C4'-P-C4' energy: -35.483 flat angles P-C4'-P energy: -26.910 tors. eta vs tors. theta energy: -39.556 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 196 Temperature: 1.300000 Total energy: -547.156647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.156647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.156647 (E_RNA) where: Base-Base interactions energy: -391.052 where: short stacking energy: -150.447 Base-Backbone interact. energy: 0.611 local terms energy: -156.715242 where: bonds (distance) C4'-P energy: -37.992 bonds (distance) P-C4' energy: -14.642 flat angles C4'-P-C4' energy: -34.439 flat angles P-C4'-P energy: -26.069 tors. eta vs tors. theta energy: -43.573 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 196 Temperature: 1.350000 Total energy: -542.961215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.961215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.961215 (E_RNA) where: Base-Base interactions energy: -389.137 where: short stacking energy: -150.862 Base-Backbone interact. energy: 1.479 local terms energy: -155.303431 where: bonds (distance) C4'-P energy: -36.759 bonds (distance) P-C4' energy: -13.793 flat angles C4'-P-C4' energy: -35.898 flat angles P-C4'-P energy: -26.202 tors. eta vs tors. theta energy: -42.651 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 197 Temperature: 0.900000 Total energy: -553.334626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.334626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.334626 (E_RNA) where: Base-Base interactions energy: -395.336 where: short stacking energy: -143.428 Base-Backbone interact. energy: 1.405 local terms energy: -159.403679 where: bonds (distance) C4'-P energy: -38.924 bonds (distance) P-C4' energy: -15.653 flat angles C4'-P-C4' energy: -33.803 flat angles P-C4'-P energy: -29.339 tors. eta vs tors. theta energy: -41.684 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 197 Temperature: 0.950000 Total energy: -555.673949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.673949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.673949 (E_RNA) where: Base-Base interactions energy: -392.671 where: short stacking energy: -154.936 Base-Backbone interact. energy: 1.456 local terms energy: -164.459665 where: bonds (distance) C4'-P energy: -39.992 bonds (distance) P-C4' energy: -15.417 flat angles C4'-P-C4' energy: -36.120 flat angles P-C4'-P energy: -28.212 tors. eta vs tors. theta energy: -44.718 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 197 Temperature: 1.000000 Total energy: -557.617188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.617188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.617188 (E_RNA) where: Base-Base interactions energy: -397.850 where: short stacking energy: -152.075 Base-Backbone interact. energy: 0.613 local terms energy: -160.380693 where: bonds (distance) C4'-P energy: -39.512 bonds (distance) P-C4' energy: -15.184 flat angles C4'-P-C4' energy: -36.499 flat angles P-C4'-P energy: -25.936 tors. eta vs tors. theta energy: -43.248 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 197 Temperature: 1.050000 Total energy: -558.484674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.484674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.484674 (E_RNA) where: Base-Base interactions energy: -398.941 where: short stacking energy: -154.237 Base-Backbone interact. energy: 1.450 local terms energy: -160.993627 where: bonds (distance) C4'-P energy: -38.721 bonds (distance) P-C4' energy: -15.653 flat angles C4'-P-C4' energy: -35.163 flat angles P-C4'-P energy: -27.762 tors. eta vs tors. theta energy: -43.694 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 197 Temperature: 1.100000 Total energy: -548.219798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.219798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.219798 (E_RNA) where: Base-Base interactions energy: -390.695 where: short stacking energy: -154.051 Base-Backbone interact. energy: 0.943 local terms energy: -158.468104 where: bonds (distance) C4'-P energy: -38.366 bonds (distance) P-C4' energy: -14.970 flat angles C4'-P-C4' energy: -34.157 flat angles P-C4'-P energy: -26.181 tors. eta vs tors. theta energy: -44.794 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 197 Temperature: 1.150000 Total energy: -549.607215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.607215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.607215 (E_RNA) where: Base-Base interactions energy: -389.343 where: short stacking energy: -151.644 Base-Backbone interact. energy: 1.132 local terms energy: -161.395582 where: bonds (distance) C4'-P energy: -39.147 bonds (distance) P-C4' energy: -15.417 flat angles C4'-P-C4' energy: -33.446 flat angles P-C4'-P energy: -28.797 tors. eta vs tors. theta energy: -44.588 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 197 Temperature: 1.200000 Total energy: -554.100729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.100729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.100729 (E_RNA) where: Base-Base interactions energy: -395.565 where: short stacking energy: -150.604 Base-Backbone interact. energy: -1.021 local terms energy: -157.514421 where: bonds (distance) C4'-P energy: -36.876 bonds (distance) P-C4' energy: -14.734 flat angles C4'-P-C4' energy: -35.515 flat angles P-C4'-P energy: -28.494 tors. eta vs tors. theta energy: -41.896 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 197 Temperature: 1.250000 Total energy: -544.688425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.688425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.688425 (E_RNA) where: Base-Base interactions energy: -391.466 where: short stacking energy: -152.159 Base-Backbone interact. energy: 1.456 local terms energy: -154.678896 where: bonds (distance) C4'-P energy: -40.100 bonds (distance) P-C4' energy: -13.631 flat angles C4'-P-C4' energy: -32.556 flat angles P-C4'-P energy: -25.316 tors. eta vs tors. theta energy: -43.075 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 197 Temperature: 1.300000 Total energy: -545.627662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.627662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.627662 (E_RNA) where: Base-Base interactions energy: -387.779 where: short stacking energy: -144.297 Base-Backbone interact. energy: 1.394 local terms energy: -159.243304 where: bonds (distance) C4'-P energy: -39.023 bonds (distance) P-C4' energy: -14.114 flat angles C4'-P-C4' energy: -34.541 flat angles P-C4'-P energy: -27.914 tors. eta vs tors. theta energy: -43.652 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 197 Temperature: 1.350000 Total energy: -540.547025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.547025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.547025 (E_RNA) where: Base-Base interactions energy: -386.214 where: short stacking energy: -150.156 Base-Backbone interact. energy: 1.448 local terms energy: -155.781510 where: bonds (distance) C4'-P energy: -37.301 bonds (distance) P-C4' energy: -13.814 flat angles C4'-P-C4' energy: -35.723 flat angles P-C4'-P energy: -26.812 tors. eta vs tors. theta energy: -42.131 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 198 Temperature: 0.900000 Total energy: -556.709342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.709342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.709342 (E_RNA) where: Base-Base interactions energy: -396.160 where: short stacking energy: -152.759 Base-Backbone interact. energy: 1.457 local terms energy: -162.006340 where: bonds (distance) C4'-P energy: -40.001 bonds (distance) P-C4' energy: -14.923 flat angles C4'-P-C4' energy: -35.870 flat angles P-C4'-P energy: -27.686 tors. eta vs tors. theta energy: -43.526 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 198 Temperature: 0.950000 Total energy: -557.918208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.918208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.918208 (E_RNA) where: Base-Base interactions energy: -395.737 where: short stacking energy: -159.329 Base-Backbone interact. energy: 0.863 local terms energy: -163.044695 where: bonds (distance) C4'-P energy: -38.685 bonds (distance) P-C4' energy: -13.789 flat angles C4'-P-C4' energy: -34.366 flat angles P-C4'-P energy: -29.331 tors. eta vs tors. theta energy: -46.873 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 198 Temperature: 1.000000 Total energy: -556.056454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.056454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.056454 (E_RNA) where: Base-Base interactions energy: -396.142 where: short stacking energy: -153.958 Base-Backbone interact. energy: 1.454 local terms energy: -161.368539 where: bonds (distance) C4'-P energy: -39.289 bonds (distance) P-C4' energy: -13.819 flat angles C4'-P-C4' energy: -36.210 flat angles P-C4'-P energy: -28.753 tors. eta vs tors. theta energy: -43.298 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 198 Temperature: 1.050000 Total energy: -556.286363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.286363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.286363 (E_RNA) where: Base-Base interactions energy: -396.202 where: short stacking energy: -150.652 Base-Backbone interact. energy: 1.451 local terms energy: -161.534607 where: bonds (distance) C4'-P energy: -38.907 bonds (distance) P-C4' energy: -15.396 flat angles C4'-P-C4' energy: -36.681 flat angles P-C4'-P energy: -28.030 tors. eta vs tors. theta energy: -42.521 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 198 Temperature: 1.100000 Total energy: -543.326153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.326153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.326153 (E_RNA) where: Base-Base interactions energy: -389.434 where: short stacking energy: -145.975 Base-Backbone interact. energy: 1.344 local terms energy: -155.235862 where: bonds (distance) C4'-P energy: -35.244 bonds (distance) P-C4' energy: -15.156 flat angles C4'-P-C4' energy: -35.580 flat angles P-C4'-P energy: -27.587 tors. eta vs tors. theta energy: -41.669 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 198 Temperature: 1.150000 Total energy: -553.007156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.007156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.007156 (E_RNA) where: Base-Base interactions energy: -397.752 where: short stacking energy: -149.689 Base-Backbone interact. energy: 1.395 local terms energy: -156.650059 where: bonds (distance) C4'-P energy: -38.080 bonds (distance) P-C4' energy: -11.584 flat angles C4'-P-C4' energy: -34.933 flat angles P-C4'-P energy: -29.523 tors. eta vs tors. theta energy: -42.531 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 198 Temperature: 1.200000 Total energy: -551.064698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.064698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.064698 (E_RNA) where: Base-Base interactions energy: -393.844 where: short stacking energy: -154.169 Base-Backbone interact. energy: 0.714 local terms energy: -157.934265 where: bonds (distance) C4'-P energy: -38.188 bonds (distance) P-C4' energy: -15.647 flat angles C4'-P-C4' energy: -33.673 flat angles P-C4'-P energy: -25.812 tors. eta vs tors. theta energy: -44.615 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 198 Temperature: 1.250000 Total energy: -552.514042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.514042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.514042 (E_RNA) where: Base-Base interactions energy: -393.588 where: short stacking energy: -151.735 Base-Backbone interact. energy: 1.457 local terms energy: -160.383369 where: bonds (distance) C4'-P energy: -38.374 bonds (distance) P-C4' energy: -15.392 flat angles C4'-P-C4' energy: -33.487 flat angles P-C4'-P energy: -28.168 tors. eta vs tors. theta energy: -44.962 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 198 Temperature: 1.300000 Total energy: -540.627970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.627970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.627970 (E_RNA) where: Base-Base interactions energy: -393.122 where: short stacking energy: -149.045 Base-Backbone interact. energy: 1.453 local terms energy: -148.959106 where: bonds (distance) C4'-P energy: -35.323 bonds (distance) P-C4' energy: -10.691 flat angles C4'-P-C4' energy: -35.707 flat angles P-C4'-P energy: -26.922 tors. eta vs tors. theta energy: -40.315 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 198 Temperature: 1.350000 Total energy: -545.839875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.839875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.839875 (E_RNA) where: Base-Base interactions energy: -387.359 where: short stacking energy: -148.227 Base-Backbone interact. energy: 3.432 local terms energy: -161.913528 where: bonds (distance) C4'-P energy: -37.336 bonds (distance) P-C4' energy: -15.160 flat angles C4'-P-C4' energy: -34.806 flat angles P-C4'-P energy: -29.487 tors. eta vs tors. theta energy: -45.124 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 199 Temperature: 0.900000 Total energy: -558.988979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.988979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.988979 (E_RNA) where: Base-Base interactions energy: -399.218 where: short stacking energy: -160.744 Base-Backbone interact. energy: 1.449 local terms energy: -161.220388 where: bonds (distance) C4'-P energy: -36.758 bonds (distance) P-C4' energy: -14.712 flat angles C4'-P-C4' energy: -35.756 flat angles P-C4'-P energy: -27.155 tors. eta vs tors. theta energy: -46.839 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 199 Temperature: 0.950000 Total energy: -557.731294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.731294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.731294 (E_RNA) where: Base-Base interactions energy: -400.889 where: short stacking energy: -154.527 Base-Backbone interact. energy: 2.685 local terms energy: -159.527555 where: bonds (distance) C4'-P energy: -36.834 bonds (distance) P-C4' energy: -15.396 flat angles C4'-P-C4' energy: -34.830 flat angles P-C4'-P energy: -28.832 tors. eta vs tors. theta energy: -43.635 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 199 Temperature: 1.000000 Total energy: -552.929435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.929435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.929435 (E_RNA) where: Base-Base interactions energy: -392.001 where: short stacking energy: -155.303 Base-Backbone interact. energy: 1.095 local terms energy: -162.023532 where: bonds (distance) C4'-P energy: -39.467 bonds (distance) P-C4' energy: -14.930 flat angles C4'-P-C4' energy: -34.785 flat angles P-C4'-P energy: -28.375 tors. eta vs tors. theta energy: -44.467 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 199 Temperature: 1.050000 Total energy: -548.183000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.183000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.183000 (E_RNA) where: Base-Base interactions energy: -392.065 where: short stacking energy: -144.461 Base-Backbone interact. energy: 1.354 local terms energy: -157.472071 where: bonds (distance) C4'-P energy: -39.645 bonds (distance) P-C4' energy: -14.963 flat angles C4'-P-C4' energy: -34.738 flat angles P-C4'-P energy: -27.038 tors. eta vs tors. theta energy: -41.089 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 199 Temperature: 1.100000 Total energy: -555.565695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.565695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.565695 (E_RNA) where: Base-Base interactions energy: -398.524 where: short stacking energy: -154.960 Base-Backbone interact. energy: 2.052 local terms energy: -159.093607 where: bonds (distance) C4'-P energy: -36.598 bonds (distance) P-C4' energy: -15.650 flat angles C4'-P-C4' energy: -35.167 flat angles P-C4'-P energy: -28.456 tors. eta vs tors. theta energy: -43.221 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 199 Temperature: 1.150000 Total energy: -557.866752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.866752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.866752 (E_RNA) where: Base-Base interactions energy: -398.946 where: short stacking energy: -153.593 Base-Backbone interact. energy: 1.069 local terms energy: -159.989147 where: bonds (distance) C4'-P energy: -37.815 bonds (distance) P-C4' energy: -15.160 flat angles C4'-P-C4' energy: -34.842 flat angles P-C4'-P energy: -28.910 tors. eta vs tors. theta energy: -43.263 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 199 Temperature: 1.200000 Total energy: -551.236163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.236163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.236163 (E_RNA) where: Base-Base interactions energy: -392.175 where: short stacking energy: -152.761 Base-Backbone interact. energy: 1.456 local terms energy: -160.517266 where: bonds (distance) C4'-P energy: -39.769 bonds (distance) P-C4' energy: -14.719 flat angles C4'-P-C4' energy: -35.778 flat angles P-C4'-P energy: -24.516 tors. eta vs tors. theta energy: -45.736 Dist. restrs. and SS energy: 0.000 (S_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: 199 Temperature: 1.250000 Total energy: -541.960195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.960195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.960195 (E_RNA) where: Base-Base interactions energy: -383.080 where: short stacking energy: -145.619 Base-Backbone interact. energy: 1.412 local terms energy: -160.292116 where: bonds (distance) C4'-P energy: -39.049 bonds (distance) P-C4' energy: -13.859 flat angles C4'-P-C4' energy: -35.537 flat angles P-C4'-P energy: -27.969 tors. eta vs tors. theta energy: -43.878 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 199 Temperature: 1.300000 Total energy: -540.751632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.751632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.751632 (E_RNA) where: Base-Base interactions energy: -387.050 where: short stacking energy: -136.760 Base-Backbone interact. energy: 1.439 local terms energy: -155.140539 where: bonds (distance) C4'-P energy: -36.705 bonds (distance) P-C4' energy: -12.690 flat angles C4'-P-C4' energy: -35.681 flat angles P-C4'-P energy: -29.019 tors. eta vs tors. theta energy: -41.046 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 199 Temperature: 1.350000 Total energy: -556.731242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.731242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.731242 (E_RNA) where: Base-Base interactions energy: -405.928 where: short stacking energy: -148.359 Base-Backbone interact. energy: 2.826 local terms energy: -153.629977 where: bonds (distance) C4'-P energy: -34.969 bonds (distance) P-C4' energy: -14.970 flat angles C4'-P-C4' energy: -35.081 flat angles P-C4'-P energy: -28.813 tors. eta vs tors. theta energy: -39.797 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 200 Temperature: 0.900000 Total energy: -554.325446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.325446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.325446 (E_RNA) where: Base-Base interactions energy: -393.918 where: short stacking energy: -152.078 Base-Backbone interact. energy: 1.454 local terms energy: -161.861744 where: bonds (distance) C4'-P energy: -39.281 bonds (distance) P-C4' energy: -14.476 flat angles C4'-P-C4' energy: -35.142 flat angles P-C4'-P energy: -28.231 tors. eta vs tors. theta energy: -44.732 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 200 Temperature: 0.950000 Total energy: -560.953562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.953562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.953562 (E_RNA) where: Base-Base interactions energy: -397.575 where: short stacking energy: -156.651 Base-Backbone interact. energy: -1.213 local terms energy: -162.166048 where: bonds (distance) C4'-P energy: -37.029 bonds (distance) P-C4' energy: -15.424 flat angles C4'-P-C4' energy: -35.632 flat angles P-C4'-P energy: -28.338 tors. eta vs tors. theta energy: -45.744 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 200 Temperature: 1.000000 Total energy: -546.742620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.742620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.742620 (E_RNA) where: Base-Base interactions energy: -391.221 where: short stacking energy: -145.884 Base-Backbone interact. energy: 1.352 local terms energy: -156.873446 where: bonds (distance) C4'-P energy: -38.374 bonds (distance) P-C4' energy: -14.927 flat angles C4'-P-C4' energy: -34.833 flat angles P-C4'-P energy: -28.649 tors. eta vs tors. theta energy: -40.091 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 200 Temperature: 1.050000 Total energy: -556.743515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.743515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.743515 (E_RNA) where: Base-Base interactions energy: -397.591 where: short stacking energy: -152.834 Base-Backbone interact. energy: 1.450 local terms energy: -160.602044 where: bonds (distance) C4'-P energy: -38.519 bonds (distance) P-C4' energy: -15.160 flat angles C4'-P-C4' energy: -35.864 flat angles P-C4'-P energy: -27.901 tors. eta vs tors. theta energy: -43.159 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 200 Temperature: 1.100000 Total energy: -558.871526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.871526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.871526 (E_RNA) where: Base-Base interactions energy: -403.528 where: short stacking energy: -148.601 Base-Backbone interact. energy: 1.396 local terms energy: -156.740354 where: bonds (distance) C4'-P energy: -37.889 bonds (distance) P-C4' energy: -15.135 flat angles C4'-P-C4' energy: -33.570 flat angles P-C4'-P energy: -28.325 tors. eta vs tors. theta energy: -41.822 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 200 Temperature: 1.150000 Total energy: -543.485522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.485522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.485522 (E_RNA) where: Base-Base interactions energy: -385.490 where: short stacking energy: -144.221 Base-Backbone interact. energy: 1.450 local terms energy: -159.445306 where: bonds (distance) C4'-P energy: -39.777 bonds (distance) P-C4' energy: -15.160 flat angles C4'-P-C4' energy: -34.907 flat angles P-C4'-P energy: -28.338 tors. eta vs tors. theta energy: -41.263 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 200 Temperature: 1.200000 Total energy: -548.302835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.302835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.302835 (E_RNA) where: Base-Base interactions energy: -393.668 where: short stacking energy: -151.940 Base-Backbone interact. energy: 1.420 local terms energy: -156.054658 where: bonds (distance) C4'-P energy: -34.346 bonds (distance) P-C4' energy: -14.948 flat angles C4'-P-C4' energy: -36.476 flat angles P-C4'-P energy: -27.872 tors. eta vs tors. theta energy: -42.414 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 200 Temperature: 1.250000 Total energy: -546.483764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.483764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.483764 (E_RNA) where: Base-Base interactions energy: -390.525 where: short stacking energy: -141.836 Base-Backbone interact. energy: 0.792 local terms energy: -156.751690 where: bonds (distance) C4'-P energy: -39.173 bonds (distance) P-C4' energy: -15.156 flat angles C4'-P-C4' energy: -35.351 flat angles P-C4'-P energy: -26.876 tors. eta vs tors. theta energy: -40.196 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 200 Temperature: 1.300000 Total energy: -551.957875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.957875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.957875 (E_RNA) where: Base-Base interactions energy: -390.054 where: short stacking energy: -150.981 Base-Backbone interact. energy: 0.552 local terms energy: -162.456182 where: bonds (distance) C4'-P energy: -39.690 bonds (distance) P-C4' energy: -15.417 flat angles C4'-P-C4' energy: -35.543 flat angles P-C4'-P energy: -28.798 tors. eta vs tors. theta energy: -43.007 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 200 Temperature: 1.350000 Total energy: -538.853484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.853484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.853484 (E_RNA) where: Base-Base interactions energy: -380.861 where: short stacking energy: -143.143 Base-Backbone interact. energy: 1.445 local terms energy: -159.437657 where: bonds (distance) C4'-P energy: -39.661 bonds (distance) P-C4' energy: -15.421 flat angles C4'-P-C4' energy: -34.900 flat angles P-C4'-P energy: -26.862 tors. eta vs tors. theta energy: -42.594 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 201 Temperature: 0.900000 Total energy: -558.164884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.164884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.164884 (E_RNA) where: Base-Base interactions energy: -394.863 where: short stacking energy: -157.772 Base-Backbone interact. energy: 1.444 local terms energy: -164.746461 where: bonds (distance) C4'-P energy: -38.266 bonds (distance) P-C4' energy: -15.657 flat angles C4'-P-C4' energy: -36.414 flat angles P-C4'-P energy: -29.479 tors. eta vs tors. theta energy: -44.930 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 201 Temperature: 0.950000 Total energy: -551.254617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.254617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.254617 (E_RNA) where: Base-Base interactions energy: -391.224 where: short stacking energy: -153.436 Base-Backbone interact. energy: 1.451 local terms energy: -161.482173 where: bonds (distance) C4'-P energy: -39.777 bonds (distance) P-C4' energy: -14.501 flat angles C4'-P-C4' energy: -34.615 flat angles P-C4'-P energy: -28.615 tors. eta vs tors. theta energy: -43.974 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 201 Temperature: 1.000000 Total energy: -557.781054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.781054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.781054 (E_RNA) where: Base-Base interactions energy: -398.872 where: short stacking energy: -149.220 Base-Backbone interact. energy: 1.654 local terms energy: -160.562898 where: bonds (distance) C4'-P energy: -37.078 bonds (distance) P-C4' energy: -15.417 flat angles C4'-P-C4' energy: -36.754 flat angles P-C4'-P energy: -28.620 tors. eta vs tors. theta energy: -42.694 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 201 Temperature: 1.050000 Total energy: -555.528460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.528460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.528460 (E_RNA) where: Base-Base interactions energy: -393.419 where: short stacking energy: -156.763 Base-Backbone interact. energy: 1.434 local terms energy: -163.544195 where: bonds (distance) C4'-P energy: -39.397 bonds (distance) P-C4' energy: -15.392 flat angles C4'-P-C4' energy: -36.447 flat angles P-C4'-P energy: -27.740 tors. eta vs tors. theta energy: -44.568 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 201 Temperature: 1.100000 Total energy: -555.742049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.742049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.742049 (E_RNA) where: Base-Base interactions energy: -396.303 where: short stacking energy: -147.977 Base-Backbone interact. energy: 1.375 local terms energy: -160.813243 where: bonds (distance) C4'-P energy: -39.636 bonds (distance) P-C4' energy: -13.877 flat angles C4'-P-C4' energy: -35.938 flat angles P-C4'-P energy: -27.597 tors. eta vs tors. theta energy: -43.764 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 201 Temperature: 1.150000 Total energy: -552.962717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.962717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.962717 (E_RNA) where: Base-Base interactions energy: -397.657 where: short stacking energy: -151.034 Base-Backbone interact. energy: 1.440 local terms energy: -156.745966 where: bonds (distance) C4'-P energy: -39.405 bonds (distance) P-C4' energy: -11.990 flat angles C4'-P-C4' energy: -35.012 flat angles P-C4'-P energy: -27.479 tors. eta vs tors. theta energy: -42.861 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 201 Temperature: 1.200000 Total energy: -549.928314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.928314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.928314 (E_RNA) where: Base-Base interactions energy: -393.262 where: short stacking energy: -149.613 Base-Backbone interact. energy: 1.448 local terms energy: -158.114546 where: bonds (distance) C4'-P energy: -39.103 bonds (distance) P-C4' energy: -13.663 flat angles C4'-P-C4' energy: -35.931 flat angles P-C4'-P energy: -29.076 tors. eta vs tors. theta energy: -40.342 Dist. restrs. and SS energy: 0.000 (S_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: -545.259855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.259855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.259855 (E_RNA) where: Base-Base interactions energy: -385.431 where: short stacking energy: -149.257 Base-Backbone interact. energy: 0.866 local terms energy: -160.695177 where: bonds (distance) C4'-P energy: -39.128 bonds (distance) P-C4' energy: -12.976 flat angles C4'-P-C4' energy: -35.829 flat angles P-C4'-P energy: -28.865 tors. eta vs tors. theta energy: -43.897 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 201 Temperature: 1.300000 Total energy: -550.629511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.629511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.629511 (E_RNA) where: Base-Base interactions energy: -390.954 where: short stacking energy: -152.405 Base-Backbone interact. energy: 0.599 local terms energy: -160.274147 where: bonds (distance) C4'-P energy: -39.111 bonds (distance) P-C4' energy: -13.877 flat angles C4'-P-C4' energy: -36.115 flat angles P-C4'-P energy: -26.348 tors. eta vs tors. theta energy: -44.823 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 201 Temperature: 1.350000 Total energy: -538.290400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.290400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.290400 (E_RNA) where: Base-Base interactions energy: -385.348 where: short stacking energy: -145.974 Base-Backbone interact. energy: 1.450 local terms energy: -154.392587 where: bonds (distance) C4'-P energy: -36.589 bonds (distance) P-C4' energy: -13.853 flat angles C4'-P-C4' energy: -36.203 flat angles P-C4'-P energy: -27.236 tors. eta vs tors. theta energy: -40.511 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 202 Temperature: 0.900000 Total energy: -559.779584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.779584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.779584 (E_RNA) where: Base-Base interactions energy: -398.034 where: short stacking energy: -154.930 Base-Backbone interact. energy: 1.442 local terms energy: -163.187209 where: bonds (distance) C4'-P energy: -39.475 bonds (distance) P-C4' energy: -14.050 flat angles C4'-P-C4' energy: -36.633 flat angles P-C4'-P energy: -29.550 tors. eta vs tors. theta energy: -43.478 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 202 Temperature: 0.950000 Total energy: -554.955936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.955936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.955936 (E_RNA) where: Base-Base interactions energy: -398.493 where: short stacking energy: -152.795 Base-Backbone interact. energy: 2.545 local terms energy: -159.007335 where: bonds (distance) C4'-P energy: -38.721 bonds (distance) P-C4' energy: -14.875 flat angles C4'-P-C4' energy: -33.654 flat angles P-C4'-P energy: -29.450 tors. eta vs tors. theta energy: -42.308 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 202 Temperature: 1.000000 Total energy: -555.251457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.251457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.251457 (E_RNA) where: Base-Base interactions energy: -394.072 where: short stacking energy: -150.063 Base-Backbone interact. energy: 1.451 local terms energy: -162.630779 where: bonds (distance) C4'-P energy: -38.544 bonds (distance) P-C4' energy: -14.730 flat angles C4'-P-C4' energy: -36.433 flat angles P-C4'-P energy: -27.204 tors. eta vs tors. theta energy: -45.720 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 202 Temperature: 1.050000 Total energy: -559.766439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.766439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.766439 (E_RNA) where: Base-Base interactions energy: -401.236 where: short stacking energy: -146.290 Base-Backbone interact. energy: 0.714 local terms energy: -159.244304 where: bonds (distance) C4'-P energy: -39.227 bonds (distance) P-C4' energy: -14.635 flat angles C4'-P-C4' energy: -35.278 flat angles P-C4'-P energy: -29.004 tors. eta vs tors. theta energy: -41.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 202 Temperature: 1.100000 Total energy: -551.334692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.334692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.334692 (E_RNA) where: Base-Base interactions energy: -394.830 where: short stacking energy: -154.152 Base-Backbone interact. energy: 1.271 local terms energy: -157.775229 where: bonds (distance) C4'-P energy: -38.178 bonds (distance) P-C4' energy: -10.557 flat angles C4'-P-C4' energy: -36.691 flat angles P-C4'-P energy: -29.485 tors. eta vs tors. theta energy: -42.865 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 202 Temperature: 1.150000 Total energy: -552.046305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.046305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.046305 (E_RNA) where: Base-Base interactions energy: -394.591 where: short stacking energy: -149.233 Base-Backbone interact. energy: 0.654 local terms energy: -158.109175 where: bonds (distance) C4'-P energy: -37.977 bonds (distance) P-C4' energy: -15.650 flat angles C4'-P-C4' energy: -34.547 flat angles P-C4'-P energy: -24.157 tors. eta vs tors. theta energy: -45.778 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 202 Temperature: 1.200000 Total energy: -551.571950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.571950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.571950 (E_RNA) where: Base-Base interactions energy: -396.761 where: short stacking energy: -155.219 Base-Backbone interact. energy: 1.454 local terms energy: -156.264912 where: bonds (distance) C4'-P energy: -37.923 bonds (distance) P-C4' energy: -14.346 flat angles C4'-P-C4' energy: -30.685 flat angles P-C4'-P energy: -27.744 tors. eta vs tors. theta energy: -45.567 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 202 Temperature: 1.250000 Total energy: -543.351527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.351527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.351527 (E_RNA) where: Base-Base interactions energy: -391.485 where: short stacking energy: -148.511 Base-Backbone interact. energy: 1.455 local terms energy: -153.321891 where: bonds (distance) C4'-P energy: -37.240 bonds (distance) P-C4' energy: -10.478 flat angles C4'-P-C4' energy: -34.656 flat angles P-C4'-P energy: -27.493 tors. eta vs tors. theta energy: -43.455 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 202 Temperature: 1.300000 Total energy: -539.045014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.045014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.045014 (E_RNA) where: Base-Base interactions energy: -381.411 where: short stacking energy: -143.871 Base-Backbone interact. energy: 1.807 local terms energy: -159.440717 where: bonds (distance) C4'-P energy: -39.984 bonds (distance) P-C4' energy: -14.734 flat angles C4'-P-C4' energy: -35.048 flat angles P-C4'-P energy: -27.546 tors. eta vs tors. theta energy: -42.128 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 202 Temperature: 1.350000 Total energy: -541.100527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.100527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.100527 (E_RNA) where: Base-Base interactions energy: -385.338 where: short stacking energy: -149.334 Base-Backbone interact. energy: 1.457 local terms energy: -157.219231 where: bonds (distance) C4'-P energy: -39.467 bonds (distance) P-C4' energy: -15.160 flat angles C4'-P-C4' energy: -33.816 flat angles P-C4'-P energy: -26.840 tors. eta vs tors. theta energy: -41.936 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 203 Temperature: 0.900000 Total energy: -556.763755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.763755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.763755 (E_RNA) where: Base-Base interactions energy: -398.517 where: short stacking energy: -155.327 Base-Backbone interact. energy: 0.578 local terms energy: -158.824769 where: bonds (distance) C4'-P energy: -37.745 bonds (distance) P-C4' energy: -13.853 flat angles C4'-P-C4' energy: -35.620 flat angles P-C4'-P energy: -28.852 tors. eta vs tors. theta energy: -42.755 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 203 Temperature: 0.950000 Total energy: -558.850148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.850148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.850148 (E_RNA) where: Base-Base interactions energy: -396.093 where: short stacking energy: -156.169 Base-Backbone interact. energy: 1.452 local terms energy: -164.210050 where: bonds (distance) C4'-P energy: -39.699 bonds (distance) P-C4' energy: -14.346 flat angles C4'-P-C4' energy: -35.972 flat angles P-C4'-P energy: -29.437 tors. eta vs tors. theta energy: -44.756 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 203 Temperature: 1.000000 Total energy: -556.933553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.933553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.933553 (E_RNA) where: Base-Base interactions energy: -395.310 where: short stacking energy: -152.707 Base-Backbone interact. energy: 1.009 local terms energy: -162.633376 where: bonds (distance) C4'-P energy: -39.397 bonds (distance) P-C4' energy: -15.160 flat angles C4'-P-C4' energy: -35.554 flat angles P-C4'-P energy: -28.991 tors. eta vs tors. theta energy: -43.532 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 203 Temperature: 1.050000 Total energy: -554.454968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.454968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.454968 (E_RNA) where: Base-Base interactions energy: -400.747 where: short stacking energy: -147.837 Base-Backbone interact. energy: 0.975 local terms energy: -154.682490 where: bonds (distance) C4'-P energy: -37.657 bonds (distance) P-C4' energy: -13.116 flat angles C4'-P-C4' energy: -36.141 flat angles P-C4'-P energy: -27.684 tors. eta vs tors. theta energy: -40.083 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 203 Temperature: 1.100000 Total energy: -557.848520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.848520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.848520 (E_RNA) where: Base-Base interactions energy: -396.058 where: short stacking energy: -151.994 Base-Backbone interact. energy: 1.454 local terms energy: -163.244414 where: bonds (distance) C4'-P energy: -39.459 bonds (distance) P-C4' energy: -15.414 flat angles C4'-P-C4' energy: -36.226 flat angles P-C4'-P energy: -29.315 tors. eta vs tors. theta energy: -42.832 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 203 Temperature: 1.150000 Total energy: -551.957654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.957654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.957654 (E_RNA) where: Base-Base interactions energy: -391.362 where: short stacking energy: -149.675 Base-Backbone interact. energy: 2.408 local terms energy: -163.002990 where: bonds (distance) C4'-P energy: -39.459 bonds (distance) P-C4' energy: -15.417 flat angles C4'-P-C4' energy: -35.255 flat angles P-C4'-P energy: -28.521 tors. eta vs tors. theta energy: -44.351 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 203 Temperature: 1.200000 Total energy: -545.287982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.287982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.287982 (E_RNA) where: Base-Base interactions energy: -392.772 where: short stacking energy: -148.358 Base-Backbone interact. energy: 1.055 local terms energy: -153.570859 where: bonds (distance) C4'-P energy: -38.730 bonds (distance) P-C4' energy: -14.730 flat angles C4'-P-C4' energy: -35.248 flat angles P-C4'-P energy: -24.856 tors. eta vs tors. theta energy: -40.007 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 203 Temperature: 1.250000 Total energy: -550.929959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.929959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.929959 (E_RNA) where: Base-Base interactions energy: -390.917 where: short stacking energy: -148.670 Base-Backbone interact. energy: 1.213 local terms energy: -161.225867 where: bonds (distance) C4'-P energy: -39.823 bonds (distance) P-C4' energy: -15.414 flat angles C4'-P-C4' energy: -36.122 flat angles P-C4'-P energy: -28.470 tors. eta vs tors. theta energy: -41.397 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 203 Temperature: 1.300000 Total energy: -545.640496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.640496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.640496 (E_RNA) where: Base-Base interactions energy: -389.264 where: short stacking energy: -146.574 Base-Backbone interact. energy: 1.388 local terms energy: -157.764656 where: bonds (distance) C4'-P energy: -38.772 bonds (distance) P-C4' energy: -14.352 flat angles C4'-P-C4' energy: -35.571 flat angles P-C4'-P energy: -25.930 tors. eta vs tors. theta energy: -43.139 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 203 Temperature: 1.350000 Total energy: -545.695257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.695257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.695257 (E_RNA) where: Base-Base interactions energy: -389.986 where: short stacking energy: -147.103 Base-Backbone interact. energy: 1.446 local terms energy: -157.154669 where: bonds (distance) C4'-P energy: -37.690 bonds (distance) P-C4' energy: -14.952 flat angles C4'-P-C4' energy: -35.110 flat angles P-C4'-P energy: -27.072 tors. eta vs tors. theta energy: -42.331 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 204 Temperature: 0.900000 Total energy: -565.316851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.316851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.316851 (E_RNA) where: Base-Base interactions energy: -403.801 where: short stacking energy: -154.990 Base-Backbone interact. energy: 1.447 local terms energy: -162.963102 where: bonds (distance) C4'-P energy: -39.297 bonds (distance) P-C4' energy: -15.392 flat angles C4'-P-C4' energy: -36.387 flat angles P-C4'-P energy: -28.294 tors. eta vs tors. theta energy: -43.593 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 204 Temperature: 0.950000 Total energy: -557.426386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.426386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.426386 (E_RNA) where: Base-Base interactions energy: -397.160 where: short stacking energy: -151.621 Base-Backbone interact. energy: 1.156 local terms energy: -161.422836 where: bonds (distance) C4'-P energy: -39.297 bonds (distance) P-C4' energy: -14.712 flat angles C4'-P-C4' energy: -36.484 flat angles P-C4'-P energy: -27.448 tors. eta vs tors. theta energy: -43.481 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 204 Temperature: 1.000000 Total energy: -561.877386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.877386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.877386 (E_RNA) where: Base-Base interactions energy: -400.645 where: short stacking energy: -154.674 Base-Backbone interact. energy: 0.991 local terms energy: -162.223149 where: bonds (distance) C4'-P energy: -39.823 bonds (distance) P-C4' energy: -13.623 flat angles C4'-P-C4' energy: -36.520 flat angles P-C4'-P energy: -29.300 tors. eta vs tors. theta energy: -42.957 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 204 Temperature: 1.050000 Total energy: -563.339153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.339153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.339153 (E_RNA) where: Base-Base interactions energy: -401.992 where: short stacking energy: -153.950 Base-Backbone interact. energy: 0.037 local terms energy: -161.383967 where: bonds (distance) C4'-P energy: -37.778 bonds (distance) P-C4' energy: -14.712 flat angles C4'-P-C4' energy: -36.088 flat angles P-C4'-P energy: -29.456 tors. eta vs tors. theta energy: -43.350 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 204 Temperature: 1.100000 Total energy: -552.718405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.718405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.718405 (E_RNA) where: Base-Base interactions energy: -392.670 where: short stacking energy: -153.517 Base-Backbone interact. energy: 1.204 local terms energy: -161.252265 where: bonds (distance) C4'-P energy: -38.333 bonds (distance) P-C4' energy: -14.963 flat angles C4'-P-C4' energy: -36.318 flat angles P-C4'-P energy: -25.582 tors. eta vs tors. theta energy: -46.056 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 204 Temperature: 1.150000 Total energy: -543.379103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.379103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.379103 (E_RNA) where: Base-Base interactions energy: -388.131 where: short stacking energy: -147.818 Base-Backbone interact. energy: 1.424 local terms energy: -156.672239 where: bonds (distance) C4'-P energy: -39.777 bonds (distance) P-C4' energy: -15.421 flat angles C4'-P-C4' energy: -33.585 flat angles P-C4'-P energy: -25.694 tors. eta vs tors. theta energy: -42.196 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 204 Temperature: 1.200000 Total energy: -548.403937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.403937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.403937 (E_RNA) where: Base-Base interactions energy: -386.727 where: short stacking energy: -150.698 Base-Backbone interact. energy: 1.454 local terms energy: -163.131259 where: bonds (distance) C4'-P energy: -38.622 bonds (distance) P-C4' energy: -15.188 flat angles C4'-P-C4' energy: -35.374 flat angles P-C4'-P energy: -28.919 tors. eta vs tors. theta energy: -45.029 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 204 Temperature: 1.250000 Total energy: -547.889152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.889152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.889152 (E_RNA) where: Base-Base interactions energy: -389.772 where: short stacking energy: -151.723 Base-Backbone interact. energy: 1.301 local terms energy: -159.418495 where: bonds (distance) C4'-P energy: -38.428 bonds (distance) P-C4' energy: -14.973 flat angles C4'-P-C4' energy: -34.047 flat angles P-C4'-P energy: -28.275 tors. eta vs tors. theta energy: -43.696 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 204 Temperature: 1.300000 Total energy: -543.912654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.912654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.912654 (E_RNA) where: Base-Base interactions energy: -387.546 where: short stacking energy: -147.759 Base-Backbone interact. energy: 1.364 local terms energy: -157.730628 where: bonds (distance) C4'-P energy: -38.700 bonds (distance) P-C4' energy: -13.144 flat angles C4'-P-C4' energy: -34.912 flat angles P-C4'-P energy: -27.800 tors. eta vs tors. theta energy: -43.174 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 204 Temperature: 1.350000 Total energy: -545.095833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.095833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.095833 (E_RNA) where: Base-Base interactions energy: -389.612 where: short stacking energy: -148.650 Base-Backbone interact. energy: 0.990 local terms energy: -156.474105 where: bonds (distance) C4'-P energy: -37.463 bonds (distance) P-C4' energy: -14.352 flat angles C4'-P-C4' energy: -35.949 flat angles P-C4'-P energy: -26.895 tors. eta vs tors. theta energy: -41.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 205 Temperature: 0.900000 Total energy: -562.957122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.957122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.957122 (E_RNA) where: Base-Base interactions energy: -400.807 where: short stacking energy: -155.367 Base-Backbone interact. energy: 0.690 local terms energy: -162.840133 where: bonds (distance) C4'-P energy: -39.351 bonds (distance) P-C4' energy: -14.706 flat angles C4'-P-C4' energy: -36.656 flat angles P-C4'-P energy: -29.222 tors. eta vs tors. theta energy: -42.906 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 205 Temperature: 0.950000 Total energy: -555.173267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.173267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.173267 (E_RNA) where: Base-Base interactions energy: -397.534 where: short stacking energy: -151.669 Base-Backbone interact. energy: 1.457 local terms energy: -159.096418 where: bonds (distance) C4'-P energy: -38.888 bonds (distance) P-C4' energy: -14.967 flat angles C4'-P-C4' energy: -34.391 flat angles P-C4'-P energy: -26.915 tors. eta vs tors. theta energy: -43.936 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 205 Temperature: 1.000000 Total energy: -552.566043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.566043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.566043 (E_RNA) where: Base-Base interactions energy: -397.001 where: short stacking energy: -147.178 Base-Backbone interact. energy: 1.454 local terms energy: -157.018968 where: bonds (distance) C4'-P energy: -39.467 bonds (distance) P-C4' energy: -12.859 flat angles C4'-P-C4' energy: -36.255 flat angles P-C4'-P energy: -25.165 tors. eta vs tors. theta energy: -43.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 205 Temperature: 1.050000 Total energy: -555.258629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.258629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.258629 (E_RNA) where: Base-Base interactions energy: -395.803 where: short stacking energy: -151.508 Base-Backbone interact. energy: 1.437 local terms energy: -160.892910 where: bonds (distance) C4'-P energy: -37.609 bonds (distance) P-C4' energy: -15.647 flat angles C4'-P-C4' energy: -36.565 flat angles P-C4'-P energy: -28.861 tors. eta vs tors. theta energy: -42.211 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 205 Temperature: 1.100000 Total energy: -552.049214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.049214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.049214 (E_RNA) where: Base-Base interactions energy: -388.590 where: short stacking energy: -148.359 Base-Backbone interact. energy: 1.456 local terms energy: -164.915370 where: bonds (distance) C4'-P energy: -40.224 bonds (distance) P-C4' energy: -14.381 flat angles C4'-P-C4' energy: -36.500 flat angles P-C4'-P energy: -28.824 tors. eta vs tors. theta energy: -44.987 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 205 Temperature: 1.150000 Total energy: -550.429545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.429545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.429545 (E_RNA) where: Base-Base interactions energy: -390.365 where: short stacking energy: -149.397 Base-Backbone interact. energy: 1.120 local terms energy: -161.185145 where: bonds (distance) C4'-P energy: -39.628 bonds (distance) P-C4' energy: -14.967 flat angles C4'-P-C4' energy: -36.451 flat angles P-C4'-P energy: -28.232 tors. eta vs tors. theta energy: -41.908 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 205 Temperature: 1.200000 Total energy: -550.288502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.288502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.288502 (E_RNA) where: Base-Base interactions energy: -396.178 where: short stacking energy: -145.869 Base-Backbone interact. energy: 1.331 local terms energy: -155.440959 where: bonds (distance) C4'-P energy: -37.140 bonds (distance) P-C4' energy: -15.392 flat angles C4'-P-C4' energy: -34.640 flat angles P-C4'-P energy: -28.779 tors. eta vs tors. theta energy: -39.490 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 205 Temperature: 1.250000 Total energy: -552.423174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.423174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.423174 (E_RNA) where: Base-Base interactions energy: -398.657 where: short stacking energy: -147.768 Base-Backbone interact. energy: 1.450 local terms energy: -155.215449 where: bonds (distance) C4'-P energy: -36.051 bonds (distance) P-C4' energy: -14.719 flat angles C4'-P-C4' energy: -34.612 flat angles P-C4'-P energy: -26.728 tors. eta vs tors. theta energy: -43.105 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 205 Temperature: 1.300000 Total energy: -544.822497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.822497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.822497 (E_RNA) where: Base-Base interactions energy: -389.784 where: short stacking energy: -147.360 Base-Backbone interact. energy: 1.383 local terms energy: -156.421253 where: bonds (distance) C4'-P energy: -36.387 bonds (distance) P-C4' energy: -15.417 flat angles C4'-P-C4' energy: -34.274 flat angles P-C4'-P energy: -26.205 tors. eta vs tors. theta energy: -44.138 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 205 Temperature: 1.350000 Total energy: -542.599639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.599639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.599639 (E_RNA) where: Base-Base interactions energy: -383.503 where: short stacking energy: -144.090 Base-Backbone interact. energy: 1.450 local terms energy: -160.546800 where: bonds (distance) C4'-P energy: -38.738 bonds (distance) P-C4' energy: -14.476 flat angles C4'-P-C4' energy: -35.499 flat angles P-C4'-P energy: -28.475 tors. eta vs tors. theta energy: -43.358 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 206 Temperature: 0.900000 Total energy: -562.979897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.979897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.979897 (E_RNA) where: Base-Base interactions energy: -403.534 where: short stacking energy: -151.223 Base-Backbone interact. energy: 1.332 local terms energy: -160.778577 where: bonds (distance) C4'-P energy: -39.397 bonds (distance) P-C4' energy: -15.417 flat angles C4'-P-C4' energy: -36.410 flat angles P-C4'-P energy: -28.007 tors. eta vs tors. theta energy: -41.547 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 206 Temperature: 0.950000 Total energy: -562.103867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.103867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.103867 (E_RNA) where: Base-Base interactions energy: -401.965 where: short stacking energy: -152.732 Base-Backbone interact. energy: 1.134 local terms energy: -161.272678 where: bonds (distance) C4'-P energy: -38.692 bonds (distance) P-C4' energy: -15.163 flat angles C4'-P-C4' energy: -35.950 flat angles P-C4'-P energy: -28.967 tors. eta vs tors. theta energy: -42.501 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 206 Temperature: 1.000000 Total energy: -550.701100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.701100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.701100 (E_RNA) where: Base-Base interactions energy: -395.170 where: short stacking energy: -152.724 Base-Backbone interact. energy: 1.449 local terms energy: -156.980669 where: bonds (distance) C4'-P energy: -39.512 bonds (distance) P-C4' energy: -14.114 flat angles C4'-P-C4' energy: -35.375 flat angles P-C4'-P energy: -26.513 tors. eta vs tors. theta energy: -41.467 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 206 Temperature: 1.050000 Total energy: -551.540183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.540183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.540183 (E_RNA) where: Base-Base interactions energy: -393.325 where: short stacking energy: -154.634 Base-Backbone interact. energy: 1.595 local terms energy: -159.809906 where: bonds (distance) C4'-P energy: -39.876 bonds (distance) P-C4' energy: -13.939 flat angles C4'-P-C4' energy: -35.046 flat angles P-C4'-P energy: -26.913 tors. eta vs tors. theta energy: -44.036 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 206 Temperature: 1.100000 Total energy: -552.863537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.863537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.863537 (E_RNA) where: Base-Base interactions energy: -393.273 where: short stacking energy: -154.377 Base-Backbone interact. energy: 1.195 local terms energy: -160.785405 where: bonds (distance) C4'-P energy: -37.824 bonds (distance) P-C4' energy: -15.389 flat angles C4'-P-C4' energy: -36.110 flat angles P-C4'-P energy: -27.579 tors. eta vs tors. theta energy: -43.883 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 206 Temperature: 1.150000 Total energy: -554.636659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.636659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.636659 (E_RNA) where: Base-Base interactions energy: -401.642 where: short stacking energy: -155.063 Base-Backbone interact. energy: 1.684 local terms energy: -154.679098 where: bonds (distance) C4'-P energy: -37.897 bonds (distance) P-C4' energy: -12.592 flat angles C4'-P-C4' energy: -34.598 flat angles P-C4'-P energy: -27.664 tors. eta vs tors. theta energy: -41.928 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 206 Temperature: 1.200000 Total energy: -547.062120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.062120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.062120 (E_RNA) where: Base-Base interactions energy: -391.854 where: short stacking energy: -146.740 Base-Backbone interact. energy: 1.411 local terms energy: -156.619191 where: bonds (distance) C4'-P energy: -38.808 bonds (distance) P-C4' energy: -12.595 flat angles C4'-P-C4' energy: -34.083 flat angles P-C4'-P energy: -28.867 tors. eta vs tors. theta energy: -42.266 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 206 Temperature: 1.250000 Total energy: -550.875699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.875699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.875699 (E_RNA) where: Base-Base interactions energy: -390.332 where: short stacking energy: -151.053 Base-Backbone interact. energy: 1.443 local terms energy: -161.986078 where: bonds (distance) C4'-P energy: -38.755 bonds (distance) P-C4' energy: -15.181 flat angles C4'-P-C4' energy: -35.412 flat angles P-C4'-P energy: -28.818 tors. eta vs tors. theta energy: -43.819 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 206 Temperature: 1.300000 Total energy: -546.150115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.150115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.150115 (E_RNA) where: Base-Base interactions energy: -384.429 where: short stacking energy: -148.028 Base-Backbone interact. energy: 1.256 local terms energy: -162.977741 where: bonds (distance) C4'-P energy: -39.413 bonds (distance) P-C4' energy: -15.647 flat angles C4'-P-C4' energy: -34.693 flat angles P-C4'-P energy: -29.130 tors. eta vs tors. theta energy: -44.095 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 206 Temperature: 1.350000 Total energy: -545.466870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.466870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.466870 (E_RNA) where: Base-Base interactions energy: -396.328 where: short stacking energy: -149.665 Base-Backbone interact. energy: 1.359 local terms energy: -150.497900 where: bonds (distance) C4'-P energy: -37.451 bonds (distance) P-C4' energy: -9.060 flat angles C4'-P-C4' energy: -35.720 flat angles P-C4'-P energy: -26.580 tors. eta vs tors. theta energy: -41.686 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 207 Temperature: 0.900000 Total energy: -555.520146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.520146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.520146 (E_RNA) where: Base-Base interactions energy: -396.649 where: short stacking energy: -153.734 Base-Backbone interact. energy: 0.116 local terms energy: -158.987442 where: bonds (distance) C4'-P energy: -39.173 bonds (distance) P-C4' energy: -14.694 flat angles C4'-P-C4' energy: -34.620 flat angles P-C4'-P energy: -29.469 tors. eta vs tors. theta energy: -41.031 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 207 Temperature: 0.950000 Total energy: -559.778668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.778668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.778668 (E_RNA) where: Base-Base interactions energy: -398.785 where: short stacking energy: -154.586 Base-Backbone interact. energy: 1.334 local terms energy: -162.327706 where: bonds (distance) C4'-P energy: -39.574 bonds (distance) P-C4' energy: -15.650 flat angles C4'-P-C4' energy: -35.408 flat angles P-C4'-P energy: -28.667 tors. eta vs tors. theta energy: -43.028 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 207 Temperature: 1.000000 Total energy: -560.216138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.216138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.216138 (E_RNA) where: Base-Base interactions energy: -401.786 where: short stacking energy: -155.505 Base-Backbone interact. energy: 1.425 local terms energy: -159.855860 where: bonds (distance) C4'-P energy: -38.916 bonds (distance) P-C4' energy: -13.663 flat angles C4'-P-C4' energy: -35.104 flat angles P-C4'-P energy: -29.271 tors. eta vs tors. theta energy: -42.902 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 207 Temperature: 1.050000 Total energy: -553.006830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.006830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.006830 (E_RNA) where: Base-Base interactions energy: -390.874 where: short stacking energy: -155.239 Base-Backbone interact. energy: 1.446 local terms energy: -163.579100 where: bonds (distance) C4'-P energy: -39.909 bonds (distance) P-C4' energy: -14.973 flat angles C4'-P-C4' energy: -35.823 flat angles P-C4'-P energy: -26.898 tors. eta vs tors. theta energy: -45.976 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 207 Temperature: 1.100000 Total energy: -547.194047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.194047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.194047 (E_RNA) where: Base-Base interactions energy: -391.349 where: short stacking energy: -149.066 Base-Backbone interact. energy: 1.452 local terms energy: -157.296333 where: bonds (distance) C4'-P energy: -37.579 bonds (distance) P-C4' energy: -14.402 flat angles C4'-P-C4' energy: -36.239 flat angles P-C4'-P energy: -26.856 tors. eta vs tors. theta energy: -42.220 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 207 Temperature: 1.150000 Total energy: -546.590224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.590224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.590224 (E_RNA) where: Base-Base interactions energy: -388.870 where: short stacking energy: -153.760 Base-Backbone interact. energy: 1.540 local terms energy: -159.259321 where: bonds (distance) C4'-P energy: -36.945 bonds (distance) P-C4' energy: -14.970 flat angles C4'-P-C4' energy: -34.595 flat angles P-C4'-P energy: -29.467 tors. eta vs tors. theta energy: -43.281 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 207 Temperature: 1.200000 Total energy: -550.571763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.571763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.571763 (E_RNA) where: Base-Base interactions energy: -394.199 where: short stacking energy: -151.517 Base-Backbone interact. energy: 1.452 local terms energy: -157.824612 where: bonds (distance) C4'-P energy: -39.281 bonds (distance) P-C4' energy: -15.188 flat angles C4'-P-C4' energy: -32.816 flat angles P-C4'-P energy: -26.946 tors. eta vs tors. theta energy: -43.593 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 207 Temperature: 1.250000 Total energy: -554.363718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.363718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.363718 (E_RNA) where: Base-Base interactions energy: -396.756 where: short stacking energy: -151.433 Base-Backbone interact. energy: 1.451 local terms energy: -159.059136 where: bonds (distance) C4'-P energy: -37.591 bonds (distance) P-C4' energy: -14.706 flat angles C4'-P-C4' energy: -36.280 flat angles P-C4'-P energy: -27.425 tors. eta vs tors. theta energy: -43.057 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 207 Temperature: 1.300000 Total energy: -538.277528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.277528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.277528 (E_RNA) where: Base-Base interactions energy: -383.419 where: short stacking energy: -140.938 Base-Backbone interact. energy: 1.450 local terms energy: -156.308723 where: bonds (distance) C4'-P energy: -38.333 bonds (distance) P-C4' energy: -14.448 flat angles C4'-P-C4' energy: -36.477 flat angles P-C4'-P energy: -25.322 tors. eta vs tors. theta energy: -41.730 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 207 Temperature: 1.350000 Total energy: -530.170240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.170240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.170240 (E_RNA) where: Base-Base interactions energy: -378.430 where: short stacking energy: -143.070 Base-Backbone interact. energy: 1.222 local terms energy: -152.962513 where: bonds (distance) C4'-P energy: -37.549 bonds (distance) P-C4' energy: -13.567 flat angles C4'-P-C4' energy: -33.016 flat angles P-C4'-P energy: -29.144 tors. eta vs tors. theta energy: -39.687 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 208 Temperature: 0.900000 Total energy: -549.161013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.161013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.161013 (E_RNA) where: Base-Base interactions energy: -394.682 where: short stacking energy: -147.341 Base-Backbone interact. energy: 2.204 local terms energy: -156.682489 where: bonds (distance) C4'-P energy: -40.117 bonds (distance) P-C4' energy: -14.930 flat angles C4'-P-C4' energy: -34.743 flat angles P-C4'-P energy: -26.483 tors. eta vs tors. theta energy: -40.409 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 208 Temperature: 0.950000 Total energy: -562.071119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.071119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.071119 (E_RNA) where: Base-Base interactions energy: -400.232 where: short stacking energy: -155.013 Base-Backbone interact. energy: 1.315 local terms energy: -163.153644 where: bonds (distance) C4'-P energy: -38.730 bonds (distance) P-C4' energy: -15.417 flat angles C4'-P-C4' energy: -36.354 flat angles P-C4'-P energy: -29.554 tors. eta vs tors. theta energy: -43.099 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 208 Temperature: 1.000000 Total energy: -559.740786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.740786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.740786 (E_RNA) where: Base-Base interactions energy: -401.265 where: short stacking energy: -146.743 Base-Backbone interact. energy: 1.347 local terms energy: -159.822702 where: bonds (distance) C4'-P energy: -39.467 bonds (distance) P-C4' energy: -15.650 flat angles C4'-P-C4' energy: -33.639 flat angles P-C4'-P energy: -27.636 tors. eta vs tors. theta energy: -43.431 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 208 Temperature: 1.050000 Total energy: -550.517634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.517634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.517634 (E_RNA) where: Base-Base interactions energy: -392.797 where: short stacking energy: -151.750 Base-Backbone interact. energy: 1.453 local terms energy: -159.173845 where: bonds (distance) C4'-P energy: -38.891 bonds (distance) P-C4' energy: -15.181 flat angles C4'-P-C4' energy: -35.200 flat angles P-C4'-P energy: -26.612 tors. eta vs tors. theta energy: -43.291 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 208 Temperature: 1.100000 Total energy: -548.961750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.961750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.961750 (E_RNA) where: Base-Base interactions energy: -391.198 where: short stacking energy: -149.931 Base-Backbone interact. energy: 1.621 local terms energy: -159.385561 where: bonds (distance) C4'-P energy: -38.809 bonds (distance) P-C4' energy: -15.135 flat angles C4'-P-C4' energy: -36.046 flat angles P-C4'-P energy: -26.949 tors. eta vs tors. theta energy: -42.447 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 208 Temperature: 1.150000 Total energy: -550.621889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.621889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.621889 (E_RNA) where: Base-Base interactions energy: -393.456 where: short stacking energy: -149.408 Base-Backbone interact. energy: 1.363 local terms energy: -158.529209 where: bonds (distance) C4'-P energy: -38.449 bonds (distance) P-C4' energy: -14.709 flat angles C4'-P-C4' energy: -35.738 flat angles P-C4'-P energy: -27.179 tors. eta vs tors. theta energy: -42.455 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 208 Temperature: 1.200000 Total energy: -538.942751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.942751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.942751 (E_RNA) where: Base-Base interactions energy: -385.570 where: short stacking energy: -144.003 Base-Backbone interact. energy: 1.214 local terms energy: -154.587415 where: bonds (distance) C4'-P energy: -38.730 bonds (distance) P-C4' energy: -13.951 flat angles C4'-P-C4' energy: -34.805 flat angles P-C4'-P energy: -27.405 tors. eta vs tors. theta energy: -39.696 Dist. restrs. and SS energy: 0.000 (S_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: 208 Temperature: 1.250000 Total energy: -549.767246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.767246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.767246 (E_RNA) where: Base-Base interactions energy: -395.977 where: short stacking energy: -151.969 Base-Backbone interact. energy: 0.914 local terms energy: -154.704493 where: bonds (distance) C4'-P energy: -36.805 bonds (distance) P-C4' energy: -13.142 flat angles C4'-P-C4' energy: -34.492 flat angles P-C4'-P energy: -27.909 tors. eta vs tors. theta energy: -42.356 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 208 Temperature: 1.300000 Total energy: -541.599603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.599603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.599603 (E_RNA) where: Base-Base interactions energy: -387.459 where: short stacking energy: -149.050 Base-Backbone interact. energy: 1.454 local terms energy: -155.594494 where: bonds (distance) C4'-P energy: -38.490 bonds (distance) P-C4' energy: -14.715 flat angles C4'-P-C4' energy: -33.147 flat angles P-C4'-P energy: -25.686 tors. eta vs tors. theta energy: -43.557 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 208 Temperature: 1.350000 Total energy: -535.694748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.694748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.694748 (E_RNA) where: Base-Base interactions energy: -380.958 where: short stacking energy: -142.842 Base-Backbone interact. energy: 1.410 local terms energy: -156.146161 where: bonds (distance) C4'-P energy: -36.312 bonds (distance) P-C4' energy: -15.650 flat angles C4'-P-C4' energy: -34.934 flat angles P-C4'-P energy: -28.770 tors. eta vs tors. theta energy: -40.480 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 209 Temperature: 0.900000 Total energy: -556.074266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.074266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.074266 (E_RNA) where: Base-Base interactions energy: -398.803 where: short stacking energy: -152.096 Base-Backbone interact. energy: 1.391 local terms energy: -158.662035 where: bonds (distance) C4'-P energy: -39.769 bonds (distance) P-C4' energy: -14.905 flat angles C4'-P-C4' energy: -34.998 flat angles P-C4'-P energy: -28.139 tors. eta vs tors. theta energy: -40.851 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 209 Temperature: 0.950000 Total energy: -563.287229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.287229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.287229 (E_RNA) where: Base-Base interactions energy: -402.549 where: short stacking energy: -150.104 Base-Backbone interact. energy: 1.438 local terms energy: -162.176399 where: bonds (distance) C4'-P energy: -39.769 bonds (distance) P-C4' energy: -14.902 flat angles C4'-P-C4' energy: -35.754 flat angles P-C4'-P energy: -28.953 tors. eta vs tors. theta energy: -42.798 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 209 Temperature: 1.000000 Total energy: -551.678859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.678859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.678859 (E_RNA) where: Base-Base interactions energy: -391.778 where: short stacking energy: -151.782 Base-Backbone interact. energy: 0.491 local terms energy: -160.391685 where: bonds (distance) C4'-P energy: -38.635 bonds (distance) P-C4' energy: -14.346 flat angles C4'-P-C4' energy: -35.060 flat angles P-C4'-P energy: -29.068 tors. eta vs tors. theta energy: -43.283 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 209 Temperature: 1.050000 Total energy: -550.412908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.412908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.412908 (E_RNA) where: Base-Base interactions energy: -393.574 where: short stacking energy: -148.797 Base-Backbone interact. energy: 1.453 local terms energy: -158.291807 where: bonds (distance) C4'-P energy: -38.933 bonds (distance) P-C4' energy: -15.184 flat angles C4'-P-C4' energy: -34.849 flat angles P-C4'-P energy: -28.211 tors. eta vs tors. theta energy: -41.114 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 209 Temperature: 1.100000 Total energy: -550.107969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.107969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.107969 (E_RNA) where: Base-Base interactions energy: -389.173 where: short stacking energy: -152.301 Base-Backbone interact. energy: 1.290 local terms energy: -162.225395 where: bonds (distance) C4'-P energy: -39.049 bonds (distance) P-C4' energy: -15.424 flat angles C4'-P-C4' energy: -34.734 flat angles P-C4'-P energy: -29.321 tors. eta vs tors. theta energy: -43.698 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 209 Temperature: 1.150000 Total energy: -550.262776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.262776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.262776 (E_RNA) where: Base-Base interactions energy: -390.947 where: short stacking energy: -153.960 Base-Backbone interact. energy: 1.342 local terms energy: -160.657632 where: bonds (distance) C4'-P energy: -37.645 bonds (distance) P-C4' energy: -14.501 flat angles C4'-P-C4' energy: -36.461 flat angles P-C4'-P energy: -28.912 tors. eta vs tors. theta energy: -43.138 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 209 Temperature: 1.200000 Total energy: -546.336356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.336356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.336356 (E_RNA) where: Base-Base interactions energy: -389.545 where: short stacking energy: -149.274 Base-Backbone interact. energy: 1.043 local terms energy: -157.833937 where: bonds (distance) C4'-P energy: -35.843 bonds (distance) P-C4' energy: -14.730 flat angles C4'-P-C4' energy: -35.832 flat angles P-C4'-P energy: -27.135 tors. eta vs tors. theta energy: -44.294 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 209 Temperature: 1.250000 Total energy: -546.506044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.506044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.506044 (E_RNA) where: Base-Base interactions energy: -389.025 where: short stacking energy: -151.026 Base-Backbone interact. energy: 1.365 local terms energy: -158.846031 where: bonds (distance) C4'-P energy: -37.781 bonds (distance) P-C4' energy: -14.927 flat angles C4'-P-C4' energy: -36.074 flat angles P-C4'-P energy: -28.174 tors. eta vs tors. theta energy: -41.890 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 209 Temperature: 1.300000 Total energy: -547.196321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.196321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.196321 (E_RNA) where: Base-Base interactions energy: -393.175 where: short stacking energy: -149.446 Base-Backbone interact. energy: 1.357 local terms energy: -155.378883 where: bonds (distance) C4'-P energy: -37.559 bonds (distance) P-C4' energy: -13.672 flat angles C4'-P-C4' energy: -35.581 flat angles P-C4'-P energy: -27.956 tors. eta vs tors. theta energy: -40.611 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 209 Temperature: 1.350000 Total energy: -538.345243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.345243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.345243 (E_RNA) where: Base-Base interactions energy: -386.333 where: short stacking energy: -148.389 Base-Backbone interact. energy: 1.484 local terms energy: -153.496337 where: bonds (distance) C4'-P energy: -37.301 bonds (distance) P-C4' energy: -13.427 flat angles C4'-P-C4' energy: -35.846 flat angles P-C4'-P energy: -25.083 tors. eta vs tors. theta energy: -41.839 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 210 Temperature: 0.900000 Total energy: -564.335304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.335304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.335304 (E_RNA) where: Base-Base interactions energy: -407.280 where: short stacking energy: -148.651 Base-Backbone interact. energy: -0.141 local terms energy: -156.914144 where: bonds (distance) C4'-P energy: -38.904 bonds (distance) P-C4' energy: -15.184 flat angles C4'-P-C4' energy: -32.174 flat angles P-C4'-P energy: -28.835 tors. eta vs tors. theta energy: -41.817 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 210 Temperature: 0.950000 Total energy: -551.785674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.785674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.785674 (E_RNA) where: Base-Base interactions energy: -394.275 where: short stacking energy: -155.610 Base-Backbone interact. energy: 1.366 local terms energy: -158.876591 where: bonds (distance) C4'-P energy: -40.001 bonds (distance) P-C4' energy: -14.480 flat angles C4'-P-C4' energy: -34.598 flat angles P-C4'-P energy: -25.806 tors. eta vs tors. theta energy: -43.993 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 210 Temperature: 1.000000 Total energy: -540.635944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.635944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.635944 (E_RNA) where: Base-Base interactions energy: -383.987 where: short stacking energy: -141.588 Base-Backbone interact. energy: 1.409 local terms energy: -158.058651 where: bonds (distance) C4'-P energy: -40.108 bonds (distance) P-C4' energy: -15.657 flat angles C4'-P-C4' energy: -35.410 flat angles P-C4'-P energy: -27.935 tors. eta vs tors. theta energy: -38.949 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 210 Temperature: 1.050000 Total energy: -548.303754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.303754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.303754 (E_RNA) where: Base-Base interactions energy: -389.391 where: short stacking energy: -154.033 Base-Backbone interact. energy: 1.454 local terms energy: -160.367241 where: bonds (distance) C4'-P energy: -39.359 bonds (distance) P-C4' energy: -15.163 flat angles C4'-P-C4' energy: -34.111 flat angles P-C4'-P energy: -28.614 tors. eta vs tors. theta energy: -43.121 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 210 Temperature: 1.100000 Total energy: -547.891584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.891584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.891584 (E_RNA) where: Base-Base interactions energy: -392.735 where: short stacking energy: -152.178 Base-Backbone interact. energy: 1.421 local terms energy: -156.577673 where: bonds (distance) C4'-P energy: -37.876 bonds (distance) P-C4' energy: -14.343 flat angles C4'-P-C4' energy: -35.989 flat angles P-C4'-P energy: -25.440 tors. eta vs tors. theta energy: -42.928 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 210 Temperature: 1.150000 Total energy: -542.254729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.254729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.254729 (E_RNA) where: Base-Base interactions energy: -386.111 where: short stacking energy: -146.054 Base-Backbone interact. energy: 1.275 local terms energy: -157.419212 where: bonds (distance) C4'-P energy: -38.286 bonds (distance) P-C4' energy: -15.427 flat angles C4'-P-C4' energy: -35.901 flat angles P-C4'-P energy: -27.829 tors. eta vs tors. theta energy: -39.976 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 210 Temperature: 1.200000 Total energy: -551.175481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.175481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.175481 (E_RNA) where: Base-Base interactions energy: -392.620 where: short stacking energy: -155.413 Base-Backbone interact. energy: 1.394 local terms energy: -159.949571 where: bonds (distance) C4'-P energy: -39.752 bonds (distance) P-C4' energy: -14.022 flat angles C4'-P-C4' energy: -35.082 flat angles P-C4'-P energy: -27.619 tors. eta vs tors. theta energy: -43.475 Dist. restrs. and SS energy: 0.000 (S_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: 210 Temperature: 1.250000 Total energy: -548.791336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.791336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.791336 (E_RNA) where: Base-Base interactions energy: -391.246 where: short stacking energy: -153.067 Base-Backbone interact. energy: 1.454 local terms energy: -158.999207 where: bonds (distance) C4'-P energy: -38.700 bonds (distance) P-C4' energy: -15.399 flat angles C4'-P-C4' energy: -36.093 flat angles P-C4'-P energy: -26.182 tors. eta vs tors. theta energy: -42.625 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 210 Temperature: 1.300000 Total energy: -542.123276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.123276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.123276 (E_RNA) where: Base-Base interactions energy: -393.046 where: short stacking energy: -143.739 Base-Backbone interact. energy: 1.414 local terms energy: -150.490902 where: bonds (distance) C4'-P energy: -38.312 bonds (distance) P-C4' energy: -15.399 flat angles C4'-P-C4' energy: -31.159 flat angles P-C4'-P energy: -28.799 tors. eta vs tors. theta energy: -36.822 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 210 Temperature: 1.350000 Total energy: -538.036230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.036230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.036230 (E_RNA) where: Base-Base interactions energy: -382.207 where: short stacking energy: -142.726 Base-Backbone interact. energy: 1.406 local terms energy: -157.235371 where: bonds (distance) C4'-P energy: -37.690 bonds (distance) P-C4' energy: -15.160 flat angles C4'-P-C4' energy: -35.429 flat angles P-C4'-P energy: -28.472 tors. eta vs tors. theta energy: -40.485 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 211 Temperature: 0.900000 Total energy: -565.673297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.673297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.673297 (E_RNA) where: Base-Base interactions energy: -405.190 where: short stacking energy: -149.355 Base-Backbone interact. energy: 1.356 local terms energy: -161.838595 where: bonds (distance) C4'-P energy: -40.108 bonds (distance) P-C4' energy: -13.859 flat angles C4'-P-C4' energy: -35.792 flat angles P-C4'-P energy: -29.248 tors. eta vs tors. theta energy: -42.830 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 211 Temperature: 0.950000 Total energy: -551.665483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.665483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.665483 (E_RNA) where: Base-Base interactions energy: -397.392 where: short stacking energy: -146.528 Base-Backbone interact. energy: 1.345 local terms energy: -155.619084 where: bonds (distance) C4'-P energy: -39.057 bonds (distance) P-C4' energy: -15.184 flat angles C4'-P-C4' energy: -35.974 flat angles P-C4'-P energy: -24.253 tors. eta vs tors. theta energy: -41.150 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 211 Temperature: 1.000000 Total energy: -550.407571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.407571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.407571 (E_RNA) where: Base-Base interactions energy: -392.862 where: short stacking energy: -149.984 Base-Backbone interact. energy: 2.658 local terms energy: -160.203307 where: bonds (distance) C4'-P energy: -37.753 bonds (distance) P-C4' energy: -15.653 flat angles C4'-P-C4' energy: -36.521 flat angles P-C4'-P energy: -28.670 tors. eta vs tors. theta energy: -41.605 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 211 Temperature: 1.050000 Total energy: -555.429979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.429979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.429979 (E_RNA) where: Base-Base interactions energy: -393.248 where: short stacking energy: -154.357 Base-Backbone interact. energy: 1.457 local terms energy: -163.639164 where: bonds (distance) C4'-P energy: -39.876 bonds (distance) P-C4' energy: -15.389 flat angles C4'-P-C4' energy: -34.832 flat angles P-C4'-P energy: -28.339 tors. eta vs tors. theta energy: -45.202 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 211 Temperature: 1.100000 Total energy: -547.658045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.658045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.658045 (E_RNA) where: Base-Base interactions energy: -390.431 where: short stacking energy: -151.635 Base-Backbone interact. energy: 1.446 local terms energy: -158.673701 where: bonds (distance) C4'-P energy: -36.742 bonds (distance) P-C4' energy: -11.859 flat angles C4'-P-C4' energy: -36.126 flat angles P-C4'-P energy: -28.956 tors. eta vs tors. theta energy: -44.991 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 211 Temperature: 1.150000 Total energy: -563.640435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.640435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.640435 (E_RNA) where: Base-Base interactions energy: -402.278 where: short stacking energy: -151.492 Base-Backbone interact. energy: 0.575 local terms energy: -161.937343 where: bonds (distance) C4'-P energy: -39.363 bonds (distance) P-C4' energy: -14.734 flat angles C4'-P-C4' energy: -36.343 flat angles P-C4'-P energy: -28.608 tors. eta vs tors. theta energy: -42.889 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 211 Temperature: 1.200000 Total energy: -541.940698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.940698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.940698 (E_RNA) where: Base-Base interactions energy: -384.615 where: short stacking energy: -139.403 Base-Backbone interact. energy: 1.371 local terms energy: -158.696802 where: bonds (distance) C4'-P energy: -39.314 bonds (distance) P-C4' energy: -13.881 flat angles C4'-P-C4' energy: -35.076 flat angles P-C4'-P energy: -28.882 tors. eta vs tors. theta energy: -41.545 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 211 Temperature: 1.250000 Total energy: -540.748559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.748559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.748559 (E_RNA) where: Base-Base interactions energy: -388.844 where: short stacking energy: -150.822 Base-Backbone interact. energy: 1.409 local terms energy: -153.313586 where: bonds (distance) C4'-P energy: -37.147 bonds (distance) P-C4' energy: -15.421 flat angles C4'-P-C4' energy: -35.281 flat angles P-C4'-P energy: -24.521 tors. eta vs tors. theta energy: -40.944 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 211 Temperature: 1.300000 Total energy: -538.357466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.357466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.357466 (E_RNA) where: Base-Base interactions energy: -380.988 where: short stacking energy: -145.370 Base-Backbone interact. energy: 1.363 local terms energy: -158.731868 where: bonds (distance) C4'-P energy: -38.544 bonds (distance) P-C4' energy: -15.421 flat angles C4'-P-C4' energy: -34.646 flat angles P-C4'-P energy: -29.635 tors. eta vs tors. theta energy: -40.487 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 211 Temperature: 1.350000 Total energy: -542.154265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.154265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.154265 (E_RNA) where: Base-Base interactions energy: -383.489 where: short stacking energy: -146.830 Base-Backbone interact. energy: 1.456 local terms energy: -160.121882 where: bonds (distance) C4'-P energy: -39.512 bonds (distance) P-C4' energy: -15.135 flat angles C4'-P-C4' energy: -34.700 flat angles P-C4'-P energy: -28.447 tors. eta vs tors. theta energy: -42.327 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 212 Temperature: 0.900000 Total energy: -564.331743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.331743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.331743 (E_RNA) where: Base-Base interactions energy: -405.340 where: short stacking energy: -149.067 Base-Backbone interact. energy: 1.424 local terms energy: -160.415334 where: bonds (distance) C4'-P energy: -39.263 bonds (distance) P-C4' energy: -14.286 flat angles C4'-P-C4' energy: -35.584 flat angles P-C4'-P energy: -27.498 tors. eta vs tors. theta energy: -43.783 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 212 Temperature: 0.950000 Total energy: -551.222234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.222234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.222234 (E_RNA) where: Base-Base interactions energy: -391.898 where: short stacking energy: -152.858 Base-Backbone interact. energy: 1.446 local terms energy: -160.769788 where: bonds (distance) C4'-P energy: -39.690 bonds (distance) P-C4' energy: -14.905 flat angles C4'-P-C4' energy: -36.043 flat angles P-C4'-P energy: -26.387 tors. eta vs tors. theta energy: -43.744 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 212 Temperature: 1.000000 Total energy: -552.251860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.251860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.251860 (E_RNA) where: Base-Base interactions energy: -394.532 where: short stacking energy: -149.346 Base-Backbone interact. energy: 1.398 local terms energy: -159.118029 where: bonds (distance) C4'-P energy: -39.119 bonds (distance) P-C4' energy: -12.911 flat angles C4'-P-C4' energy: -35.104 flat angles P-C4'-P energy: -28.645 tors. eta vs tors. theta energy: -43.338 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 212 Temperature: 1.050000 Total energy: -551.849109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.849109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.849109 (E_RNA) where: Base-Base interactions energy: -395.384 where: short stacking energy: -153.048 Base-Backbone interact. energy: 1.452 local terms energy: -157.917317 where: bonds (distance) C4'-P energy: -38.170 bonds (distance) P-C4' energy: -14.967 flat angles C4'-P-C4' energy: -36.308 flat angles P-C4'-P energy: -26.187 tors. eta vs tors. theta energy: -42.286 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 212 Temperature: 1.100000 Total energy: -558.063277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.063277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.063277 (E_RNA) where: Base-Base interactions energy: -401.966 where: short stacking energy: -150.609 Base-Backbone interact. energy: 1.437 local terms energy: -157.534324 where: bonds (distance) C4'-P energy: -38.863 bonds (distance) P-C4' energy: -13.645 flat angles C4'-P-C4' energy: -33.434 flat angles P-C4'-P energy: -28.525 tors. eta vs tors. theta energy: -43.067 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 212 Temperature: 1.150000 Total energy: -543.824990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.824990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.824990 (E_RNA) where: Base-Base interactions energy: -385.346 where: short stacking energy: -149.684 Base-Backbone interact. energy: 1.434 local terms energy: -159.912891 where: bonds (distance) C4'-P energy: -38.659 bonds (distance) P-C4' energy: -14.346 flat angles C4'-P-C4' energy: -35.817 flat angles P-C4'-P energy: -28.175 tors. eta vs tors. theta energy: -42.915 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 212 Temperature: 1.200000 Total energy: -539.508317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.508317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.508317 (E_RNA) where: Base-Base interactions energy: -384.576 where: short stacking energy: -142.765 Base-Backbone interact. energy: 1.453 local terms energy: -156.385492 where: bonds (distance) C4'-P energy: -37.661 bonds (distance) P-C4' energy: -14.473 flat angles C4'-P-C4' energy: -34.387 flat angles P-C4'-P energy: -25.569 tors. eta vs tors. theta energy: -44.296 Dist. restrs. and SS energy: 0.000 (S_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: 212 Temperature: 1.250000 Total energy: -548.397487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.397487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.397487 (E_RNA) where: Base-Base interactions energy: -389.397 where: short stacking energy: -152.864 Base-Backbone interact. energy: 0.925 local terms energy: -159.925531 where: bonds (distance) C4'-P energy: -38.436 bonds (distance) P-C4' energy: -15.188 flat angles C4'-P-C4' energy: -33.565 flat angles P-C4'-P energy: -29.391 tors. eta vs tors. theta energy: -43.346 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 212 Temperature: 1.300000 Total energy: -543.458433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.458433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.458433 (E_RNA) where: Base-Base interactions energy: -387.788 where: short stacking energy: -149.555 Base-Backbone interact. energy: 1.378 local terms energy: -157.048594 where: bonds (distance) C4'-P energy: -39.769 bonds (distance) P-C4' energy: -15.142 flat angles C4'-P-C4' energy: -33.307 flat angles P-C4'-P energy: -27.145 tors. eta vs tors. theta energy: -41.687 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 212 Temperature: 1.350000 Total energy: -538.781247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.781247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.781247 (E_RNA) where: Base-Base interactions energy: -386.996 where: short stacking energy: -141.640 Base-Backbone interact. energy: 1.299 local terms energy: -153.084122 where: bonds (distance) C4'-P energy: -39.769 bonds (distance) P-C4' energy: -15.392 flat angles C4'-P-C4' energy: -33.286 flat angles P-C4'-P energy: -26.718 tors. eta vs tors. theta energy: -37.918 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 213 Temperature: 0.900000 Total energy: -564.387527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.387527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.387527 (E_RNA) where: Base-Base interactions energy: -406.197 where: short stacking energy: -147.533 Base-Backbone interact. energy: 1.352 local terms energy: -159.542672 where: bonds (distance) C4'-P energy: -38.891 bonds (distance) P-C4' energy: -14.433 flat angles C4'-P-C4' energy: -36.178 flat angles P-C4'-P energy: -28.452 tors. eta vs tors. theta energy: -41.589 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 213 Temperature: 0.950000 Total energy: -556.851179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.851179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.851179 (E_RNA) where: Base-Base interactions energy: -398.110 where: short stacking energy: -154.210 Base-Backbone interact. energy: 1.444 local terms energy: -160.184381 where: bonds (distance) C4'-P energy: -38.742 bonds (distance) P-C4' energy: -15.160 flat angles C4'-P-C4' energy: -34.808 flat angles P-C4'-P energy: -28.040 tors. eta vs tors. theta energy: -43.434 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 213 Temperature: 1.000000 Total energy: -557.998311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.998311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.998311 (E_RNA) where: Base-Base interactions energy: -394.094 where: short stacking energy: -156.497 Base-Backbone interact. energy: 1.454 local terms energy: -165.358792 where: bonds (distance) C4'-P energy: -39.467 bonds (distance) P-C4' energy: -15.184 flat angles C4'-P-C4' energy: -35.239 flat angles P-C4'-P energy: -29.292 tors. eta vs tors. theta energy: -46.176 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 213 Temperature: 1.050000 Total energy: -556.902647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.902647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.902647 (E_RNA) where: Base-Base interactions energy: -398.333 where: short stacking energy: -152.561 Base-Backbone interact. energy: 1.198 local terms energy: -159.767633 where: bonds (distance) C4'-P energy: -38.117 bonds (distance) P-C4' energy: -15.424 flat angles C4'-P-C4' energy: -34.959 flat angles P-C4'-P energy: -27.560 tors. eta vs tors. theta energy: -43.708 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 213 Temperature: 1.100000 Total energy: -549.292584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.292584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.292584 (E_RNA) where: Base-Base interactions energy: -389.397 where: short stacking energy: -153.393 Base-Backbone interact. energy: 1.415 local terms energy: -161.310452 where: bonds (distance) C4'-P energy: -39.066 bonds (distance) P-C4' energy: -15.421 flat angles C4'-P-C4' energy: -35.126 flat angles P-C4'-P energy: -27.804 tors. eta vs tors. theta energy: -43.894 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 213 Temperature: 1.150000 Total energy: -553.403090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.403090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.403090 (E_RNA) where: Base-Base interactions energy: -394.639 where: short stacking energy: -156.867 Base-Backbone interact. energy: 1.457 local terms energy: -160.221331 where: bonds (distance) C4'-P energy: -39.066 bonds (distance) P-C4' energy: -14.923 flat angles C4'-P-C4' energy: -33.244 flat angles P-C4'-P energy: -27.746 tors. eta vs tors. theta energy: -45.242 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 213 Temperature: 1.200000 Total energy: -554.638952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.638952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.638952 (E_RNA) where: Base-Base interactions energy: -397.545 where: short stacking energy: -153.698 Base-Backbone interact. energy: 0.540 local terms energy: -157.633224 where: bonds (distance) C4'-P energy: -36.900 bonds (distance) P-C4' energy: -15.160 flat angles C4'-P-C4' energy: -34.524 flat angles P-C4'-P energy: -28.649 tors. eta vs tors. theta energy: -42.401 Dist. restrs. and SS energy: 0.000 (S_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: 213 Temperature: 1.250000 Total energy: -540.871376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.871376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.871376 (E_RNA) where: Base-Base interactions energy: -381.402 where: short stacking energy: -144.841 Base-Backbone interact. energy: 1.445 local terms energy: -160.914173 where: bonds (distance) C4'-P energy: -39.343 bonds (distance) P-C4' energy: -14.691 flat angles C4'-P-C4' energy: -34.762 flat angles P-C4'-P energy: -29.184 tors. eta vs tors. theta energy: -42.934 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 213 Temperature: 1.300000 Total energy: -547.503524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.503524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.503524 (E_RNA) where: Base-Base interactions energy: -390.587 where: short stacking energy: -153.838 Base-Backbone interact. energy: 1.347 local terms energy: -158.263451 where: bonds (distance) C4'-P energy: -39.475 bonds (distance) P-C4' energy: -13.663 flat angles C4'-P-C4' energy: -33.753 flat angles P-C4'-P energy: -29.018 tors. eta vs tors. theta energy: -42.354 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 213 Temperature: 1.350000 Total energy: -540.880964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.880964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.880964 (E_RNA) where: Base-Base interactions energy: -384.116 where: short stacking energy: -141.779 Base-Backbone interact. energy: 1.013 local terms energy: -157.778305 where: bonds (distance) C4'-P energy: -39.335 bonds (distance) P-C4' energy: -14.408 flat angles C4'-P-C4' energy: -34.481 flat angles P-C4'-P energy: -29.006 tors. eta vs tors. theta energy: -40.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 214 Temperature: 0.900000 Total energy: -569.894269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.894269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.894269 (E_RNA) where: Base-Base interactions energy: -414.099 where: short stacking energy: -153.954 Base-Backbone interact. energy: 1.963 local terms energy: -157.758651 where: bonds (distance) C4'-P energy: -38.552 bonds (distance) P-C4' energy: -14.638 flat angles C4'-P-C4' energy: -34.187 flat angles P-C4'-P energy: -28.990 tors. eta vs tors. theta energy: -41.392 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 214 Temperature: 0.950000 Total energy: -558.515556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.515556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.515556 (E_RNA) where: Base-Base interactions energy: -403.875 where: short stacking energy: -149.453 Base-Backbone interact. energy: 1.418 local terms energy: -156.058758 where: bonds (distance) C4'-P energy: -39.165 bonds (distance) P-C4' energy: -14.905 flat angles C4'-P-C4' energy: -34.543 flat angles P-C4'-P energy: -25.177 tors. eta vs tors. theta energy: -42.269 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 214 Temperature: 1.000000 Total energy: -560.307488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.307488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.307488 (E_RNA) where: Base-Base interactions energy: -399.557 where: short stacking energy: -151.836 Base-Backbone interact. energy: 1.094 local terms energy: -161.844209 where: bonds (distance) C4'-P energy: -39.359 bonds (distance) P-C4' energy: -14.899 flat angles C4'-P-C4' energy: -35.312 flat angles P-C4'-P energy: -29.444 tors. eta vs tors. theta energy: -42.830 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 214 Temperature: 1.050000 Total energy: -552.329247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.329247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.329247 (E_RNA) where: Base-Base interactions energy: -392.577 where: short stacking energy: -154.745 Base-Backbone interact. energy: 1.457 local terms energy: -161.209590 where: bonds (distance) C4'-P energy: -37.729 bonds (distance) P-C4' energy: -14.076 flat angles C4'-P-C4' energy: -36.504 flat angles P-C4'-P energy: -28.459 tors. eta vs tors. theta energy: -44.442 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 214 Temperature: 1.100000 Total energy: -550.261124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.261124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.261124 (E_RNA) where: Base-Base interactions energy: -390.221 where: short stacking energy: -149.441 Base-Backbone interact. energy: 0.737 local terms energy: -160.777371 where: bonds (distance) C4'-P energy: -40.100 bonds (distance) P-C4' energy: -14.504 flat angles C4'-P-C4' energy: -34.386 flat angles P-C4'-P energy: -28.863 tors. eta vs tors. theta energy: -42.925 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 214 Temperature: 1.150000 Total energy: -556.034366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.034366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.034366 (E_RNA) where: Base-Base interactions energy: -396.527 where: short stacking energy: -154.689 Base-Backbone interact. energy: 2.460 local terms energy: -161.966921 where: bonds (distance) C4'-P energy: -39.343 bonds (distance) P-C4' energy: -15.156 flat angles C4'-P-C4' energy: -35.523 flat angles P-C4'-P energy: -27.358 tors. eta vs tors. theta energy: -44.586 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 214 Temperature: 1.200000 Total energy: -545.133639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.133639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.133639 (E_RNA) where: Base-Base interactions energy: -388.853 where: short stacking energy: -152.923 Base-Backbone interact. energy: 0.916 local terms energy: -157.196489 where: bonds (distance) C4'-P energy: -37.940 bonds (distance) P-C4' energy: -14.114 flat angles C4'-P-C4' energy: -35.535 flat angles P-C4'-P energy: -23.936 tors. eta vs tors. theta energy: -45.672 Dist. restrs. and SS energy: 0.000 (S_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: -547.218653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.218653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.218653 (E_RNA) where: Base-Base interactions energy: -395.202 where: short stacking energy: -148.898 Base-Backbone interact. energy: 1.451 local terms energy: -153.466971 where: bonds (distance) C4'-P energy: -38.411 bonds (distance) P-C4' energy: -11.970 flat angles C4'-P-C4' energy: -36.007 flat angles P-C4'-P energy: -26.625 tors. eta vs tors. theta energy: -40.454 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 214 Temperature: 1.300000 Total energy: -546.555186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.555186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.555186 (E_RNA) where: Base-Base interactions energy: -392.308 where: short stacking energy: -145.445 Base-Backbone interact. energy: 3.531 local terms energy: -157.778205 where: bonds (distance) C4'-P energy: -37.930 bonds (distance) P-C4' energy: -14.350 flat angles C4'-P-C4' energy: -36.162 flat angles P-C4'-P energy: -28.076 tors. eta vs tors. theta energy: -41.260 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 214 Temperature: 1.350000 Total energy: -536.488472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.488472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.488472 (E_RNA) where: Base-Base interactions energy: -384.273 where: short stacking energy: -139.568 Base-Backbone interact. energy: 1.351 local terms energy: -153.566446 where: bonds (distance) C4'-P energy: -39.645 bonds (distance) P-C4' energy: -15.138 flat angles C4'-P-C4' energy: -35.180 flat angles P-C4'-P energy: -27.240 tors. eta vs tors. theta energy: -36.364 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 215 Temperature: 0.900000 Total energy: -568.809324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.809324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.809324 (E_RNA) where: Base-Base interactions energy: -409.282 where: short stacking energy: -151.246 Base-Backbone interact. energy: 1.386 local terms energy: -160.913431 where: bonds (distance) C4'-P energy: -39.139 bonds (distance) P-C4' energy: -14.902 flat angles C4'-P-C4' energy: -35.555 flat angles P-C4'-P energy: -28.566 tors. eta vs tors. theta energy: -42.752 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 215 Temperature: 0.950000 Total energy: -556.349428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.349428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.349428 (E_RNA) where: Base-Base interactions energy: -396.465 where: short stacking energy: -156.949 Base-Backbone interact. energy: 1.348 local terms energy: -161.232546 where: bonds (distance) C4'-P energy: -38.818 bonds (distance) P-C4' energy: -15.650 flat angles C4'-P-C4' energy: -35.662 flat angles P-C4'-P energy: -27.290 tors. eta vs tors. theta energy: -43.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 215 Temperature: 1.000000 Total energy: -554.334069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.334069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.334069 (E_RNA) where: Base-Base interactions energy: -392.971 where: short stacking energy: -154.450 Base-Backbone interact. energy: -0.796 local terms energy: -160.567431 where: bonds (distance) C4'-P energy: -38.630 bonds (distance) P-C4' energy: -14.476 flat angles C4'-P-C4' energy: -34.913 flat angles P-C4'-P energy: -26.385 tors. eta vs tors. theta energy: -46.163 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 215 Temperature: 1.050000 Total energy: -556.187759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.187759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.187759 (E_RNA) where: Base-Base interactions energy: -395.584 where: short stacking energy: -147.690 Base-Backbone interact. energy: 1.627 local terms energy: -162.230886 where: bonds (distance) C4'-P energy: -39.475 bonds (distance) P-C4' energy: -15.417 flat angles C4'-P-C4' energy: -34.836 flat angles P-C4'-P energy: -28.728 tors. eta vs tors. theta energy: -43.775 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 215 Temperature: 1.100000 Total energy: -555.686555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.686555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.686555 (E_RNA) where: Base-Base interactions energy: -395.282 where: short stacking energy: -153.202 Base-Backbone interact. energy: 1.081 local terms energy: -161.485489 where: bonds (distance) C4'-P energy: -39.645 bonds (distance) P-C4' energy: -14.744 flat angles C4'-P-C4' energy: -35.135 flat angles P-C4'-P energy: -28.848 tors. eta vs tors. theta energy: -43.114 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 215 Temperature: 1.150000 Total energy: -555.053646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.053646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.053646 (E_RNA) where: Base-Base interactions energy: -396.781 where: short stacking energy: -158.646 Base-Backbone interact. energy: 2.270 local terms energy: -160.542601 where: bonds (distance) C4'-P energy: -36.204 bonds (distance) P-C4' energy: -13.567 flat angles C4'-P-C4' energy: -35.881 flat angles P-C4'-P energy: -27.689 tors. eta vs tors. theta energy: -47.201 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 215 Temperature: 1.200000 Total energy: -543.420365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.420365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.420365 (E_RNA) where: Base-Base interactions energy: -391.489 where: short stacking energy: -142.193 Base-Backbone interact. energy: 1.448 local terms energy: -153.378575 where: bonds (distance) C4'-P energy: -39.760 bonds (distance) P-C4' energy: -12.718 flat angles C4'-P-C4' energy: -34.794 flat angles P-C4'-P energy: -28.783 tors. eta vs tors. theta energy: -37.323 Dist. restrs. and SS energy: 0.000 (S_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: 215 Temperature: 1.250000 Total energy: -553.402842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.402842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.402842 (E_RNA) where: Base-Base interactions energy: -393.860 where: short stacking energy: -150.305 Base-Backbone interact. energy: 1.406 local terms energy: -160.948767 where: bonds (distance) C4'-P energy: -39.289 bonds (distance) P-C4' energy: -15.181 flat angles C4'-P-C4' energy: -35.265 flat angles P-C4'-P energy: -26.679 tors. eta vs tors. theta energy: -44.535 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 215 Temperature: 1.300000 Total energy: -545.233196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.233196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.233196 (E_RNA) where: Base-Base interactions energy: -391.089 where: short stacking energy: -148.327 Base-Backbone interact. energy: 1.280 local terms energy: -155.423590 where: bonds (distance) C4'-P energy: -39.281 bonds (distance) P-C4' energy: -13.719 flat angles C4'-P-C4' energy: -34.000 flat angles P-C4'-P energy: -26.248 tors. eta vs tors. theta energy: -42.177 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 215 Temperature: 1.350000 Total energy: -548.660967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.660967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.660967 (E_RNA) where: Base-Base interactions energy: -392.224 where: short stacking energy: -151.142 Base-Backbone interact. energy: 1.452 local terms energy: -157.888980 where: bonds (distance) C4'-P energy: -39.521 bonds (distance) P-C4' energy: -15.424 flat angles C4'-P-C4' energy: -36.387 flat angles P-C4'-P energy: -26.906 tors. eta vs tors. theta energy: -39.652 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 216 Temperature: 0.900000 Total energy: -569.749982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.749982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.749982 (E_RNA) where: Base-Base interactions energy: -414.118 where: short stacking energy: -152.705 Base-Backbone interact. energy: 1.369 local terms energy: -157.001801 where: bonds (distance) C4'-P energy: -37.016 bonds (distance) P-C4' energy: -15.417 flat angles C4'-P-C4' energy: -34.759 flat angles P-C4'-P energy: -28.823 tors. eta vs tors. theta energy: -40.987 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 216 Temperature: 0.950000 Total energy: -556.517454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.517454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.517454 (E_RNA) where: Base-Base interactions energy: -395.911 where: short stacking energy: -150.415 Base-Backbone interact. energy: 1.396 local terms energy: -162.002914 where: bonds (distance) C4'-P energy: -38.635 bonds (distance) P-C4' energy: -15.163 flat angles C4'-P-C4' energy: -36.114 flat angles P-C4'-P energy: -27.074 tors. eta vs tors. theta energy: -45.017 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 216 Temperature: 1.000000 Total energy: -557.661457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.661457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.661457 (E_RNA) where: Base-Base interactions energy: -391.769 where: short stacking energy: -156.148 Base-Backbone interact. energy: -1.167 local terms energy: -164.725428 where: bonds (distance) C4'-P energy: -39.040 bonds (distance) P-C4' energy: -14.923 flat angles C4'-P-C4' energy: -34.525 flat angles P-C4'-P energy: -29.023 tors. eta vs tors. theta energy: -47.215 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 216 Temperature: 1.050000 Total energy: -557.725783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.725783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.725783 (E_RNA) where: Base-Base interactions energy: -399.970 where: short stacking energy: -149.043 Base-Backbone interact. energy: 0.670 local terms energy: -158.425157 where: bonds (distance) C4'-P energy: -38.519 bonds (distance) P-C4' energy: -15.184 flat angles C4'-P-C4' energy: -34.024 flat angles P-C4'-P energy: -28.163 tors. eta vs tors. theta energy: -42.535 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 216 Temperature: 1.100000 Total energy: -559.474737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.474737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.474737 (E_RNA) where: Base-Base interactions energy: -397.857 where: short stacking energy: -155.164 Base-Backbone interact. energy: 1.091 local terms energy: -162.708448 where: bonds (distance) C4'-P energy: -38.552 bonds (distance) P-C4' energy: -15.417 flat angles C4'-P-C4' energy: -35.163 flat angles P-C4'-P energy: -26.760 tors. eta vs tors. theta energy: -46.816 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 216 Temperature: 1.150000 Total energy: -546.668749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.668749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.668749 (E_RNA) where: Base-Base interactions energy: -391.874 where: short stacking energy: -146.533 Base-Backbone interact. energy: 1.455 local terms energy: -156.249818 where: bonds (distance) C4'-P energy: -39.281 bonds (distance) P-C4' energy: -13.144 flat angles C4'-P-C4' energy: -35.569 flat angles P-C4'-P energy: -28.470 tors. eta vs tors. theta energy: -39.786 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 216 Temperature: 1.200000 Total energy: -555.819021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.819021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.819021 (E_RNA) where: Base-Base interactions energy: -398.234 where: short stacking energy: -151.168 Base-Backbone interact. energy: 1.451 local terms energy: -159.036307 where: bonds (distance) C4'-P energy: -38.155 bonds (distance) P-C4' energy: -14.498 flat angles C4'-P-C4' energy: -35.884 flat angles P-C4'-P energy: -27.180 tors. eta vs tors. theta energy: -43.320 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 216 Temperature: 1.250000 Total energy: -552.702542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.702542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.702542 (E_RNA) where: Base-Base interactions energy: -391.660 where: short stacking energy: -154.509 Base-Backbone interact. energy: 1.395 local terms energy: -162.437237 where: bonds (distance) C4'-P energy: -39.297 bonds (distance) P-C4' energy: -14.498 flat angles C4'-P-C4' energy: -36.413 flat angles P-C4'-P energy: -27.773 tors. eta vs tors. theta energy: -44.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 216 Temperature: 1.300000 Total energy: -543.175915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.175915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.175915 (E_RNA) where: Base-Base interactions energy: -387.218 where: short stacking energy: -152.818 Base-Backbone interact. energy: 1.357 local terms energy: -157.314492 where: bonds (distance) C4'-P energy: -37.451 bonds (distance) P-C4' energy: -14.709 flat angles C4'-P-C4' energy: -32.969 flat angles P-C4'-P energy: -29.491 tors. eta vs tors. theta energy: -42.694 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 216 Temperature: 1.350000 Total energy: -550.314495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.314495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.314495 (E_RNA) where: Base-Base interactions energy: -388.430 where: short stacking energy: -153.572 Base-Backbone interact. energy: 1.417 local terms energy: -163.300939 where: bonds (distance) C4'-P energy: -39.521 bonds (distance) P-C4' energy: -13.046 flat angles C4'-P-C4' energy: -36.112 flat angles P-C4'-P energy: -28.931 tors. eta vs tors. theta energy: -45.691 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 217 Temperature: 0.900000 Total energy: -567.525364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.525364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.525364 (E_RNA) where: Base-Base interactions energy: -408.263 where: short stacking energy: -149.782 Base-Backbone interact. energy: 1.192 local terms energy: -160.454294 where: bonds (distance) C4'-P energy: -38.001 bonds (distance) P-C4' energy: -14.923 flat angles C4'-P-C4' energy: -35.830 flat angles P-C4'-P energy: -28.722 tors. eta vs tors. theta energy: -42.979 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 217 Temperature: 0.950000 Total energy: -560.028111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.028111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.028111 (E_RNA) where: Base-Base interactions energy: -403.367 where: short stacking energy: -155.417 Base-Backbone interact. energy: 0.888 local terms energy: -157.548927 where: bonds (distance) C4'-P energy: -38.858 bonds (distance) P-C4' energy: -13.623 flat angles C4'-P-C4' energy: -34.488 flat angles P-C4'-P energy: -27.707 tors. eta vs tors. theta energy: -42.873 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 217 Temperature: 1.000000 Total energy: -557.119964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.119964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.119964 (E_RNA) where: Base-Base interactions energy: -394.029 where: short stacking energy: -156.274 Base-Backbone interact. energy: 1.453 local terms energy: -164.543667 where: bonds (distance) C4'-P energy: -37.533 bonds (distance) P-C4' energy: -15.414 flat angles C4'-P-C4' energy: -35.717 flat angles P-C4'-P energy: -29.047 tors. eta vs tors. theta energy: -46.833 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 217 Temperature: 1.050000 Total energy: -552.950864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.950864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.950864 (E_RNA) where: Base-Base interactions energy: -396.996 where: short stacking energy: -153.307 Base-Backbone interact. energy: 1.454 local terms energy: -157.409086 where: bonds (distance) C4'-P energy: -37.744 bonds (distance) P-C4' energy: -14.451 flat angles C4'-P-C4' energy: -35.958 flat angles P-C4'-P energy: -25.641 tors. eta vs tors. theta energy: -43.615 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 217 Temperature: 1.100000 Total energy: -553.278012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.278012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.278012 (E_RNA) where: Base-Base interactions energy: -394.749 where: short stacking energy: -154.697 Base-Backbone interact. energy: 1.403 local terms energy: -159.932207 where: bonds (distance) C4'-P energy: -37.062 bonds (distance) P-C4' energy: -15.424 flat angles C4'-P-C4' energy: -33.810 flat angles P-C4'-P energy: -28.700 tors. eta vs tors. theta energy: -44.936 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 217 Temperature: 1.150000 Total energy: -544.961254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.961254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.961254 (E_RNA) where: Base-Base interactions energy: -389.334 where: short stacking energy: -152.778 Base-Backbone interact. energy: 1.414 local terms energy: -157.040575 where: bonds (distance) C4'-P energy: -38.635 bonds (distance) P-C4' energy: -12.244 flat angles C4'-P-C4' energy: -35.192 flat angles P-C4'-P energy: -27.071 tors. eta vs tors. theta energy: -43.899 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 217 Temperature: 1.200000 Total energy: -545.500859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.500859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.500859 (E_RNA) where: Base-Base interactions energy: -387.088 where: short stacking energy: -149.747 Base-Backbone interact. energy: 1.436 local terms energy: -159.849132 where: bonds (distance) C4'-P energy: -39.023 bonds (distance) P-C4' energy: -15.657 flat angles C4'-P-C4' energy: -34.496 flat angles P-C4'-P energy: -27.365 tors. eta vs tors. theta energy: -43.308 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 217 Temperature: 1.250000 Total energy: -550.394319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.394319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.394319 (E_RNA) where: Base-Base interactions energy: -391.810 where: short stacking energy: -154.829 Base-Backbone interact. energy: 1.457 local terms energy: -160.040986 where: bonds (distance) C4'-P energy: -38.423 bonds (distance) P-C4' energy: -15.156 flat angles C4'-P-C4' energy: -35.247 flat angles P-C4'-P energy: -25.766 tors. eta vs tors. theta energy: -45.449 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 217 Temperature: 1.300000 Total energy: -542.159276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.159276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.159276 (E_RNA) where: Base-Base interactions energy: -385.610 where: short stacking energy: -146.086 Base-Backbone interact. energy: 1.796 local terms energy: -158.345408 where: bonds (distance) C4'-P energy: -39.367 bonds (distance) P-C4' energy: -13.771 flat angles C4'-P-C4' energy: -35.056 flat angles P-C4'-P energy: -28.161 tors. eta vs tors. theta energy: -41.989 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 217 Temperature: 1.350000 Total energy: -542.208040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.208040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.208040 (E_RNA) where: Base-Base interactions energy: -385.966 where: short stacking energy: -147.544 Base-Backbone interact. energy: 1.448 local terms energy: -157.690261 where: bonds (distance) C4'-P energy: -38.648 bonds (distance) P-C4' energy: -14.927 flat angles C4'-P-C4' energy: -34.644 flat angles P-C4'-P energy: -26.965 tors. eta vs tors. theta energy: -42.506 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 218 Temperature: 0.900000 Total energy: -560.124847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.124847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.124847 (E_RNA) where: Base-Base interactions energy: -398.878 where: short stacking energy: -154.815 Base-Backbone interact. energy: 1.455 local terms energy: -162.702423 where: bonds (distance) C4'-P energy: -39.467 bonds (distance) P-C4' energy: -14.737 flat angles C4'-P-C4' energy: -36.658 flat angles P-C4'-P energy: -28.830 tors. eta vs tors. theta energy: -43.011 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 218 Temperature: 0.950000 Total energy: -554.364346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.364346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.364346 (E_RNA) where: Base-Base interactions energy: -400.956 where: short stacking energy: -148.776 Base-Backbone interact. energy: 1.314 local terms energy: -154.723047 where: bonds (distance) C4'-P energy: -39.591 bonds (distance) P-C4' energy: -14.970 flat angles C4'-P-C4' energy: -35.301 flat angles P-C4'-P energy: -22.079 tors. eta vs tors. theta energy: -42.781 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 218 Temperature: 1.000000 Total energy: -559.301141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.301141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.301141 (E_RNA) where: Base-Base interactions energy: -398.321 where: short stacking energy: -159.503 Base-Backbone interact. energy: 1.454 local terms energy: -162.434434 where: bonds (distance) C4'-P energy: -38.258 bonds (distance) P-C4' energy: -15.389 flat angles C4'-P-C4' energy: -33.965 flat angles P-C4'-P energy: -28.593 tors. eta vs tors. theta energy: -46.230 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 218 Temperature: 1.050000 Total energy: -556.287103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.287103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.287103 (E_RNA) where: Base-Base interactions energy: -396.693 where: short stacking energy: -155.194 Base-Backbone interact. energy: 1.450 local terms energy: -161.043871 where: bonds (distance) C4'-P energy: -39.574 bonds (distance) P-C4' energy: -15.160 flat angles C4'-P-C4' energy: -35.634 flat angles P-C4'-P energy: -25.676 tors. eta vs tors. theta energy: -45.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 218 Temperature: 1.100000 Total energy: -554.372820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.372820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.372820 (E_RNA) where: Base-Base interactions energy: -395.489 where: short stacking energy: -154.021 Base-Backbone interact. energy: 1.438 local terms energy: -160.321737 where: bonds (distance) C4'-P energy: -39.645 bonds (distance) P-C4' energy: -13.567 flat angles C4'-P-C4' energy: -34.829 flat angles P-C4'-P energy: -28.360 tors. eta vs tors. theta energy: -43.921 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 218 Temperature: 1.150000 Total energy: -547.517211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.517211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.517211 (E_RNA) where: Base-Base interactions energy: -391.831 where: short stacking energy: -151.620 Base-Backbone interact. energy: 2.213 local terms energy: -157.898857 where: bonds (distance) C4'-P energy: -38.730 bonds (distance) P-C4' energy: -15.166 flat angles C4'-P-C4' energy: -32.732 flat angles P-C4'-P energy: -27.833 tors. eta vs tors. theta energy: -43.438 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 218 Temperature: 1.200000 Total energy: -543.345785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.345785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.345785 (E_RNA) where: Base-Base interactions energy: -387.337 where: short stacking energy: -153.305 Base-Backbone interact. energy: 1.442 local terms energy: -157.451714 where: bonds (distance) C4'-P energy: -39.459 bonds (distance) P-C4' energy: -15.424 flat angles C4'-P-C4' energy: -34.185 flat angles P-C4'-P energy: -26.623 tors. eta vs tors. theta energy: -41.761 Dist. restrs. and SS energy: 0.000 (S_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: 218 Temperature: 1.250000 Total energy: -547.890793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.890793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.890793 (E_RNA) where: Base-Base interactions energy: -388.932 where: short stacking energy: -152.618 Base-Backbone interact. energy: 1.441 local terms energy: -160.400080 where: bonds (distance) C4'-P energy: -37.095 bonds (distance) P-C4' energy: -15.421 flat angles C4'-P-C4' energy: -36.215 flat angles P-C4'-P energy: -29.671 tors. eta vs tors. theta energy: -41.999 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 218 Temperature: 1.300000 Total energy: -543.127722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.127722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.127722 (E_RNA) where: Base-Base interactions energy: -389.491 where: short stacking energy: -148.003 Base-Backbone interact. energy: 1.254 local terms energy: -154.890315 where: bonds (distance) C4'-P energy: -36.979 bonds (distance) P-C4' energy: -14.730 flat angles C4'-P-C4' energy: -33.614 flat angles P-C4'-P energy: -25.344 tors. eta vs tors. theta energy: -44.224 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 218 Temperature: 1.350000 Total energy: -551.558534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.558534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.558534 (E_RNA) where: Base-Base interactions energy: -393.685 where: short stacking energy: -152.346 Base-Backbone interact. energy: 0.261 local terms energy: -158.134463 where: bonds (distance) C4'-P energy: -37.682 bonds (distance) P-C4' energy: -13.154 flat angles C4'-P-C4' energy: -36.026 flat angles P-C4'-P energy: -27.704 tors. eta vs tors. theta energy: -43.569 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 219 Temperature: 0.900000 Total energy: -560.518093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.518093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.518093 (E_RNA) where: Base-Base interactions energy: -399.680 where: short stacking energy: -152.401 Base-Backbone interact. energy: -0.118 local terms energy: -160.720004 where: bonds (distance) C4'-P energy: -38.349 bonds (distance) P-C4' energy: -15.653 flat angles C4'-P-C4' energy: -36.133 flat angles P-C4'-P energy: -27.811 tors. eta vs tors. theta energy: -42.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 219 Temperature: 0.950000 Total energy: -558.657654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.657654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.657654 (E_RNA) where: Base-Base interactions energy: -396.491 where: short stacking energy: -153.739 Base-Backbone interact. energy: 0.145 local terms energy: -162.312116 where: bonds (distance) C4'-P energy: -38.626 bonds (distance) P-C4' energy: -14.902 flat angles C4'-P-C4' energy: -36.064 flat angles P-C4'-P energy: -29.252 tors. eta vs tors. theta energy: -43.468 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 219 Temperature: 1.000000 Total energy: -555.652032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.652032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.652032 (E_RNA) where: Base-Base interactions energy: -393.875 where: short stacking energy: -152.390 Base-Backbone interact. energy: 1.439 local terms energy: -163.215279 where: bonds (distance) C4'-P energy: -39.181 bonds (distance) P-C4' energy: -14.923 flat angles C4'-P-C4' energy: -35.778 flat angles P-C4'-P energy: -27.374 tors. eta vs tors. theta energy: -45.959 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 219 Temperature: 1.050000 Total energy: -557.720214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.720214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.720214 (E_RNA) where: Base-Base interactions energy: -399.345 where: short stacking energy: -153.769 Base-Backbone interact. energy: 1.273 local terms energy: -159.648740 where: bonds (distance) C4'-P energy: -38.755 bonds (distance) P-C4' energy: -15.417 flat angles C4'-P-C4' energy: -33.818 flat angles P-C4'-P energy: -29.364 tors. eta vs tors. theta energy: -42.294 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 219 Temperature: 1.100000 Total energy: -547.569917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.569917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.569917 (E_RNA) where: Base-Base interactions energy: -386.651 where: short stacking energy: -146.034 Base-Backbone interact. energy: 0.555 local terms energy: -161.473729 where: bonds (distance) C4'-P energy: -37.807 bonds (distance) P-C4' energy: -15.650 flat angles C4'-P-C4' energy: -35.964 flat angles P-C4'-P energy: -28.558 tors. eta vs tors. theta energy: -43.495 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 219 Temperature: 1.150000 Total energy: -550.415826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.415826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.415826 (E_RNA) where: Base-Base interactions energy: -394.709 where: short stacking energy: -154.190 Base-Backbone interact. energy: 1.457 local terms energy: -157.164281 where: bonds (distance) C4'-P energy: -36.556 bonds (distance) P-C4' energy: -15.184 flat angles C4'-P-C4' energy: -34.292 flat angles P-C4'-P energy: -25.354 tors. eta vs tors. theta energy: -45.778 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 219 Temperature: 1.200000 Total energy: -546.438132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.438132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.438132 (E_RNA) where: Base-Base interactions energy: -385.307 where: short stacking energy: -152.899 Base-Backbone interact. energy: 1.432 local terms energy: -162.563283 where: bonds (distance) C4'-P energy: -39.247 bonds (distance) P-C4' energy: -14.730 flat angles C4'-P-C4' energy: -35.721 flat angles P-C4'-P energy: -27.513 tors. eta vs tors. theta energy: -45.352 Dist. restrs. and SS energy: 0.000 (S_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: -551.108716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.108716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.108716 (E_RNA) where: Base-Base interactions energy: -390.897 where: short stacking energy: -149.576 Base-Backbone interact. energy: 1.953 local terms energy: -162.164821 where: bonds (distance) C4'-P energy: -39.219 bonds (distance) P-C4' energy: -15.399 flat angles C4'-P-C4' energy: -35.702 flat angles P-C4'-P energy: -28.046 tors. eta vs tors. theta energy: -43.800 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 219 Temperature: 1.300000 Total energy: -543.055938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.055938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.055938 (E_RNA) where: Base-Base interactions energy: -387.580 where: short stacking energy: -151.110 Base-Backbone interact. energy: 1.081 local terms energy: -156.557523 where: bonds (distance) C4'-P energy: -35.745 bonds (distance) P-C4' energy: -15.417 flat angles C4'-P-C4' energy: -34.811 flat angles P-C4'-P energy: -28.224 tors. eta vs tors. theta energy: -42.360 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 219 Temperature: 1.350000 Total energy: -549.533490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.533490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.533490 (E_RNA) where: Base-Base interactions energy: -389.971 where: short stacking energy: -147.888 Base-Backbone interact. energy: 1.214 local terms energy: -160.776487 where: bonds (distance) C4'-P energy: -38.995 bonds (distance) P-C4' energy: -14.709 flat angles C4'-P-C4' energy: -36.225 flat angles P-C4'-P energy: -29.233 tors. eta vs tors. theta energy: -41.615 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 220 Temperature: 0.900000 Total energy: -562.055483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.055483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.055483 (E_RNA) where: Base-Base interactions energy: -400.055 where: short stacking energy: -155.907 Base-Backbone interact. energy: 1.235 local terms energy: -163.235686 where: bonds (distance) C4'-P energy: -39.281 bonds (distance) P-C4' energy: -14.730 flat angles C4'-P-C4' energy: -36.368 flat angles P-C4'-P energy: -29.328 tors. eta vs tors. theta energy: -43.529 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 220 Temperature: 0.950000 Total energy: -556.573881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.573881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.573881 (E_RNA) where: Base-Base interactions energy: -395.244 where: short stacking energy: -151.160 Base-Backbone interact. energy: 1.217 local terms energy: -162.546096 where: bonds (distance) C4'-P energy: -38.899 bonds (distance) P-C4' energy: -15.396 flat angles C4'-P-C4' energy: -34.302 flat angles P-C4'-P energy: -28.895 tors. eta vs tors. theta energy: -45.053 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 220 Temperature: 1.000000 Total energy: -556.729357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.729357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.729357 (E_RNA) where: Base-Base interactions energy: -396.069 where: short stacking energy: -154.944 Base-Backbone interact. energy: 1.457 local terms energy: -162.117937 where: bonds (distance) C4'-P energy: -39.637 bonds (distance) P-C4' energy: -15.421 flat angles C4'-P-C4' energy: -35.865 flat angles P-C4'-P energy: -26.407 tors. eta vs tors. theta energy: -44.789 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 220 Temperature: 1.050000 Total energy: -550.120999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.120999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.120999 (E_RNA) where: Base-Base interactions energy: -388.290 where: short stacking energy: -150.901 Base-Backbone interact. energy: 1.440 local terms energy: -163.271642 where: bonds (distance) C4'-P energy: -38.187 bonds (distance) P-C4' energy: -14.967 flat angles C4'-P-C4' energy: -35.731 flat angles P-C4'-P energy: -29.926 tors. eta vs tors. theta energy: -44.462 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 220 Temperature: 1.100000 Total energy: -552.359460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.359460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.359460 (E_RNA) where: Base-Base interactions energy: -392.956 where: short stacking energy: -157.081 Base-Backbone interact. energy: 1.149 local terms energy: -160.552292 where: bonds (distance) C4'-P energy: -39.459 bonds (distance) P-C4' energy: -14.638 flat angles C4'-P-C4' energy: -34.406 flat angles P-C4'-P energy: -27.320 tors. eta vs tors. theta energy: -44.729 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 220 Temperature: 1.150000 Total energy: -552.780939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.780939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.780939 (E_RNA) where: Base-Base interactions energy: -392.161 where: short stacking energy: -152.477 Base-Backbone interact. energy: 1.455 local terms energy: -162.075079 where: bonds (distance) C4'-P energy: -38.287 bonds (distance) P-C4' energy: -14.712 flat angles C4'-P-C4' energy: -36.077 flat angles P-C4'-P energy: -29.462 tors. eta vs tors. theta energy: -43.537 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 220 Temperature: 1.200000 Total energy: -550.630528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.630528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.630528 (E_RNA) where: Base-Base interactions energy: -394.335 where: short stacking energy: -152.381 Base-Backbone interact. energy: 1.324 local terms energy: -157.619596 where: bonds (distance) C4'-P energy: -35.633 bonds (distance) P-C4' energy: -14.498 flat angles C4'-P-C4' energy: -34.656 flat angles P-C4'-P energy: -28.786 tors. eta vs tors. theta energy: -44.046 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 220 Temperature: 1.250000 Total energy: -546.947375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.947375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.947375 (E_RNA) where: Base-Base interactions energy: -394.278 where: short stacking energy: -145.682 Base-Backbone interact. energy: 1.396 local terms energy: -154.065493 where: bonds (distance) C4'-P energy: -38.676 bonds (distance) P-C4' energy: -14.498 flat angles C4'-P-C4' energy: -35.041 flat angles P-C4'-P energy: -27.057 tors. eta vs tors. theta energy: -38.794 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 220 Temperature: 1.300000 Total energy: -543.139309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.139309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.139309 (E_RNA) where: Base-Base interactions energy: -386.006 where: short stacking energy: -149.056 Base-Backbone interact. energy: 0.711 local terms energy: -157.844159 where: bonds (distance) C4'-P energy: -39.003 bonds (distance) P-C4' energy: -15.424 flat angles C4'-P-C4' energy: -34.424 flat angles P-C4'-P energy: -28.798 tors. eta vs tors. theta energy: -40.195 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 220 Temperature: 1.350000 Total energy: -539.114731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.114731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.114731 (E_RNA) where: Base-Base interactions energy: -384.177 where: short stacking energy: -146.482 Base-Backbone interact. energy: 1.393 local terms energy: -156.330970 where: bonds (distance) C4'-P energy: -37.247 bonds (distance) P-C4' energy: -14.741 flat angles C4'-P-C4' energy: -33.859 flat angles P-C4'-P energy: -28.286 tors. eta vs tors. theta energy: -42.199 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 221 Temperature: 0.900000 Total energy: -559.259179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.259179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.259179 (E_RNA) where: Base-Base interactions energy: -397.668 where: short stacking energy: -154.501 Base-Backbone interact. energy: 0.390 local terms energy: -161.981159 where: bonds (distance) C4'-P energy: -39.351 bonds (distance) P-C4' energy: -14.476 flat angles C4'-P-C4' energy: -35.910 flat angles P-C4'-P energy: -29.166 tors. eta vs tors. theta energy: -43.079 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 221 Temperature: 0.950000 Total energy: -559.192016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.192016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.192016 (E_RNA) where: Base-Base interactions energy: -398.827 where: short stacking energy: -155.869 Base-Backbone interact. energy: 0.546 local terms energy: -160.910351 where: bonds (distance) C4'-P energy: -39.769 bonds (distance) P-C4' energy: -14.923 flat angles C4'-P-C4' energy: -34.702 flat angles P-C4'-P energy: -25.286 tors. eta vs tors. theta energy: -46.230 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 221 Temperature: 1.000000 Total energy: -558.863448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.863448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.863448 (E_RNA) where: Base-Base interactions energy: -401.021 where: short stacking energy: -143.812 Base-Backbone interact. energy: 2.025 local terms energy: -159.867879 where: bonds (distance) C4'-P energy: -38.366 bonds (distance) P-C4' energy: -15.396 flat angles C4'-P-C4' energy: -35.133 flat angles P-C4'-P energy: -29.024 tors. eta vs tors. theta energy: -41.949 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 221 Temperature: 1.050000 Total energy: -550.211560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.211560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.211560 (E_RNA) where: Base-Base interactions energy: -392.636 where: short stacking energy: -149.118 Base-Backbone interact. energy: 1.454 local terms energy: -159.029412 where: bonds (distance) C4'-P energy: -38.287 bonds (distance) P-C4' energy: -14.402 flat angles C4'-P-C4' energy: -35.250 flat angles P-C4'-P energy: -27.240 tors. eta vs tors. theta energy: -43.850 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 221 Temperature: 1.100000 Total energy: -551.643213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.643213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.643213 (E_RNA) where: Base-Base interactions energy: -391.200 where: short stacking energy: -152.354 Base-Backbone interact. energy: 1.110 local terms energy: -161.552997 where: bonds (distance) C4'-P energy: -38.424 bonds (distance) P-C4' energy: -14.905 flat angles C4'-P-C4' energy: -34.776 flat angles P-C4'-P energy: -28.290 tors. eta vs tors. theta energy: -45.158 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 221 Temperature: 1.150000 Total energy: -545.302849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.302849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.302849 (E_RNA) where: Base-Base interactions energy: -382.621 where: short stacking energy: -146.252 Base-Backbone interact. energy: 1.402 local terms energy: -164.084319 where: bonds (distance) C4'-P energy: -39.661 bonds (distance) P-C4' energy: -14.923 flat angles C4'-P-C4' energy: -35.650 flat angles P-C4'-P energy: -29.625 tors. eta vs tors. theta energy: -44.226 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 221 Temperature: 1.200000 Total energy: -546.512622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.512622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.512622 (E_RNA) where: Base-Base interactions energy: -389.315 where: short stacking energy: -150.601 Base-Backbone interact. energy: 0.420 local terms energy: -157.616991 where: bonds (distance) C4'-P energy: -39.678 bonds (distance) P-C4' energy: -13.399 flat angles C4'-P-C4' energy: -34.808 flat angles P-C4'-P energy: -27.965 tors. eta vs tors. theta energy: -41.768 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 221 Temperature: 1.250000 Total energy: -552.324822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.324822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.324822 (E_RNA) where: Base-Base interactions energy: -394.824 where: short stacking energy: -152.103 Base-Backbone interact. energy: 1.448 local terms energy: -158.949275 where: bonds (distance) C4'-P energy: -37.947 bonds (distance) P-C4' energy: -15.417 flat angles C4'-P-C4' energy: -35.356 flat angles P-C4'-P energy: -27.216 tors. eta vs tors. theta energy: -43.013 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 221 Temperature: 1.300000 Total energy: -548.049747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.049747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.049747 (E_RNA) where: Base-Base interactions energy: -396.043 where: short stacking energy: -149.765 Base-Backbone interact. energy: 1.450 local terms energy: -153.456305 where: bonds (distance) C4'-P energy: -38.324 bonds (distance) P-C4' energy: -15.421 flat angles C4'-P-C4' energy: -34.970 flat angles P-C4'-P energy: -24.822 tors. eta vs tors. theta energy: -39.919 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 221 Temperature: 1.350000 Total energy: -537.200072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.200072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.200072 (E_RNA) where: Base-Base interactions energy: -384.158 where: short stacking energy: -148.457 Base-Backbone interact. energy: 1.387 local terms energy: -154.429257 where: bonds (distance) C4'-P energy: -35.960 bonds (distance) P-C4' energy: -12.479 flat angles C4'-P-C4' energy: -35.427 flat angles P-C4'-P energy: -28.171 tors. eta vs tors. theta energy: -42.392 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 222 Temperature: 0.900000 Total energy: -553.314451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.314451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.314451 (E_RNA) where: Base-Base interactions energy: -396.165 where: short stacking energy: -151.927 Base-Backbone interact. energy: 1.449 local terms energy: -158.598080 where: bonds (distance) C4'-P energy: -39.885 bonds (distance) P-C4' energy: -14.952 flat angles C4'-P-C4' energy: -34.527 flat angles P-C4'-P energy: -27.211 tors. eta vs tors. theta energy: -42.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 222 Temperature: 0.950000 Total energy: -559.355416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.355416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.355416 (E_RNA) where: Base-Base interactions energy: -399.426 where: short stacking energy: -154.179 Base-Backbone interact. energy: 0.814 local terms energy: -160.743904 where: bonds (distance) C4'-P energy: -39.591 bonds (distance) P-C4' energy: -14.120 flat angles C4'-P-C4' energy: -35.652 flat angles P-C4'-P energy: -28.610 tors. eta vs tors. theta energy: -42.770 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 222 Temperature: 1.000000 Total energy: -552.220234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.220234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.220234 (E_RNA) where: Base-Base interactions energy: -397.374 where: short stacking energy: -146.828 Base-Backbone interact. energy: 0.987 local terms energy: -155.833467 where: bonds (distance) C4'-P energy: -39.397 bonds (distance) P-C4' energy: -14.480 flat angles C4'-P-C4' energy: -33.083 flat angles P-C4'-P energy: -28.133 tors. eta vs tors. theta energy: -40.741 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 222 Temperature: 1.050000 Total energy: -551.841506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.841506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.841506 (E_RNA) where: Base-Base interactions energy: -395.045 where: short stacking energy: -152.322 Base-Backbone interact. energy: 1.391 local terms energy: -158.187507 where: bonds (distance) C4'-P energy: -39.583 bonds (distance) P-C4' energy: -14.117 flat angles C4'-P-C4' energy: -34.000 flat angles P-C4'-P energy: -29.060 tors. eta vs tors. theta energy: -41.428 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 222 Temperature: 1.100000 Total energy: -555.442047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.442047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.442047 (E_RNA) where: Base-Base interactions energy: -394.086 where: short stacking energy: -153.133 Base-Backbone interact. energy: 1.106 local terms energy: -162.461301 where: bonds (distance) C4'-P energy: -39.777 bonds (distance) P-C4' energy: -15.650 flat angles C4'-P-C4' energy: -35.732 flat angles P-C4'-P energy: -28.164 tors. eta vs tors. theta energy: -43.138 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 222 Temperature: 1.150000 Total energy: -537.872065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.872065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.872065 (E_RNA) where: Base-Base interactions energy: -380.438 where: short stacking energy: -144.085 Base-Backbone interact. energy: 1.625 local terms energy: -159.058482 where: bonds (distance) C4'-P energy: -39.707 bonds (distance) P-C4' energy: -15.650 flat angles C4'-P-C4' energy: -36.758 flat angles P-C4'-P energy: -27.254 tors. eta vs tors. theta energy: -39.689 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 222 Temperature: 1.200000 Total energy: -546.885158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.885158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.885158 (E_RNA) where: Base-Base interactions energy: -391.548 where: short stacking energy: -149.830 Base-Backbone interact. energy: 0.768 local terms energy: -156.104857 where: bonds (distance) C4'-P energy: -37.935 bonds (distance) P-C4' energy: -13.628 flat angles C4'-P-C4' energy: -34.867 flat angles P-C4'-P energy: -27.814 tors. eta vs tors. theta energy: -41.861 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 222 Temperature: 1.250000 Total energy: -540.342376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.342376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.342376 (E_RNA) where: Base-Base interactions energy: -384.667 where: short stacking energy: -146.205 Base-Backbone interact. energy: 1.438 local terms energy: -157.113288 where: bonds (distance) C4'-P energy: -38.093 bonds (distance) P-C4' energy: -15.417 flat angles C4'-P-C4' energy: -35.568 flat angles P-C4'-P energy: -25.961 tors. eta vs tors. theta energy: -42.074 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 222 Temperature: 1.300000 Total energy: -532.549195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.549195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.549195 (E_RNA) where: Base-Base interactions energy: -380.229 where: short stacking energy: -143.142 Base-Backbone interact. energy: 1.402 local terms energy: -153.721790 where: bonds (distance) C4'-P energy: -37.178 bonds (distance) P-C4' energy: -14.923 flat angles C4'-P-C4' energy: -35.431 flat angles P-C4'-P energy: -26.569 tors. eta vs tors. theta energy: -39.620 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 222 Temperature: 1.350000 Total energy: -538.019166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.019166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.019166 (E_RNA) where: Base-Base interactions energy: -383.530 where: short stacking energy: -147.447 Base-Backbone interact. energy: 1.437 local terms energy: -155.926421 where: bonds (distance) C4'-P energy: -35.232 bonds (distance) P-C4' energy: -15.135 flat angles C4'-P-C4' energy: -34.592 flat angles P-C4'-P energy: -27.076 tors. eta vs tors. theta energy: -43.891 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 223 Temperature: 0.900000 Total energy: -553.205244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.205244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.205244 (E_RNA) where: Base-Base interactions energy: -394.446 where: short stacking energy: -152.210 Base-Backbone interact. energy: 0.977 local terms energy: -159.736223 where: bonds (distance) C4'-P energy: -39.049 bonds (distance) P-C4' energy: -15.653 flat angles C4'-P-C4' energy: -34.655 flat angles P-C4'-P energy: -29.175 tors. eta vs tors. theta energy: -41.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 223 Temperature: 0.950000 Total energy: -556.964076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.964076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.964076 (E_RNA) where: Base-Base interactions energy: -393.822 where: short stacking energy: -157.003 Base-Backbone interact. energy: 1.244 local terms energy: -164.385418 where: bonds (distance) C4'-P energy: -39.483 bonds (distance) P-C4' energy: -13.955 flat angles C4'-P-C4' energy: -35.267 flat angles P-C4'-P energy: -29.134 tors. eta vs tors. theta energy: -46.547 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 223 Temperature: 1.000000 Total energy: -559.252429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.252429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.252429 (E_RNA) where: Base-Base interactions energy: -396.568 where: short stacking energy: -154.828 Base-Backbone interact. energy: 1.176 local terms energy: -163.860494 where: bonds (distance) C4'-P energy: -38.643 bonds (distance) P-C4' energy: -14.967 flat angles C4'-P-C4' energy: -36.117 flat angles P-C4'-P energy: -28.202 tors. eta vs tors. theta energy: -45.932 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 223 Temperature: 1.050000 Total energy: -550.987879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.987879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.987879 (E_RNA) where: Base-Base interactions energy: -390.472 where: short stacking energy: -150.612 Base-Backbone interact. energy: 1.605 local terms energy: -162.121158 where: bonds (distance) C4'-P energy: -39.128 bonds (distance) P-C4' energy: -15.421 flat angles C4'-P-C4' energy: -36.646 flat angles P-C4'-P energy: -26.872 tors. eta vs tors. theta energy: -44.055 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 223 Temperature: 1.100000 Total energy: -543.591035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.591035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.591035 (E_RNA) where: Base-Base interactions energy: -384.430 where: short stacking energy: -144.700 Base-Backbone interact. energy: 1.454 local terms energy: -160.615105 where: bonds (distance) C4'-P energy: -37.981 bonds (distance) P-C4' energy: -15.650 flat angles C4'-P-C4' energy: -34.978 flat angles P-C4'-P energy: -28.217 tors. eta vs tors. theta energy: -43.789 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 223 Temperature: 1.150000 Total energy: -553.670493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.670493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.670493 (E_RNA) where: Base-Base interactions energy: -392.104 where: short stacking energy: -155.957 Base-Backbone interact. energy: 1.451 local terms energy: -163.018246 where: bonds (distance) C4'-P energy: -37.145 bonds (distance) P-C4' energy: -15.653 flat angles C4'-P-C4' energy: -36.009 flat angles P-C4'-P energy: -28.067 tors. eta vs tors. theta energy: -46.143 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 223 Temperature: 1.200000 Total energy: -542.940152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.940152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.940152 (E_RNA) where: Base-Base interactions energy: -387.833 where: short stacking energy: -145.816 Base-Backbone interact. energy: 1.428 local terms energy: -156.535137 where: bonds (distance) C4'-P energy: -40.001 bonds (distance) P-C4' energy: -14.706 flat angles C4'-P-C4' energy: -34.889 flat angles P-C4'-P energy: -26.730 tors. eta vs tors. theta energy: -40.210 Dist. restrs. and SS energy: 0.000 (S_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: 223 Temperature: 1.250000 Total energy: -546.015399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.015399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.015399 (E_RNA) where: Base-Base interactions energy: -389.541 where: short stacking energy: -152.499 Base-Backbone interact. energy: 1.528 local terms energy: -158.002738 where: bonds (distance) C4'-P energy: -38.880 bonds (distance) P-C4' energy: -14.047 flat angles C4'-P-C4' energy: -32.967 flat angles P-C4'-P energy: -28.055 tors. eta vs tors. theta energy: -44.055 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 223 Temperature: 1.300000 Total energy: -537.317791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.317791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.317791 (E_RNA) where: Base-Base interactions energy: -383.764 where: short stacking energy: -148.249 Base-Backbone interact. energy: 1.453 local terms energy: -155.006960 where: bonds (distance) C4'-P energy: -39.281 bonds (distance) P-C4' energy: -14.923 flat angles C4'-P-C4' energy: -36.134 flat angles P-C4'-P energy: -25.663 tors. eta vs tors. theta energy: -39.006 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 223 Temperature: 1.350000 Total energy: -546.462669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.462669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.462669 (E_RNA) where: Base-Base interactions energy: -388.029 where: short stacking energy: -154.726 Base-Backbone interact. energy: 1.302 local terms energy: -159.735641 where: bonds (distance) C4'-P energy: -38.817 bonds (distance) P-C4' energy: -15.163 flat angles C4'-P-C4' energy: -32.907 flat angles P-C4'-P energy: -28.828 tors. eta vs tors. theta energy: -44.020 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 224 Temperature: 0.900000 Total energy: -556.454784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.454784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.454784 (E_RNA) where: Base-Base interactions energy: -393.963 where: short stacking energy: -155.568 Base-Backbone interact. energy: 1.398 local terms energy: -163.890272 where: bonds (distance) C4'-P energy: -38.196 bonds (distance) P-C4' energy: -15.392 flat angles C4'-P-C4' energy: -36.497 flat angles P-C4'-P energy: -29.424 tors. eta vs tors. theta energy: -44.381 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 224 Temperature: 0.950000 Total energy: -560.161781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.161781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.161781 (E_RNA) where: Base-Base interactions energy: -399.672 where: short stacking energy: -150.749 Base-Backbone interact. energy: 1.452 local terms energy: -161.941923 where: bonds (distance) C4'-P energy: -39.521 bonds (distance) P-C4' energy: -14.709 flat angles C4'-P-C4' energy: -36.029 flat angles P-C4'-P energy: -29.559 tors. eta vs tors. theta energy: -42.125 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 224 Temperature: 1.000000 Total energy: -549.684871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.684871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.684871 (E_RNA) where: Base-Base interactions energy: -392.513 where: short stacking energy: -144.819 Base-Backbone interact. energy: 0.905 local terms energy: -158.077668 where: bonds (distance) C4'-P energy: -39.475 bonds (distance) P-C4' energy: -14.973 flat angles C4'-P-C4' energy: -35.410 flat angles P-C4'-P energy: -27.769 tors. eta vs tors. theta energy: -40.450 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 224 Temperature: 1.050000 Total energy: -557.349870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.349870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.349870 (E_RNA) where: Base-Base interactions energy: -392.322 where: short stacking energy: -155.249 Base-Backbone interact. energy: 0.736 local terms energy: -165.763731 where: bonds (distance) C4'-P energy: -39.752 bonds (distance) P-C4' energy: -15.181 flat angles C4'-P-C4' energy: -35.760 flat angles P-C4'-P energy: -29.071 tors. eta vs tors. theta energy: -45.999 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 224 Temperature: 1.100000 Total energy: -535.737862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.737862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.737862 (E_RNA) where: Base-Base interactions energy: -380.630 where: short stacking energy: -147.141 Base-Backbone interact. energy: 1.404 local terms energy: -156.512401 where: bonds (distance) C4'-P energy: -38.924 bonds (distance) P-C4' energy: -15.156 flat angles C4'-P-C4' energy: -35.997 flat angles P-C4'-P energy: -27.937 tors. eta vs tors. theta energy: -38.498 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 224 Temperature: 1.150000 Total energy: -551.730378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.730378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.730378 (E_RNA) where: Base-Base interactions energy: -392.149 where: short stacking energy: -155.666 Base-Backbone interact. energy: 1.454 local terms energy: -161.035921 where: bonds (distance) C4'-P energy: -38.138 bonds (distance) P-C4' energy: -14.970 flat angles C4'-P-C4' energy: -33.901 flat angles P-C4'-P energy: -27.571 tors. eta vs tors. theta energy: -46.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 224 Temperature: 1.200000 Total energy: -540.903175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.903175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.903175 (E_RNA) where: Base-Base interactions energy: -386.531 where: short stacking energy: -150.356 Base-Backbone interact. energy: 1.425 local terms energy: -155.797421 where: bonds (distance) C4'-P energy: -39.451 bonds (distance) P-C4' energy: -13.660 flat angles C4'-P-C4' energy: -35.052 flat angles P-C4'-P energy: -28.234 tors. eta vs tors. theta energy: -39.402 Dist. restrs. and SS energy: 0.000 (S_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: 224 Temperature: 1.250000 Total energy: -544.945625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.945625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.945625 (E_RNA) where: Base-Base interactions energy: -387.930 where: short stacking energy: -151.243 Base-Backbone interact. energy: 1.438 local terms energy: -158.453246 where: bonds (distance) C4'-P energy: -39.066 bonds (distance) P-C4' energy: -14.691 flat angles C4'-P-C4' energy: -36.152 flat angles P-C4'-P energy: -27.586 tors. eta vs tors. theta energy: -40.960 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 224 Temperature: 1.300000 Total energy: -541.552797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.552797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.552797 (E_RNA) where: Base-Base interactions energy: -388.302 where: short stacking energy: -148.490 Base-Backbone interact. energy: 1.447 local terms energy: -154.697408 where: bonds (distance) C4'-P energy: -38.233 bonds (distance) P-C4' energy: -14.240 flat angles C4'-P-C4' energy: -33.171 flat angles P-C4'-P energy: -24.449 tors. eta vs tors. theta energy: -44.604 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 224 Temperature: 1.350000 Total energy: -541.818471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.818471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.818471 (E_RNA) where: Base-Base interactions energy: -385.259 where: short stacking energy: -147.720 Base-Backbone interact. energy: 1.429 local terms energy: -157.988472 where: bonds (distance) C4'-P energy: -39.653 bonds (distance) P-C4' energy: -13.532 flat angles C4'-P-C4' energy: -36.434 flat angles P-C4'-P energy: -28.243 tors. eta vs tors. theta energy: -40.127 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 225 Temperature: 0.900000 Total energy: -554.983126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.983126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.983126 (E_RNA) where: Base-Base interactions energy: -395.174 where: short stacking energy: -154.254 Base-Backbone interact. energy: 2.578 local terms energy: -162.386985 where: bonds (distance) C4'-P energy: -39.876 bonds (distance) P-C4' energy: -15.417 flat angles C4'-P-C4' energy: -35.007 flat angles P-C4'-P energy: -28.565 tors. eta vs tors. theta energy: -43.522 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 225 Temperature: 0.950000 Total energy: -560.892430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.892430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.892430 (E_RNA) where: Base-Base interactions energy: -400.726 where: short stacking energy: -155.679 Base-Backbone interact. energy: 0.393 local terms energy: -160.560261 where: bonds (distance) C4'-P energy: -36.856 bonds (distance) P-C4' energy: -14.923 flat angles C4'-P-C4' energy: -36.241 flat angles P-C4'-P energy: -29.060 tors. eta vs tors. theta energy: -43.481 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 225 Temperature: 1.000000 Total energy: -551.759336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.759336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.759336 (E_RNA) where: Base-Base interactions energy: -396.054 where: short stacking energy: -141.078 Base-Backbone interact. energy: 1.354 local terms energy: -157.059406 where: bonds (distance) C4'-P energy: -39.281 bonds (distance) P-C4' energy: -13.881 flat angles C4'-P-C4' energy: -35.738 flat angles P-C4'-P energy: -28.703 tors. eta vs tors. theta energy: -39.457 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 225 Temperature: 1.050000 Total energy: -545.153095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.153095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.153095 (E_RNA) where: Base-Base interactions energy: -387.693 where: short stacking energy: -151.925 Base-Backbone interact. energy: 1.327 local terms energy: -158.786986 where: bonds (distance) C4'-P energy: -38.676 bonds (distance) P-C4' energy: -14.730 flat angles C4'-P-C4' energy: -34.452 flat angles P-C4'-P energy: -27.278 tors. eta vs tors. theta energy: -43.650 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 225 Temperature: 1.100000 Total energy: -550.796123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.796123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.796123 (E_RNA) where: Base-Base interactions energy: -395.192 where: short stacking energy: -147.061 Base-Backbone interact. energy: 0.952 local terms energy: -156.556754 where: bonds (distance) C4'-P energy: -38.100 bonds (distance) P-C4' energy: -14.709 flat angles C4'-P-C4' energy: -33.880 flat angles P-C4'-P energy: -26.991 tors. eta vs tors. theta energy: -42.876 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 225 Temperature: 1.150000 Total energy: -544.790661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.790661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.790661 (E_RNA) where: Base-Base interactions energy: -390.487 where: short stacking energy: -154.232 Base-Backbone interact. energy: 1.438 local terms energy: -155.741810 where: bonds (distance) C4'-P energy: -37.044 bonds (distance) P-C4' energy: -15.188 flat angles C4'-P-C4' energy: -35.368 flat angles P-C4'-P energy: -27.693 tors. eta vs tors. theta energy: -40.449 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 225 Temperature: 1.200000 Total energy: -550.637924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.637924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.637924 (E_RNA) where: Base-Base interactions energy: -395.004 where: short stacking energy: -144.824 Base-Backbone interact. energy: 1.152 local terms energy: -156.785743 where: bonds (distance) C4'-P energy: -39.769 bonds (distance) P-C4' energy: -13.716 flat angles C4'-P-C4' energy: -35.105 flat angles P-C4'-P energy: -26.302 tors. eta vs tors. theta energy: -41.894 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 225 Temperature: 1.250000 Total energy: -538.735427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.735427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.735427 (E_RNA) where: Base-Base interactions energy: -382.749 where: short stacking energy: -143.838 Base-Backbone interact. energy: 0.211 local terms energy: -156.197326 where: bonds (distance) C4'-P energy: -38.046 bonds (distance) P-C4' energy: -14.350 flat angles C4'-P-C4' energy: -34.521 flat angles P-C4'-P energy: -28.578 tors. eta vs tors. theta energy: -40.702 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 225 Temperature: 1.300000 Total energy: -544.375145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.375145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.375145 (E_RNA) where: Base-Base interactions energy: -388.244 where: short stacking energy: -150.510 Base-Backbone interact. energy: 1.433 local terms energy: -157.564634 where: bonds (distance) C4'-P energy: -37.359 bonds (distance) P-C4' energy: -15.650 flat angles C4'-P-C4' energy: -34.332 flat angles P-C4'-P energy: -26.083 tors. eta vs tors. theta energy: -44.140 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 225 Temperature: 1.350000 Total energy: -549.649902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.649902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.649902 (E_RNA) where: Base-Base interactions energy: -399.233 where: short stacking energy: -143.366 Base-Backbone interact. energy: 1.293 local terms energy: -151.709547 where: bonds (distance) C4'-P energy: -37.053 bonds (distance) P-C4' energy: -13.172 flat angles C4'-P-C4' energy: -31.391 flat angles P-C4'-P energy: -28.389 tors. eta vs tors. theta energy: -41.705 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 226 Temperature: 0.900000 Total energy: -562.064553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.064553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.064553 (E_RNA) where: Base-Base interactions energy: -400.515 where: short stacking energy: -154.952 Base-Backbone interact. energy: 0.240 local terms energy: -161.789816 where: bonds (distance) C4'-P energy: -39.893 bonds (distance) P-C4' energy: -14.669 flat angles C4'-P-C4' energy: -34.757 flat angles P-C4'-P energy: -29.351 tors. eta vs tors. theta energy: -43.120 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 226 Temperature: 0.950000 Total energy: -555.403127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.403127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.403127 (E_RNA) where: Base-Base interactions energy: -394.099 where: short stacking energy: -154.045 Base-Backbone interact. energy: 1.356 local terms energy: -162.659522 where: bonds (distance) C4'-P energy: -39.521 bonds (distance) P-C4' energy: -15.131 flat angles C4'-P-C4' energy: -35.366 flat angles P-C4'-P energy: -29.166 tors. eta vs tors. theta energy: -43.475 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 226 Temperature: 1.000000 Total energy: -556.870217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.870217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.870217 (E_RNA) where: Base-Base interactions energy: -393.988 where: short stacking energy: -154.655 Base-Backbone interact. energy: 1.455 local terms energy: -164.336490 where: bonds (distance) C4'-P energy: -39.653 bonds (distance) P-C4' energy: -15.657 flat angles C4'-P-C4' energy: -35.800 flat angles P-C4'-P energy: -28.860 tors. eta vs tors. theta energy: -44.367 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 226 Temperature: 1.050000 Total energy: -557.899778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.899778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.899778 (E_RNA) where: Base-Base interactions energy: -400.693 where: short stacking energy: -148.814 Base-Backbone interact. energy: 1.305 local terms energy: -158.510928 where: bonds (distance) C4'-P energy: -37.753 bonds (distance) P-C4' energy: -15.156 flat angles C4'-P-C4' energy: -35.222 flat angles P-C4'-P energy: -25.683 tors. eta vs tors. theta energy: -44.696 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 226 Temperature: 1.100000 Total energy: -549.137070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.137070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.137070 (E_RNA) where: Base-Base interactions energy: -390.071 where: short stacking energy: -154.217 Base-Backbone interact. energy: 1.457 local terms energy: -160.522851 where: bonds (distance) C4'-P energy: -36.892 bonds (distance) P-C4' energy: -15.163 flat angles C4'-P-C4' energy: -36.522 flat angles P-C4'-P energy: -29.032 tors. eta vs tors. theta energy: -42.914 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 226 Temperature: 1.150000 Total energy: -551.516374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.516374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.516374 (E_RNA) where: Base-Base interactions energy: -396.924 where: short stacking energy: -144.770 Base-Backbone interact. energy: 1.232 local terms energy: -155.824641 where: bonds (distance) C4'-P energy: -37.831 bonds (distance) P-C4' energy: -14.501 flat angles C4'-P-C4' energy: -32.056 flat angles P-C4'-P energy: -29.250 tors. eta vs tors. theta energy: -42.186 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 226 Temperature: 1.200000 Total energy: -548.237544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.237544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.237544 (E_RNA) where: Base-Base interactions energy: -392.106 where: short stacking energy: -145.431 Base-Backbone interact. energy: 1.389 local terms energy: -157.520705 where: bonds (distance) C4'-P energy: -39.583 bonds (distance) P-C4' energy: -14.902 flat angles C4'-P-C4' energy: -34.443 flat angles P-C4'-P energy: -28.586 tors. eta vs tors. theta energy: -40.007 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 226 Temperature: 1.250000 Total energy: -543.844732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.844732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.844732 (E_RNA) where: Base-Base interactions energy: -384.487 where: short stacking energy: -147.886 Base-Backbone interact. energy: 1.430 local terms energy: -160.787102 where: bonds (distance) C4'-P energy: -39.785 bonds (distance) P-C4' energy: -14.706 flat angles C4'-P-C4' energy: -35.468 flat angles P-C4'-P energy: -29.053 tors. eta vs tors. theta energy: -41.775 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 226 Temperature: 1.300000 Total energy: -551.306304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.306304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.306304 (E_RNA) where: Base-Base interactions energy: -390.510 where: short stacking energy: -154.489 Base-Backbone interact. energy: 1.435 local terms energy: -162.231365 where: bonds (distance) C4'-P energy: -38.738 bonds (distance) P-C4' energy: -13.694 flat angles C4'-P-C4' energy: -34.397 flat angles P-C4'-P energy: -29.017 tors. eta vs tors. theta energy: -46.386 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 226 Temperature: 1.350000 Total energy: -546.492419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.492419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.492419 (E_RNA) where: Base-Base interactions energy: -390.736 where: short stacking energy: -147.363 Base-Backbone interact. energy: 1.448 local terms energy: -157.204328 where: bonds (distance) C4'-P energy: -39.467 bonds (distance) P-C4' energy: -15.396 flat angles C4'-P-C4' energy: -31.909 flat angles P-C4'-P energy: -27.716 tors. eta vs tors. theta energy: -42.716 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 227 Temperature: 0.900000 Total energy: -560.092084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.092084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.092084 (E_RNA) where: Base-Base interactions energy: -400.431 where: short stacking energy: -154.225 Base-Backbone interact. energy: 1.183 local terms energy: -160.843622 where: bonds (distance) C4'-P energy: -38.333 bonds (distance) P-C4' energy: -15.417 flat angles C4'-P-C4' energy: -35.100 flat angles P-C4'-P energy: -28.282 tors. eta vs tors. theta energy: -43.712 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 227 Temperature: 0.950000 Total energy: -556.248464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.248464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.248464 (E_RNA) where: Base-Base interactions energy: -397.324 where: short stacking energy: -150.188 Base-Backbone interact. energy: 0.944 local terms energy: -159.868532 where: bonds (distance) C4'-P energy: -39.413 bonds (distance) P-C4' energy: -13.955 flat angles C4'-P-C4' energy: -36.936 flat angles P-C4'-P energy: -27.339 tors. eta vs tors. theta energy: -42.226 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 227 Temperature: 1.000000 Total energy: -553.745293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.745293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.745293 (E_RNA) where: Base-Base interactions energy: -393.960 where: short stacking energy: -154.286 Base-Backbone interact. energy: 1.093 local terms energy: -160.878972 where: bonds (distance) C4'-P energy: -39.351 bonds (distance) P-C4' energy: -15.184 flat angles C4'-P-C4' energy: -35.953 flat angles P-C4'-P energy: -25.416 tors. eta vs tors. theta energy: -44.975 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 227 Temperature: 1.050000 Total energy: -556.023664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.023664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.023664 (E_RNA) where: Base-Base interactions energy: -397.101 where: short stacking energy: -147.487 Base-Backbone interact. energy: 0.642 local terms energy: -159.565129 where: bonds (distance) C4'-P energy: -39.467 bonds (distance) P-C4' energy: -12.690 flat angles C4'-P-C4' energy: -35.212 flat angles P-C4'-P energy: -26.908 tors. eta vs tors. theta energy: -45.288 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 227 Temperature: 1.100000 Total energy: -545.647331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.647331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.647331 (E_RNA) where: Base-Base interactions energy: -389.444 where: short stacking energy: -148.529 Base-Backbone interact. energy: 1.419 local terms energy: -157.623003 where: bonds (distance) C4'-P energy: -39.165 bonds (distance) P-C4' energy: -13.399 flat angles C4'-P-C4' energy: -36.620 flat angles P-C4'-P energy: -26.713 tors. eta vs tors. theta energy: -41.726 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 227 Temperature: 1.150000 Total energy: -549.127964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.127964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.127964 (E_RNA) where: Base-Base interactions energy: -393.999 where: short stacking energy: -142.070 Base-Backbone interact. energy: 1.336 local terms energy: -156.465634 where: bonds (distance) C4'-P energy: -39.165 bonds (distance) P-C4' energy: -15.160 flat angles C4'-P-C4' energy: -34.911 flat angles P-C4'-P energy: -29.003 tors. eta vs tors. theta energy: -38.227 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 227 Temperature: 1.200000 Total energy: -556.882762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.882762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.882762 (E_RNA) where: Base-Base interactions energy: -396.917 where: short stacking energy: -152.454 Base-Backbone interact. energy: 0.395 local terms energy: -160.360981 where: bonds (distance) C4'-P energy: -37.745 bonds (distance) P-C4' energy: -14.967 flat angles C4'-P-C4' energy: -35.513 flat angles P-C4'-P energy: -29.236 tors. eta vs tors. theta energy: -42.901 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 227 Temperature: 1.250000 Total energy: -554.129645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.129645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.129645 (E_RNA) where: Base-Base interactions energy: -395.094 where: short stacking energy: -154.110 Base-Backbone interact. energy: 0.577 local terms energy: -159.612455 where: bonds (distance) C4'-P energy: -39.297 bonds (distance) P-C4' energy: -15.396 flat angles C4'-P-C4' energy: -35.143 flat angles P-C4'-P energy: -26.970 tors. eta vs tors. theta energy: -42.807 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 227 Temperature: 1.300000 Total energy: -549.927931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.927931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.927931 (E_RNA) where: Base-Base interactions energy: -391.358 where: short stacking energy: -155.099 Base-Backbone interact. energy: 1.457 local terms energy: -160.026841 where: bonds (distance) C4'-P energy: -38.179 bonds (distance) P-C4' energy: -12.359 flat angles C4'-P-C4' energy: -35.728 flat angles P-C4'-P energy: -28.392 tors. eta vs tors. theta energy: -45.368 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 227 Temperature: 1.350000 Total energy: -537.543332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.543332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.543332 (E_RNA) where: Base-Base interactions energy: -382.621 where: short stacking energy: -142.660 Base-Backbone interact. energy: 1.344 local terms energy: -156.266618 where: bonds (distance) C4'-P energy: -37.930 bonds (distance) P-C4' energy: -15.421 flat angles C4'-P-C4' energy: -35.550 flat angles P-C4'-P energy: -26.310 tors. eta vs tors. theta energy: -41.055 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 228 Temperature: 0.900000 Total energy: -554.429963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.429963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.429963 (E_RNA) where: Base-Base interactions energy: -396.986 where: short stacking energy: -152.634 Base-Backbone interact. energy: 1.450 local terms energy: -158.893508 where: bonds (distance) C4'-P energy: -38.018 bonds (distance) P-C4' energy: -14.709 flat angles C4'-P-C4' energy: -36.735 flat angles P-C4'-P energy: -26.900 tors. eta vs tors. theta energy: -42.531 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 228 Temperature: 0.950000 Total energy: -553.335054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.335054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.335054 (E_RNA) where: Base-Base interactions energy: -393.580 where: short stacking energy: -154.603 Base-Backbone interact. energy: 1.449 local terms energy: -161.204213 where: bonds (distance) C4'-P energy: -39.467 bonds (distance) P-C4' energy: -14.902 flat angles C4'-P-C4' energy: -34.907 flat angles P-C4'-P energy: -27.235 tors. eta vs tors. theta energy: -44.693 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 228 Temperature: 1.000000 Total energy: -555.488782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.488782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.488782 (E_RNA) where: Base-Base interactions energy: -395.922 where: short stacking energy: -155.599 Base-Backbone interact. energy: 1.403 local terms energy: -160.969612 where: bonds (distance) C4'-P energy: -38.428 bonds (distance) P-C4' energy: -14.280 flat angles C4'-P-C4' energy: -34.795 flat angles P-C4'-P energy: -27.831 tors. eta vs tors. theta energy: -45.637 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 228 Temperature: 1.050000 Total energy: -555.102066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.102066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.102066 (E_RNA) where: Base-Base interactions energy: -393.217 where: short stacking energy: -155.751 Base-Backbone interact. energy: 1.456 local terms energy: -163.340537 where: bonds (distance) C4'-P energy: -39.173 bonds (distance) P-C4' energy: -14.218 flat angles C4'-P-C4' energy: -36.338 flat angles P-C4'-P energy: -29.237 tors. eta vs tors. theta energy: -44.374 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 228 Temperature: 1.100000 Total energy: -551.247469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.247469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.247469 (E_RNA) where: Base-Base interactions energy: -393.374 where: short stacking energy: -154.380 Base-Backbone interact. energy: 1.334 local terms energy: -159.207701 where: bonds (distance) C4'-P energy: -38.178 bonds (distance) P-C4' energy: -14.240 flat angles C4'-P-C4' energy: -34.093 flat angles P-C4'-P energy: -29.166 tors. eta vs tors. theta energy: -43.531 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 228 Temperature: 1.150000 Total energy: -545.030450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.030450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.030450 (E_RNA) where: Base-Base interactions energy: -389.050 where: short stacking energy: -147.948 Base-Backbone interact. energy: 1.211 local terms energy: -157.191230 where: bonds (distance) C4'-P energy: -37.595 bonds (distance) P-C4' energy: -14.243 flat angles C4'-P-C4' energy: -34.704 flat angles P-C4'-P energy: -27.476 tors. eta vs tors. theta energy: -43.172 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 228 Temperature: 1.200000 Total energy: -544.306267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.306267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.306267 (E_RNA) where: Base-Base interactions energy: -389.093 where: short stacking energy: -145.273 Base-Backbone interact. energy: 1.391 local terms energy: -156.605053 where: bonds (distance) C4'-P energy: -37.372 bonds (distance) P-C4' energy: -15.135 flat angles C4'-P-C4' energy: -35.431 flat angles P-C4'-P energy: -28.424 tors. eta vs tors. theta energy: -40.244 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 228 Temperature: 1.250000 Total energy: -538.667953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.667953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.667953 (E_RNA) where: Base-Base interactions energy: -383.256 where: short stacking energy: -137.890 Base-Backbone interact. energy: 0.543 local terms energy: -155.954893 where: bonds (distance) C4'-P energy: -39.645 bonds (distance) P-C4' energy: -14.970 flat angles C4'-P-C4' energy: -34.210 flat angles P-C4'-P energy: -29.032 tors. eta vs tors. theta energy: -38.099 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 228 Temperature: 1.300000 Total energy: -538.086601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.086601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.086601 (E_RNA) where: Base-Base interactions energy: -386.863 where: short stacking energy: -142.802 Base-Backbone interact. energy: 1.440 local terms energy: -152.663711 where: bonds (distance) C4'-P energy: -38.071 bonds (distance) P-C4' energy: -13.603 flat angles C4'-P-C4' energy: -35.302 flat angles P-C4'-P energy: -24.524 tors. eta vs tors. theta energy: -41.165 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 228 Temperature: 1.350000 Total energy: -543.449811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.449811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.449811 (E_RNA) where: Base-Base interactions energy: -385.135 where: short stacking energy: -152.695 Base-Backbone interact. energy: 1.454 local terms energy: -159.768671 where: bonds (distance) C4'-P energy: -38.880 bonds (distance) P-C4' energy: -13.819 flat angles C4'-P-C4' energy: -36.394 flat angles P-C4'-P energy: -26.854 tors. eta vs tors. theta energy: -43.823 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 229 Temperature: 0.900000 Total energy: -552.472602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.472602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.472602 (E_RNA) where: Base-Base interactions energy: -394.167 where: short stacking energy: -151.216 Base-Backbone interact. energy: 1.437 local terms energy: -159.742630 where: bonds (distance) C4'-P energy: -38.622 bonds (distance) P-C4' energy: -15.424 flat angles C4'-P-C4' energy: -35.816 flat angles P-C4'-P energy: -27.120 tors. eta vs tors. theta energy: -42.760 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 229 Temperature: 0.950000 Total energy: -559.136091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.136091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.136091 (E_RNA) where: Base-Base interactions energy: -395.381 where: short stacking energy: -156.386 Base-Backbone interact. energy: -1.476 local terms energy: -162.279052 where: bonds (distance) C4'-P energy: -39.699 bonds (distance) P-C4' energy: -14.930 flat angles C4'-P-C4' energy: -35.143 flat angles P-C4'-P energy: -26.946 tors. eta vs tors. theta energy: -45.561 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 229 Temperature: 1.000000 Total energy: -552.644598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.644598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.644598 (E_RNA) where: Base-Base interactions energy: -392.009 where: short stacking energy: -155.122 Base-Backbone interact. energy: 1.520 local terms energy: -162.155862 where: bonds (distance) C4'-P energy: -39.794 bonds (distance) P-C4' energy: -14.501 flat angles C4'-P-C4' energy: -34.868 flat angles P-C4'-P energy: -28.691 tors. eta vs tors. theta energy: -44.303 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 229 Temperature: 1.050000 Total energy: -547.053119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.053119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.053119 (E_RNA) where: Base-Base interactions energy: -392.318 where: short stacking energy: -146.999 Base-Backbone interact. energy: 1.441 local terms energy: -156.176009 where: bonds (distance) C4'-P energy: -39.699 bonds (distance) P-C4' energy: -14.123 flat angles C4'-P-C4' energy: -33.930 flat angles P-C4'-P energy: -24.980 tors. eta vs tors. theta energy: -43.444 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 229 Temperature: 1.100000 Total energy: -533.873973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.873973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.873973 (E_RNA) where: Base-Base interactions energy: -382.370 where: short stacking energy: -140.884 Base-Backbone interact. energy: 1.319 local terms energy: -152.823208 where: bonds (distance) C4'-P energy: -37.409 bonds (distance) P-C4' energy: -15.156 flat angles C4'-P-C4' energy: -35.096 flat angles P-C4'-P energy: -26.798 tors. eta vs tors. theta energy: -38.365 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 229 Temperature: 1.150000 Total energy: -545.110400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.110400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.110400 (E_RNA) where: Base-Base interactions energy: -388.714 where: short stacking energy: -150.104 Base-Backbone interact. energy: 1.274 local terms energy: -157.671052 where: bonds (distance) C4'-P energy: -35.364 bonds (distance) P-C4' energy: -14.734 flat angles C4'-P-C4' energy: -36.589 flat angles P-C4'-P energy: -29.278 tors. eta vs tors. theta energy: -41.707 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 229 Temperature: 1.200000 Total energy: -554.977943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.977943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.977943 (E_RNA) where: Base-Base interactions energy: -400.950 where: short stacking energy: -145.389 Base-Backbone interact. energy: 1.368 local terms energy: -155.395953 where: bonds (distance) C4'-P energy: -39.583 bonds (distance) P-C4' energy: -14.473 flat angles C4'-P-C4' energy: -33.841 flat angles P-C4'-P energy: -25.400 tors. eta vs tors. theta energy: -42.100 Dist. restrs. and SS energy: 0.000 (S_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: 229 Temperature: 1.250000 Total energy: -542.493127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.493127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.493127 (E_RNA) where: Base-Base interactions energy: -388.700 where: short stacking energy: -149.724 Base-Backbone interact. energy: 1.442 local terms energy: -155.234967 where: bonds (distance) C4'-P energy: -38.826 bonds (distance) P-C4' energy: -15.160 flat angles C4'-P-C4' energy: -34.956 flat angles P-C4'-P energy: -26.708 tors. eta vs tors. theta energy: -39.586 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 229 Temperature: 1.300000 Total energy: -546.621824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.621824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.621824 (E_RNA) where: Base-Base interactions energy: -394.441 where: short stacking energy: -145.430 Base-Backbone interact. energy: 1.191 local terms energy: -153.371893 where: bonds (distance) C4'-P energy: -39.637 bonds (distance) P-C4' energy: -11.578 flat angles C4'-P-C4' energy: -35.805 flat angles P-C4'-P energy: -23.614 tors. eta vs tors. theta energy: -42.738 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 229 Temperature: 1.350000 Total energy: -551.096789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.096789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.096789 (E_RNA) where: Base-Base interactions energy: -389.337 where: short stacking energy: -153.050 Base-Backbone interact. energy: 1.453 local terms energy: -163.212825 where: bonds (distance) C4'-P energy: -39.023 bonds (distance) P-C4' energy: -15.392 flat angles C4'-P-C4' energy: -35.392 flat angles P-C4'-P energy: -28.430 tors. eta vs tors. theta energy: -44.975 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 230 Temperature: 0.900000 Total energy: -556.287458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.287458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.287458 (E_RNA) where: Base-Base interactions energy: -395.085 where: short stacking energy: -152.850 Base-Backbone interact. energy: 1.448 local terms energy: -162.650456 where: bonds (distance) C4'-P energy: -38.764 bonds (distance) P-C4' energy: -15.647 flat angles C4'-P-C4' energy: -33.822 flat angles P-C4'-P energy: -29.591 tors. eta vs tors. theta energy: -44.827 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 230 Temperature: 0.950000 Total energy: -555.075266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.075266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.075266 (E_RNA) where: Base-Base interactions energy: -393.548 where: short stacking energy: -153.083 Base-Backbone interact. energy: 1.443 local terms energy: -162.970426 where: bonds (distance) C4'-P energy: -39.815 bonds (distance) P-C4' energy: -15.184 flat angles C4'-P-C4' energy: -36.171 flat angles P-C4'-P energy: -27.907 tors. eta vs tors. theta energy: -43.894 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 230 Temperature: 1.000000 Total energy: -551.782761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.782761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.782761 (E_RNA) where: Base-Base interactions energy: -395.089 where: short stacking energy: -149.362 Base-Backbone interact. energy: 2.351 local terms energy: -159.044671 where: bonds (distance) C4'-P energy: -39.131 bonds (distance) P-C4' energy: -15.424 flat angles C4'-P-C4' energy: -34.595 flat angles P-C4'-P energy: -27.867 tors. eta vs tors. theta energy: -42.027 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 230 Temperature: 1.050000 Total energy: -556.816496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.816496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.816496 (E_RNA) where: Base-Base interactions energy: -398.357 where: short stacking energy: -146.541 Base-Backbone interact. energy: 0.265 local terms energy: -158.724331 where: bonds (distance) C4'-P energy: -37.479 bonds (distance) P-C4' energy: -15.160 flat angles C4'-P-C4' energy: -35.062 flat angles P-C4'-P energy: -27.943 tors. eta vs tors. theta energy: -43.080 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 230 Temperature: 1.100000 Total energy: -552.689743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.689743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.689743 (E_RNA) where: Base-Base interactions energy: -392.475 where: short stacking energy: -152.968 Base-Backbone interact. energy: 1.447 local terms energy: -161.661411 where: bonds (distance) C4'-P energy: -39.289 bonds (distance) P-C4' energy: -14.719 flat angles C4'-P-C4' energy: -36.038 flat angles P-C4'-P energy: -27.461 tors. eta vs tors. theta energy: -44.154 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 230 Temperature: 1.150000 Total energy: -554.191588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.191588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.191588 (E_RNA) where: Base-Base interactions energy: -395.120 where: short stacking energy: -150.637 Base-Backbone interact. energy: 0.798 local terms energy: -159.869069 where: bonds (distance) C4'-P energy: -38.179 bonds (distance) P-C4' energy: -15.653 flat angles C4'-P-C4' energy: -33.290 flat angles P-C4'-P energy: -28.832 tors. eta vs tors. theta energy: -43.914 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 230 Temperature: 1.200000 Total energy: -554.171637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.171637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.171637 (E_RNA) where: Base-Base interactions energy: -396.901 where: short stacking energy: -147.158 Base-Backbone interact. energy: 1.883 local terms energy: -159.154057 where: bonds (distance) C4'-P energy: -39.289 bonds (distance) P-C4' energy: -14.050 flat angles C4'-P-C4' energy: -35.711 flat angles P-C4'-P energy: -28.245 tors. eta vs tors. theta energy: -41.859 Dist. restrs. and SS energy: 0.000 (S_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: 230 Temperature: 1.250000 Total energy: -549.921037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.921037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.921037 (E_RNA) where: Base-Base interactions energy: -393.210 where: short stacking energy: -150.058 Base-Backbone interact. energy: 1.452 local terms energy: -158.162813 where: bonds (distance) C4'-P energy: -37.637 bonds (distance) P-C4' energy: -14.952 flat angles C4'-P-C4' energy: -35.992 flat angles P-C4'-P energy: -28.359 tors. eta vs tors. theta energy: -41.223 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 230 Temperature: 1.300000 Total energy: -542.135039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.135039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.135039 (E_RNA) where: Base-Base interactions energy: -385.302 where: short stacking energy: -139.921 Base-Backbone interact. energy: 1.192 local terms energy: -158.024826 where: bonds (distance) C4'-P energy: -39.777 bonds (distance) P-C4' energy: -15.160 flat angles C4'-P-C4' energy: -35.227 flat angles P-C4'-P energy: -27.800 tors. eta vs tors. theta energy: -40.060 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 230 Temperature: 1.350000 Total energy: -542.782849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.782849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.782849 (E_RNA) where: Base-Base interactions energy: -392.929 where: short stacking energy: -149.836 Base-Backbone interact. energy: 0.830 local terms energy: -150.683981 where: bonds (distance) C4'-P energy: -37.939 bonds (distance) P-C4' energy: -14.501 flat angles C4'-P-C4' energy: -28.494 flat angles P-C4'-P energy: -27.587 tors. eta vs tors. theta energy: -42.163 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 231 Temperature: 0.900000 Total energy: -557.916496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.916496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.916496 (E_RNA) where: Base-Base interactions energy: -394.947 where: short stacking energy: -157.293 Base-Backbone interact. energy: 1.455 local terms energy: -164.423983 where: bonds (distance) C4'-P energy: -39.699 bonds (distance) P-C4' energy: -14.190 flat angles C4'-P-C4' energy: -36.287 flat angles P-C4'-P energy: -28.983 tors. eta vs tors. theta energy: -45.266 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 231 Temperature: 0.950000 Total energy: -553.173956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.173956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.173956 (E_RNA) where: Base-Base interactions energy: -397.437 where: short stacking energy: -148.989 Base-Backbone interact. energy: 1.439 local terms energy: -157.176740 where: bonds (distance) C4'-P energy: -39.131 bonds (distance) P-C4' energy: -14.617 flat angles C4'-P-C4' energy: -35.970 flat angles P-C4'-P energy: -27.514 tors. eta vs tors. theta energy: -39.945 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 231 Temperature: 1.000000 Total energy: -550.499168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.499168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.499168 (E_RNA) where: Base-Base interactions energy: -392.894 where: short stacking energy: -152.955 Base-Backbone interact. energy: 2.691 local terms energy: -160.296250 where: bonds (distance) C4'-P energy: -38.333 bonds (distance) P-C4' energy: -15.396 flat angles C4'-P-C4' energy: -35.198 flat angles P-C4'-P energy: -28.205 tors. eta vs tors. theta energy: -43.165 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 231 Temperature: 1.050000 Total energy: -553.420613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.420613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.420613 (E_RNA) where: Base-Base interactions energy: -393.546 where: short stacking energy: -153.843 Base-Backbone interact. energy: 1.235 local terms energy: -161.109390 where: bonds (distance) C4'-P energy: -38.854 bonds (distance) P-C4' energy: -13.853 flat angles C4'-P-C4' energy: -34.568 flat angles P-C4'-P energy: -28.384 tors. eta vs tors. theta energy: -45.451 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 231 Temperature: 1.100000 Total energy: -563.377585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.377585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.377585 (E_RNA) where: Base-Base interactions energy: -408.310 where: short stacking energy: -147.161 Base-Backbone interact. energy: 1.960 local terms energy: -157.027560 where: bonds (distance) C4'-P energy: -38.858 bonds (distance) P-C4' energy: -15.181 flat angles C4'-P-C4' energy: -33.591 flat angles P-C4'-P energy: -26.260 tors. eta vs tors. theta energy: -43.137 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 231 Temperature: 1.150000 Total energy: -550.038038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.038038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.038038 (E_RNA) where: Base-Base interactions energy: -392.646 where: short stacking energy: -144.562 Base-Backbone interact. energy: 0.700 local terms energy: -158.091966 where: bonds (distance) C4'-P energy: -38.667 bonds (distance) P-C4' energy: -14.343 flat angles C4'-P-C4' energy: -36.203 flat angles P-C4'-P energy: -27.586 tors. eta vs tors. theta energy: -41.292 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 231 Temperature: 1.200000 Total energy: -546.120168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.120168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.120168 (E_RNA) where: Base-Base interactions energy: -390.855 where: short stacking energy: -146.206 Base-Backbone interact. energy: 1.373 local terms energy: -156.637907 where: bonds (distance) C4'-P energy: -38.168 bonds (distance) P-C4' energy: -15.417 flat angles C4'-P-C4' energy: -36.025 flat angles P-C4'-P energy: -26.981 tors. eta vs tors. theta energy: -40.046 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 231 Temperature: 1.250000 Total energy: -550.338570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.338570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.338570 (E_RNA) where: Base-Base interactions energy: -390.928 where: short stacking energy: -153.186 Base-Backbone interact. energy: 1.456 local terms energy: -160.867367 where: bonds (distance) C4'-P energy: -39.103 bonds (distance) P-C4' energy: -14.709 flat angles C4'-P-C4' energy: -33.973 flat angles P-C4'-P energy: -28.643 tors. eta vs tors. theta energy: -44.440 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 231 Temperature: 1.300000 Total energy: -555.335923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.335923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.335923 (E_RNA) where: Base-Base interactions energy: -393.757 where: short stacking energy: -155.195 Base-Backbone interact. energy: 1.442 local terms energy: -163.021281 where: bonds (distance) C4'-P energy: -38.552 bonds (distance) P-C4' energy: -15.414 flat angles C4'-P-C4' energy: -36.115 flat angles P-C4'-P energy: -29.664 tors. eta vs tors. theta energy: -43.277 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 231 Temperature: 1.350000 Total energy: -539.818334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.818334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.818334 (E_RNA) where: Base-Base interactions energy: -386.678 where: short stacking energy: -148.057 Base-Backbone interact. energy: 1.409 local terms energy: -154.549203 where: bonds (distance) C4'-P energy: -39.066 bonds (distance) P-C4' energy: -14.923 flat angles C4'-P-C4' energy: -34.205 flat angles P-C4'-P energy: -25.516 tors. eta vs tors. theta energy: -40.839 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 232 Temperature: 0.900000 Total energy: -554.622202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.622202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.622202 (E_RNA) where: Base-Base interactions energy: -392.546 where: short stacking energy: -155.521 Base-Backbone interact. energy: 1.419 local terms energy: -163.495234 where: bonds (distance) C4'-P energy: -39.056 bonds (distance) P-C4' energy: -15.421 flat angles C4'-P-C4' energy: -36.145 flat angles P-C4'-P energy: -28.931 tors. eta vs tors. theta energy: -43.943 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 232 Temperature: 0.950000 Total energy: -555.163646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.163646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.163646 (E_RNA) where: Base-Base interactions energy: -393.760 where: short stacking energy: -154.203 Base-Backbone interact. energy: 1.455 local terms energy: -162.858971 where: bonds (distance) C4'-P energy: -39.289 bonds (distance) P-C4' energy: -15.417 flat angles C4'-P-C4' energy: -36.039 flat angles P-C4'-P energy: -29.243 tors. eta vs tors. theta energy: -42.871 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 232 Temperature: 1.000000 Total energy: -551.561220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.561220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.561220 (E_RNA) where: Base-Base interactions energy: -389.348 where: short stacking energy: -151.378 Base-Backbone interact. energy: 1.414 local terms energy: -163.627513 where: bonds (distance) C4'-P energy: -38.631 bonds (distance) P-C4' energy: -15.650 flat angles C4'-P-C4' energy: -34.980 flat angles P-C4'-P energy: -28.527 tors. eta vs tors. theta energy: -45.839 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 232 Temperature: 1.050000 Total energy: -553.999000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.999000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.999000 (E_RNA) where: Base-Base interactions energy: -394.670 where: short stacking energy: -155.338 Base-Backbone interact. energy: 1.717 local terms energy: -161.045837 where: bonds (distance) C4'-P energy: -38.163 bonds (distance) P-C4' energy: -14.899 flat angles C4'-P-C4' energy: -36.288 flat angles P-C4'-P energy: -27.317 tors. eta vs tors. theta energy: -44.379 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 232 Temperature: 1.100000 Total energy: -543.717747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.717747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.717747 (E_RNA) where: Base-Base interactions energy: -386.316 where: short stacking energy: -147.739 Base-Backbone interact. energy: 1.451 local terms energy: -158.852593 where: bonds (distance) C4'-P energy: -36.900 bonds (distance) P-C4' energy: -13.247 flat angles C4'-P-C4' energy: -34.876 flat angles P-C4'-P energy: -28.365 tors. eta vs tors. theta energy: -45.465 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 232 Temperature: 1.150000 Total energy: -549.623588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.623588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.623588 (E_RNA) where: Base-Base interactions energy: -395.686 where: short stacking energy: -148.037 Base-Backbone interact. energy: 1.315 local terms energy: -155.253134 where: bonds (distance) C4'-P energy: -39.235 bonds (distance) P-C4' energy: -12.715 flat angles C4'-P-C4' energy: -35.652 flat angles P-C4'-P energy: -24.403 tors. eta vs tors. theta energy: -43.248 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 232 Temperature: 1.200000 Total energy: -544.215093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.215093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.215093 (E_RNA) where: Base-Base interactions energy: -386.577 where: short stacking energy: -149.785 Base-Backbone interact. energy: 1.454 local terms energy: -159.091906 where: bonds (distance) C4'-P energy: -38.730 bonds (distance) P-C4' energy: -15.650 flat angles C4'-P-C4' energy: -32.996 flat angles P-C4'-P energy: -28.135 tors. eta vs tors. theta energy: -43.582 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 232 Temperature: 1.250000 Total energy: -545.193826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.193826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.193826 (E_RNA) where: Base-Base interactions energy: -390.374 where: short stacking energy: -143.944 Base-Backbone interact. energy: 1.362 local terms energy: -156.181622 where: bonds (distance) C4'-P energy: -38.394 bonds (distance) P-C4' energy: -14.963 flat angles C4'-P-C4' energy: -32.780 flat angles P-C4'-P energy: -27.754 tors. eta vs tors. theta energy: -42.291 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 232 Temperature: 1.300000 Total energy: -542.948781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.948781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.948781 (E_RNA) where: Base-Base interactions energy: -389.999 where: short stacking energy: -154.676 Base-Backbone interact. energy: 1.400 local terms energy: -154.349738 where: bonds (distance) C4'-P energy: -39.297 bonds (distance) P-C4' energy: -11.290 flat angles C4'-P-C4' energy: -34.344 flat angles P-C4'-P energy: -26.692 tors. eta vs tors. theta energy: -42.727 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 232 Temperature: 1.350000 Total energy: -556.195267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.195267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.195267 (E_RNA) where: Base-Base interactions energy: -396.910 where: short stacking energy: -154.077 Base-Backbone interact. energy: 1.298 local terms energy: -160.582658 where: bonds (distance) C4'-P energy: -39.512 bonds (distance) P-C4' energy: -15.650 flat angles C4'-P-C4' energy: -35.094 flat angles P-C4'-P energy: -28.134 tors. eta vs tors. theta energy: -42.192 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 233 Temperature: 0.900000 Total energy: -555.855659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.855659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.855659 (E_RNA) where: Base-Base interactions energy: -393.155 where: short stacking energy: -154.106 Base-Backbone interact. energy: 0.833 local terms energy: -163.533653 where: bonds (distance) C4'-P energy: -39.255 bonds (distance) P-C4' energy: -15.421 flat angles C4'-P-C4' energy: -35.692 flat angles P-C4'-P energy: -29.508 tors. eta vs tors. theta energy: -43.658 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 233 Temperature: 0.950000 Total energy: -554.340697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.340697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.340697 (E_RNA) where: Base-Base interactions energy: -390.134 where: short stacking energy: -154.086 Base-Backbone interact. energy: 0.998 local terms energy: -165.204853 where: bonds (distance) C4'-P energy: -39.459 bonds (distance) P-C4' energy: -15.417 flat angles C4'-P-C4' energy: -36.392 flat angles P-C4'-P energy: -27.694 tors. eta vs tors. theta energy: -46.243 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 233 Temperature: 1.000000 Total energy: -554.427118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.427118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.427118 (E_RNA) where: Base-Base interactions energy: -397.727 where: short stacking energy: -141.971 Base-Backbone interact. energy: 1.357 local terms energy: -158.057233 where: bonds (distance) C4'-P energy: -39.876 bonds (distance) P-C4' energy: -15.650 flat angles C4'-P-C4' energy: -34.318 flat angles P-C4'-P energy: -26.157 tors. eta vs tors. theta energy: -42.056 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 233 Temperature: 1.050000 Total energy: -553.785823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.785823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.785823 (E_RNA) where: Base-Base interactions energy: -393.544 where: short stacking energy: -149.561 Base-Backbone interact. energy: 1.408 local terms energy: -161.649720 where: bonds (distance) C4'-P energy: -39.131 bonds (distance) P-C4' energy: -15.163 flat angles C4'-P-C4' energy: -35.827 flat angles P-C4'-P energy: -28.250 tors. eta vs tors. theta energy: -43.278 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 233 Temperature: 1.100000 Total energy: -547.512002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.512002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.512002 (E_RNA) where: Base-Base interactions energy: -388.239 where: short stacking energy: -151.795 Base-Backbone interact. energy: 1.454 local terms energy: -160.726790 where: bonds (distance) C4'-P energy: -39.876 bonds (distance) P-C4' energy: -15.160 flat angles C4'-P-C4' energy: -35.259 flat angles P-C4'-P energy: -26.984 tors. eta vs tors. theta energy: -43.448 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 233 Temperature: 1.150000 Total energy: -558.545965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.545965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.545965 (E_RNA) where: Base-Base interactions energy: -398.504 where: short stacking energy: -154.348 Base-Backbone interact. energy: 1.838 local terms energy: -161.879249 where: bonds (distance) C4'-P energy: -39.984 bonds (distance) P-C4' energy: -15.417 flat angles C4'-P-C4' energy: -34.280 flat angles P-C4'-P energy: -29.402 tors. eta vs tors. theta energy: -42.796 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 233 Temperature: 1.200000 Total energy: -551.303991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.303991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.303991 (E_RNA) where: Base-Base interactions energy: -392.319 where: short stacking energy: -150.664 Base-Backbone interact. energy: 1.441 local terms energy: -160.426181 where: bonds (distance) C4'-P energy: -36.528 bonds (distance) P-C4' energy: -15.392 flat angles C4'-P-C4' energy: -36.446 flat angles P-C4'-P energy: -28.504 tors. eta vs tors. theta energy: -43.555 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 233 Temperature: 1.250000 Total energy: -542.533381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.533381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.533381 (E_RNA) where: Base-Base interactions energy: -386.412 where: short stacking energy: -145.987 Base-Backbone interact. energy: 1.357 local terms energy: -157.478101 where: bonds (distance) C4'-P energy: -38.527 bonds (distance) P-C4' energy: -14.283 flat angles C4'-P-C4' energy: -36.338 flat angles P-C4'-P energy: -27.187 tors. eta vs tors. theta energy: -41.143 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 233 Temperature: 1.300000 Total energy: -546.590187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.590187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.590187 (E_RNA) where: Base-Base interactions energy: -393.884 where: short stacking energy: -146.632 Base-Backbone interact. energy: 0.781 local terms energy: -153.487064 where: bonds (distance) C4'-P energy: -36.945 bonds (distance) P-C4' energy: -14.899 flat angles C4'-P-C4' energy: -34.994 flat angles P-C4'-P energy: -24.366 tors. eta vs tors. theta energy: -42.283 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 233 Temperature: 1.350000 Total energy: -541.252649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.252649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.252649 (E_RNA) where: Base-Base interactions energy: -386.771 where: short stacking energy: -147.692 Base-Backbone interact. energy: 1.447 local terms energy: -155.928333 where: bonds (distance) C4'-P energy: -39.760 bonds (distance) P-C4' energy: -13.930 flat angles C4'-P-C4' energy: -34.998 flat angles P-C4'-P energy: -25.511 tors. eta vs tors. theta energy: -41.729 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 234 Temperature: 0.900000 Total energy: -556.435451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.435451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.435451 (E_RNA) where: Base-Base interactions energy: -395.782 where: short stacking energy: -153.006 Base-Backbone interact. energy: 1.390 local terms energy: -162.043364 where: bonds (distance) C4'-P energy: -38.506 bonds (distance) P-C4' energy: -15.184 flat angles C4'-P-C4' energy: -36.606 flat angles P-C4'-P energy: -29.172 tors. eta vs tors. theta energy: -42.575 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 234 Temperature: 0.950000 Total energy: -556.434801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.434801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.434801 (E_RNA) where: Base-Base interactions energy: -391.141 where: short stacking energy: -156.241 Base-Backbone interact. energy: 0.835 local terms energy: -166.128558 where: bonds (distance) C4'-P energy: -39.459 bonds (distance) P-C4' energy: -15.421 flat angles C4'-P-C4' energy: -35.956 flat angles P-C4'-P energy: -28.861 tors. eta vs tors. theta energy: -46.433 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 234 Temperature: 1.000000 Total energy: -554.712026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.712026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.712026 (E_RNA) where: Base-Base interactions energy: -393.522 where: short stacking energy: -152.101 Base-Backbone interact. energy: 1.448 local terms energy: -162.637906 where: bonds (distance) C4'-P energy: -39.583 bonds (distance) P-C4' energy: -15.184 flat angles C4'-P-C4' energy: -34.808 flat angles P-C4'-P energy: -28.946 tors. eta vs tors. theta energy: -44.116 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 234 Temperature: 1.050000 Total energy: -553.698945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.698945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.698945 (E_RNA) where: Base-Base interactions energy: -394.791 where: short stacking energy: -154.132 Base-Backbone interact. energy: 1.436 local terms energy: -160.343718 where: bonds (distance) C4'-P energy: -39.467 bonds (distance) P-C4' energy: -15.160 flat angles C4'-P-C4' energy: -36.361 flat angles P-C4'-P energy: -26.819 tors. eta vs tors. theta energy: -42.537 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 234 Temperature: 1.100000 Total energy: -546.071707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.071707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.071707 (E_RNA) where: Base-Base interactions energy: -388.019 where: short stacking energy: -148.784 Base-Backbone interact. energy: 1.437 local terms energy: -159.489585 where: bonds (distance) C4'-P energy: -38.117 bonds (distance) P-C4' energy: -15.392 flat angles C4'-P-C4' energy: -34.722 flat angles P-C4'-P energy: -28.571 tors. eta vs tors. theta energy: -42.687 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 234 Temperature: 1.150000 Total energy: -552.687215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.687215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.687215 (E_RNA) where: Base-Base interactions energy: -392.448 where: short stacking energy: -151.803 Base-Backbone interact. energy: 1.451 local terms energy: -161.690200 where: bonds (distance) C4'-P energy: -39.876 bonds (distance) P-C4' energy: -13.853 flat angles C4'-P-C4' energy: -35.359 flat angles P-C4'-P energy: -29.652 tors. eta vs tors. theta energy: -42.951 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 234 Temperature: 1.200000 Total energy: -540.554624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.554624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.554624 (E_RNA) where: Base-Base interactions energy: -381.805 where: short stacking energy: -147.530 Base-Backbone interact. energy: 0.828 local terms energy: -159.578514 where: bonds (distance) C4'-P energy: -39.885 bonds (distance) P-C4' energy: -12.363 flat angles C4'-P-C4' energy: -36.113 flat angles P-C4'-P energy: -25.499 tors. eta vs tors. theta energy: -45.720 Dist. restrs. and SS energy: 0.000 (S_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: 234 Temperature: 1.250000 Total energy: -550.044097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.044097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.044097 (E_RNA) where: Base-Base interactions energy: -391.059 where: short stacking energy: -151.756 Base-Backbone interact. energy: 1.443 local terms energy: -160.428157 where: bonds (distance) C4'-P energy: -39.992 bonds (distance) P-C4' energy: -13.930 flat angles C4'-P-C4' energy: -35.379 flat angles P-C4'-P energy: -27.972 tors. eta vs tors. theta energy: -43.154 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 234 Temperature: 1.300000 Total energy: -542.078858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.078858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.078858 (E_RNA) where: Base-Base interactions energy: -389.815 where: short stacking energy: -140.292 Base-Backbone interact. energy: 1.450 local terms energy: -153.713214 where: bonds (distance) C4'-P energy: -39.397 bonds (distance) P-C4' energy: -15.414 flat angles C4'-P-C4' energy: -35.227 flat angles P-C4'-P energy: -25.464 tors. eta vs tors. theta energy: -38.212 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 234 Temperature: 1.350000 Total energy: -545.297586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.297586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.297586 (E_RNA) where: Base-Base interactions energy: -392.898 where: short stacking energy: -147.011 Base-Backbone interact. energy: 1.427 local terms energy: -153.827331 where: bonds (distance) C4'-P energy: -38.702 bonds (distance) P-C4' energy: -15.660 flat angles C4'-P-C4' energy: -32.553 flat angles P-C4'-P energy: -25.614 tors. eta vs tors. theta energy: -41.299 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 235 Temperature: 0.900000 Total energy: -556.232996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.232996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.232996 (E_RNA) where: Base-Base interactions energy: -394.493 where: short stacking energy: -155.393 Base-Backbone interact. energy: 1.609 local terms energy: -163.349547 where: bonds (distance) C4'-P energy: -39.760 bonds (distance) P-C4' energy: -14.381 flat angles C4'-P-C4' energy: -36.377 flat angles P-C4'-P energy: -28.566 tors. eta vs tors. theta energy: -44.266 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 235 Temperature: 0.950000 Total energy: -558.863914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.863914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.863914 (E_RNA) where: Base-Base interactions energy: -397.971 where: short stacking energy: -158.752 Base-Backbone interact. energy: 1.454 local terms energy: -162.347130 where: bonds (distance) C4'-P energy: -38.225 bonds (distance) P-C4' energy: -15.156 flat angles C4'-P-C4' energy: -33.813 flat angles P-C4'-P energy: -28.262 tors. eta vs tors. theta energy: -46.891 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 235 Temperature: 1.000000 Total energy: -556.415171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.415171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.415171 (E_RNA) where: Base-Base interactions energy: -398.061 where: short stacking energy: -151.400 Base-Backbone interact. energy: 1.436 local terms energy: -159.790217 where: bonds (distance) C4'-P energy: -39.769 bonds (distance) P-C4' energy: -14.215 flat angles C4'-P-C4' energy: -34.134 flat angles P-C4'-P energy: -29.791 tors. eta vs tors. theta energy: -41.881 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 235 Temperature: 1.050000 Total energy: -547.965742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.965742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.965742 (E_RNA) where: Base-Base interactions energy: -392.813 where: short stacking energy: -147.508 Base-Backbone interact. energy: 1.372 local terms energy: -156.524778 where: bonds (distance) C4'-P energy: -38.510 bonds (distance) P-C4' energy: -10.989 flat angles C4'-P-C4' energy: -35.502 flat angles P-C4'-P energy: -29.909 tors. eta vs tors. theta energy: -41.615 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 235 Temperature: 1.100000 Total energy: -542.523724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.523724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.523724 (E_RNA) where: Base-Base interactions energy: -387.621 where: short stacking energy: -149.609 Base-Backbone interact. energy: 1.450 local terms energy: -156.352979 where: bonds (distance) C4'-P energy: -38.271 bonds (distance) P-C4' energy: -15.650 flat angles C4'-P-C4' energy: -35.552 flat angles P-C4'-P energy: -26.213 tors. eta vs tors. theta energy: -40.667 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 235 Temperature: 1.150000 Total energy: -558.733437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.733437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.733437 (E_RNA) where: Base-Base interactions energy: -398.301 where: short stacking energy: -154.794 Base-Backbone interact. energy: 1.383 local terms energy: -161.815012 where: bonds (distance) C4'-P energy: -38.845 bonds (distance) P-C4' energy: -14.638 flat angles C4'-P-C4' energy: -34.892 flat angles P-C4'-P energy: -27.460 tors. eta vs tors. theta energy: -45.979 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 235 Temperature: 1.200000 Total energy: -542.470837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.470837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.470837 (E_RNA) where: Base-Base interactions energy: -389.837 where: short stacking energy: -144.981 Base-Backbone interact. energy: 1.347 local terms energy: -153.981294 where: bonds (distance) C4'-P energy: -39.984 bonds (distance) P-C4' energy: -15.399 flat angles C4'-P-C4' energy: -33.844 flat angles P-C4'-P energy: -22.335 tors. eta vs tors. theta energy: -42.419 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 235 Temperature: 1.250000 Total energy: -532.492126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.492126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.492126 (E_RNA) where: Base-Base interactions energy: -379.889 where: short stacking energy: -146.847 Base-Backbone interact. energy: 1.446 local terms energy: -154.048992 where: bonds (distance) C4'-P energy: -37.665 bonds (distance) P-C4' energy: -15.414 flat angles C4'-P-C4' energy: -34.819 flat angles P-C4'-P energy: -27.309 tors. eta vs tors. theta energy: -38.841 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 235 Temperature: 1.300000 Total energy: -544.634962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.634962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.634962 (E_RNA) where: Base-Base interactions energy: -387.861 where: short stacking energy: -146.209 Base-Backbone interact. energy: 2.537 local terms energy: -159.310949 where: bonds (distance) C4'-P energy: -39.049 bonds (distance) P-C4' energy: -14.114 flat angles C4'-P-C4' energy: -35.640 flat angles P-C4'-P energy: -28.897 tors. eta vs tors. theta energy: -41.612 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 235 Temperature: 1.350000 Total energy: -549.270279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.270279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.270279 (E_RNA) where: Base-Base interactions energy: -392.595 where: short stacking energy: -152.054 Base-Backbone interact. energy: 1.456 local terms energy: -158.131145 where: bonds (distance) C4'-P energy: -39.583 bonds (distance) P-C4' energy: -14.243 flat angles C4'-P-C4' energy: -35.271 flat angles P-C4'-P energy: -25.912 tors. eta vs tors. theta energy: -43.121 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 236 Temperature: 0.900000 Total energy: -557.928935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.928935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.928935 (E_RNA) where: Base-Base interactions energy: -395.325 where: short stacking energy: -158.400 Base-Backbone interact. energy: 1.459 local terms energy: -164.063190 where: bonds (distance) C4'-P energy: -39.699 bonds (distance) P-C4' energy: -14.642 flat angles C4'-P-C4' energy: -35.784 flat angles P-C4'-P energy: -27.342 tors. eta vs tors. theta energy: -46.597 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 236 Temperature: 0.950000 Total energy: -552.843227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.843227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.843227 (E_RNA) where: Base-Base interactions energy: -393.260 where: short stacking energy: -152.914 Base-Backbone interact. energy: 1.411 local terms energy: -160.994713 where: bonds (distance) C4'-P energy: -39.119 bonds (distance) P-C4' energy: -13.402 flat angles C4'-P-C4' energy: -36.199 flat angles P-C4'-P energy: -28.295 tors. eta vs tors. theta energy: -43.979 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 236 Temperature: 1.000000 Total energy: -555.268153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.268153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.268153 (E_RNA) where: Base-Base interactions energy: -392.345 where: short stacking energy: -152.069 Base-Backbone interact. energy: 1.457 local terms energy: -164.379658 where: bonds (distance) C4'-P energy: -39.777 bonds (distance) P-C4' energy: -15.414 flat angles C4'-P-C4' energy: -35.939 flat angles P-C4'-P energy: -29.274 tors. eta vs tors. theta energy: -43.976 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 236 Temperature: 1.050000 Total energy: -550.045563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.045563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.045563 (E_RNA) where: Base-Base interactions energy: -389.955 where: short stacking energy: -147.066 Base-Backbone interact. energy: 1.249 local terms energy: -161.338844 where: bonds (distance) C4'-P energy: -39.351 bonds (distance) P-C4' energy: -14.022 flat angles C4'-P-C4' energy: -35.830 flat angles P-C4'-P energy: -28.884 tors. eta vs tors. theta energy: -43.252 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 236 Temperature: 1.100000 Total energy: -551.542101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.542101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.542101 (E_RNA) where: Base-Base interactions energy: -390.938 where: short stacking energy: -152.361 Base-Backbone interact. energy: 1.363 local terms energy: -161.967124 where: bonds (distance) C4'-P energy: -38.837 bonds (distance) P-C4' energy: -15.650 flat angles C4'-P-C4' energy: -35.788 flat angles P-C4'-P energy: -29.043 tors. eta vs tors. theta energy: -42.649 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 236 Temperature: 1.150000 Total energy: -546.178348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.178348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.178348 (E_RNA) where: Base-Base interactions energy: -394.276 where: short stacking energy: -151.395 Base-Backbone interact. energy: 1.002 local terms energy: -152.904470 where: bonds (distance) C4'-P energy: -38.341 bonds (distance) P-C4' energy: -14.240 flat angles C4'-P-C4' energy: -32.208 flat angles P-C4'-P energy: -26.410 tors. eta vs tors. theta energy: -41.705 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 236 Temperature: 1.200000 Total energy: -548.840148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.840148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.840148 (E_RNA) where: Base-Base interactions energy: -388.615 where: short stacking energy: -146.970 Base-Backbone interact. energy: 1.456 local terms energy: -161.680757 where: bonds (distance) C4'-P energy: -39.760 bonds (distance) P-C4' energy: -14.730 flat angles C4'-P-C4' energy: -35.206 flat angles P-C4'-P energy: -29.042 tors. eta vs tors. theta energy: -42.942 Dist. restrs. and SS energy: 0.000 (S_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: 236 Temperature: 1.250000 Total energy: -554.980304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.980304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.980304 (E_RNA) where: Base-Base interactions energy: -392.983 where: short stacking energy: -156.052 Base-Backbone interact. energy: 1.424 local terms energy: -163.421355 where: bonds (distance) C4'-P energy: -37.691 bonds (distance) P-C4' energy: -15.421 flat angles C4'-P-C4' energy: -35.080 flat angles P-C4'-P energy: -29.018 tors. eta vs tors. theta energy: -46.212 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 236 Temperature: 1.300000 Total energy: -539.131295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.131295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.131295 (E_RNA) where: Base-Base interactions energy: -386.726 where: short stacking energy: -151.805 Base-Backbone interact. energy: 2.173 local terms energy: -154.578394 where: bonds (distance) C4'-P energy: -38.378 bonds (distance) P-C4' energy: -15.156 flat angles C4'-P-C4' energy: -33.006 flat angles P-C4'-P energy: -28.318 tors. eta vs tors. theta energy: -39.720 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 236 Temperature: 1.350000 Total energy: -543.748478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.748478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.748478 (E_RNA) where: Base-Base interactions energy: -388.275 where: short stacking energy: -148.708 Base-Backbone interact. energy: 1.424 local terms energy: -156.897210 where: bonds (distance) C4'-P energy: -37.248 bonds (distance) P-C4' energy: -14.970 flat angles C4'-P-C4' energy: -35.807 flat angles P-C4'-P energy: -28.591 tors. eta vs tors. theta energy: -40.281 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 237 Temperature: 0.900000 Total energy: -557.209185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.209185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.209185 (E_RNA) where: Base-Base interactions energy: -393.266 where: short stacking energy: -156.075 Base-Backbone interact. energy: 1.450 local terms energy: -165.393098 where: bonds (distance) C4'-P energy: -39.574 bonds (distance) P-C4' energy: -15.427 flat angles C4'-P-C4' energy: -35.015 flat angles P-C4'-P energy: -28.972 tors. eta vs tors. theta energy: -46.404 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 237 Temperature: 0.950000 Total energy: -553.822086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.822086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.822086 (E_RNA) where: Base-Base interactions energy: -391.602 where: short stacking energy: -152.232 Base-Backbone interact. energy: 1.589 local terms energy: -163.808865 where: bonds (distance) C4'-P energy: -40.001 bonds (distance) P-C4' energy: -15.647 flat angles C4'-P-C4' energy: -35.702 flat angles P-C4'-P energy: -28.735 tors. eta vs tors. theta energy: -43.724 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 237 Temperature: 1.000000 Total energy: -557.457117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.457117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.457117 (E_RNA) where: Base-Base interactions energy: -399.900 where: short stacking energy: -148.774 Base-Backbone interact. energy: 0.419 local terms energy: -157.976556 where: bonds (distance) C4'-P energy: -37.807 bonds (distance) P-C4' energy: -15.421 flat angles C4'-P-C4' energy: -36.325 flat angles P-C4'-P energy: -27.079 tors. eta vs tors. theta energy: -41.344 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 237 Temperature: 1.050000 Total energy: -552.451601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.451601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.451601 (E_RNA) where: Base-Base interactions energy: -398.883 where: short stacking energy: -154.804 Base-Backbone interact. energy: 1.206 local terms energy: -154.775180 where: bonds (distance) C4'-P energy: -36.590 bonds (distance) P-C4' energy: -14.240 flat angles C4'-P-C4' energy: -34.044 flat angles P-C4'-P energy: -29.130 tors. eta vs tors. theta energy: -40.772 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 237 Temperature: 1.100000 Total energy: -544.054033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.054033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.054033 (E_RNA) where: Base-Base interactions energy: -388.700 where: short stacking energy: -149.148 Base-Backbone interact. energy: 1.420 local terms energy: -156.773627 where: bonds (distance) C4'-P energy: -40.001 bonds (distance) P-C4' energy: -14.476 flat angles C4'-P-C4' energy: -35.096 flat angles P-C4'-P energy: -25.268 tors. eta vs tors. theta energy: -41.933 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 237 Temperature: 1.150000 Total energy: -557.741652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.741652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.741652 (E_RNA) where: Base-Base interactions energy: -396.967 where: short stacking energy: -151.769 Base-Backbone interact. energy: 1.098 local terms energy: -161.872799 where: bonds (distance) C4'-P energy: -38.816 bonds (distance) P-C4' energy: -14.737 flat angles C4'-P-C4' energy: -36.029 flat angles P-C4'-P energy: -28.785 tors. eta vs tors. theta energy: -43.505 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 237 Temperature: 1.200000 Total energy: -544.374721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.374721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.374721 (E_RNA) where: Base-Base interactions energy: -388.916 where: short stacking energy: -150.353 Base-Backbone interact. energy: 1.357 local terms energy: -156.816142 where: bonds (distance) C4'-P energy: -39.512 bonds (distance) P-C4' energy: -14.712 flat angles C4'-P-C4' energy: -32.468 flat angles P-C4'-P energy: -28.194 tors. eta vs tors. theta energy: -41.929 Dist. restrs. and SS energy: 0.000 (S_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: 237 Temperature: 1.250000 Total energy: -545.633327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.633327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.633327 (E_RNA) where: Base-Base interactions energy: -389.845 where: short stacking energy: -149.665 Base-Backbone interact. energy: 1.456 local terms energy: -157.243615 where: bonds (distance) C4'-P energy: -40.108 bonds (distance) P-C4' energy: -15.657 flat angles C4'-P-C4' energy: -33.805 flat angles P-C4'-P energy: -27.863 tors. eta vs tors. theta energy: -39.810 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 237 Temperature: 1.300000 Total energy: -544.311061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.311061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.311061 (E_RNA) where: Base-Base interactions energy: -391.524 where: short stacking energy: -155.313 Base-Backbone interact. energy: 1.456 local terms energy: -154.242812 where: bonds (distance) C4'-P energy: -37.152 bonds (distance) P-C4' energy: -13.014 flat angles C4'-P-C4' energy: -34.986 flat angles P-C4'-P energy: -24.749 tors. eta vs tors. theta energy: -44.343 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 237 Temperature: 1.350000 Total energy: -542.426724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.426724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.426724 (E_RNA) where: Base-Base interactions energy: -386.803 where: short stacking energy: -147.255 Base-Backbone interact. energy: 1.393 local terms energy: -157.016297 where: bonds (distance) C4'-P energy: -38.738 bonds (distance) P-C4' energy: -14.265 flat angles C4'-P-C4' energy: -32.467 flat angles P-C4'-P energy: -28.408 tors. eta vs tors. theta energy: -43.138 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 238 Temperature: 0.900000 Total energy: -558.580320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.580320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.580320 (E_RNA) where: Base-Base interactions energy: -394.762 where: short stacking energy: -156.565 Base-Backbone interact. energy: 1.434 local terms energy: -165.252259 where: bonds (distance) C4'-P energy: -38.286 bonds (distance) P-C4' energy: -15.392 flat angles C4'-P-C4' energy: -36.921 flat angles P-C4'-P energy: -27.531 tors. eta vs tors. theta energy: -47.122 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 238 Temperature: 0.950000 Total energy: -551.812733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.812733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.812733 (E_RNA) where: Base-Base interactions energy: -393.767 where: short stacking energy: -154.256 Base-Backbone interact. energy: 1.430 local terms energy: -159.476010 where: bonds (distance) C4'-P energy: -37.139 bonds (distance) P-C4' energy: -14.963 flat angles C4'-P-C4' energy: -36.538 flat angles P-C4'-P energy: -28.260 tors. eta vs tors. theta energy: -42.575 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 238 Temperature: 1.000000 Total energy: -549.860324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.860324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.860324 (E_RNA) where: Base-Base interactions energy: -396.489 where: short stacking energy: -147.839 Base-Backbone interact. energy: 1.446 local terms energy: -154.817498 where: bonds (distance) C4'-P energy: -39.815 bonds (distance) P-C4' energy: -13.043 flat angles C4'-P-C4' energy: -34.143 flat angles P-C4'-P energy: -27.460 tors. eta vs tors. theta energy: -40.357 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 238 Temperature: 1.050000 Total energy: -551.003285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.003285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.003285 (E_RNA) where: Base-Base interactions energy: -392.730 where: short stacking energy: -148.339 Base-Backbone interact. energy: 0.892 local terms energy: -159.165382 where: bonds (distance) C4'-P energy: -38.071 bonds (distance) P-C4' energy: -14.970 flat angles C4'-P-C4' energy: -35.461 flat angles P-C4'-P energy: -28.608 tors. eta vs tors. theta energy: -42.056 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 238 Temperature: 1.100000 Total energy: -554.806805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.806805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.806805 (E_RNA) where: Base-Base interactions energy: -395.244 where: short stacking energy: -154.232 Base-Backbone interact. energy: 2.027 local terms energy: -161.589014 where: bonds (distance) C4'-P energy: -39.397 bonds (distance) P-C4' energy: -15.184 flat angles C4'-P-C4' energy: -35.826 flat angles P-C4'-P energy: -27.846 tors. eta vs tors. theta energy: -43.336 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 238 Temperature: 1.150000 Total energy: -547.189307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.189307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.189307 (E_RNA) where: Base-Base interactions energy: -387.156 where: short stacking energy: -147.129 Base-Backbone interact. energy: 1.411 local terms energy: -161.444037 where: bonds (distance) C4'-P energy: -38.108 bonds (distance) P-C4' energy: -15.135 flat angles C4'-P-C4' energy: -35.804 flat angles P-C4'-P energy: -29.773 tors. eta vs tors. theta energy: -42.624 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 238 Temperature: 1.200000 Total energy: -558.950484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.950484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.950484 (E_RNA) where: Base-Base interactions energy: -400.605 where: short stacking energy: -154.854 Base-Backbone interact. energy: 1.448 local terms energy: -159.794102 where: bonds (distance) C4'-P energy: -37.947 bonds (distance) P-C4' energy: -13.793 flat angles C4'-P-C4' energy: -35.225 flat angles P-C4'-P energy: -29.348 tors. eta vs tors. theta energy: -43.481 Dist. restrs. and SS energy: 0.000 (S_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: 238 Temperature: 1.250000 Total energy: -551.947220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.947220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.947220 (E_RNA) where: Base-Base interactions energy: -397.935 where: short stacking energy: -151.818 Base-Backbone interact. energy: 1.456 local terms energy: -155.467958 where: bonds (distance) C4'-P energy: -39.066 bonds (distance) P-C4' energy: -11.930 flat angles C4'-P-C4' energy: -35.571 flat angles P-C4'-P energy: -27.054 tors. eta vs tors. theta energy: -41.848 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 238 Temperature: 1.300000 Total energy: -541.835379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.835379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.835379 (E_RNA) where: Base-Base interactions energy: -388.573 where: short stacking energy: -147.054 Base-Backbone interact. energy: 1.418 local terms energy: -154.681043 where: bonds (distance) C4'-P energy: -39.475 bonds (distance) P-C4' energy: -14.730 flat angles C4'-P-C4' energy: -33.536 flat angles P-C4'-P energy: -25.247 tors. eta vs tors. theta energy: -41.693 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 238 Temperature: 1.350000 Total energy: -544.670115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.670115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.670115 (E_RNA) where: Base-Base interactions energy: -387.303 where: short stacking energy: -150.182 Base-Backbone interact. energy: 1.454 local terms energy: -158.821028 where: bonds (distance) C4'-P energy: -38.055 bonds (distance) P-C4' energy: -14.927 flat angles C4'-P-C4' energy: -36.362 flat angles P-C4'-P energy: -26.941 tors. eta vs tors. theta energy: -42.536 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 239 Temperature: 0.900000 Total energy: -556.913360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.913360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.913360 (E_RNA) where: Base-Base interactions energy: -394.801 where: short stacking energy: -150.613 Base-Backbone interact. energy: 1.410 local terms energy: -163.522547 where: bonds (distance) C4'-P energy: -39.653 bonds (distance) P-C4' energy: -15.135 flat angles C4'-P-C4' energy: -35.929 flat angles P-C4'-P energy: -25.759 tors. eta vs tors. theta energy: -47.047 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 239 Temperature: 0.950000 Total energy: -554.150138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.150138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.150138 (E_RNA) where: Base-Base interactions energy: -395.390 where: short stacking energy: -146.445 Base-Backbone interact. energy: 1.367 local terms energy: -160.127771 where: bonds (distance) C4'-P energy: -39.467 bonds (distance) P-C4' energy: -15.650 flat angles C4'-P-C4' energy: -34.194 flat angles P-C4'-P energy: -26.636 tors. eta vs tors. theta energy: -44.181 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 239 Temperature: 1.000000 Total energy: -551.275457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.275457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.275457 (E_RNA) where: Base-Base interactions energy: -392.244 where: short stacking energy: -146.279 Base-Backbone interact. energy: 1.438 local terms energy: -160.469682 where: bonds (distance) C4'-P energy: -38.995 bonds (distance) P-C4' energy: -15.396 flat angles C4'-P-C4' energy: -35.674 flat angles P-C4'-P energy: -25.186 tors. eta vs tors. theta energy: -45.219 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 239 Temperature: 1.050000 Total energy: -554.675037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.675037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.675037 (E_RNA) where: Base-Base interactions energy: -395.555 where: short stacking energy: -151.332 Base-Backbone interact. energy: 1.425 local terms energy: -160.545481 where: bonds (distance) C4'-P energy: -37.132 bonds (distance) P-C4' energy: -15.417 flat angles C4'-P-C4' energy: -36.765 flat angles P-C4'-P energy: -29.102 tors. eta vs tors. theta energy: -42.130 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 239 Temperature: 1.100000 Total energy: -548.781436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.781436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.781436 (E_RNA) where: Base-Base interactions energy: -391.208 where: short stacking energy: -145.205 Base-Backbone interact. energy: 1.425 local terms energy: -158.998053 where: bonds (distance) C4'-P energy: -39.459 bonds (distance) P-C4' energy: -15.653 flat angles C4'-P-C4' energy: -34.468 flat angles P-C4'-P energy: -29.093 tors. eta vs tors. theta energy: -40.326 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 239 Temperature: 1.150000 Total energy: -552.771156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.771156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.771156 (E_RNA) where: Base-Base interactions energy: -396.506 where: short stacking energy: -144.719 Base-Backbone interact. energy: 1.265 local terms energy: -157.530476 where: bonds (distance) C4'-P energy: -39.529 bonds (distance) P-C4' energy: -14.734 flat angles C4'-P-C4' energy: -36.079 flat angles P-C4'-P energy: -27.190 tors. eta vs tors. theta energy: -39.999 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 239 Temperature: 1.200000 Total energy: -546.952658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.952658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.952658 (E_RNA) where: Base-Base interactions energy: -391.494 where: short stacking energy: -150.743 Base-Backbone interact. energy: 1.418 local terms energy: -156.876749 where: bonds (distance) C4'-P energy: -38.742 bonds (distance) P-C4' energy: -12.623 flat angles C4'-P-C4' energy: -34.469 flat angles P-C4'-P energy: -29.181 tors. eta vs tors. theta energy: -41.862 Dist. restrs. and SS energy: 0.000 (S_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: 239 Temperature: 1.250000 Total energy: -547.796771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.796771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.796771 (E_RNA) where: Base-Base interactions energy: -392.750 where: short stacking energy: -144.609 Base-Backbone interact. energy: 1.358 local terms energy: -156.404767 where: bonds (distance) C4'-P energy: -39.219 bonds (distance) P-C4' energy: -14.905 flat angles C4'-P-C4' energy: -35.304 flat angles P-C4'-P energy: -25.808 tors. eta vs tors. theta energy: -41.168 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 239 Temperature: 1.300000 Total energy: -543.624317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.624317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.624317 (E_RNA) where: Base-Base interactions energy: -389.972 where: short stacking energy: -148.497 Base-Backbone interact. energy: 1.987 local terms energy: -155.639292 where: bonds (distance) C4'-P energy: -37.194 bonds (distance) P-C4' energy: -13.400 flat angles C4'-P-C4' energy: -36.056 flat angles P-C4'-P energy: -26.097 tors. eta vs tors. theta energy: -42.893 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 239 Temperature: 1.350000 Total energy: -542.975744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.975744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.975744 (E_RNA) where: Base-Base interactions energy: -385.444 where: short stacking energy: -150.997 Base-Backbone interact. energy: 1.449 local terms energy: -158.981509 where: bonds (distance) C4'-P energy: -38.941 bonds (distance) P-C4' energy: -13.666 flat angles C4'-P-C4' energy: -33.023 flat angles P-C4'-P energy: -29.164 tors. eta vs tors. theta energy: -44.187 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 240 Temperature: 0.900000 Total energy: -553.082520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.082520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.082520 (E_RNA) where: Base-Base interactions energy: -395.957 where: short stacking energy: -142.037 Base-Backbone interact. energy: 1.418 local terms energy: -158.544280 where: bonds (distance) C4'-P energy: -40.117 bonds (distance) P-C4' energy: -14.927 flat angles C4'-P-C4' energy: -35.653 flat angles P-C4'-P energy: -29.236 tors. eta vs tors. theta energy: -38.612 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 240 Temperature: 0.950000 Total energy: -554.961204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.961204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.961204 (E_RNA) where: Base-Base interactions energy: -394.524 where: short stacking energy: -149.459 Base-Backbone interact. energy: 2.239 local terms energy: -162.676677 where: bonds (distance) C4'-P energy: -39.992 bonds (distance) P-C4' energy: -14.377 flat angles C4'-P-C4' energy: -35.970 flat angles P-C4'-P energy: -29.428 tors. eta vs tors. theta energy: -42.909 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 240 Temperature: 1.000000 Total energy: -556.144724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.144724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.144724 (E_RNA) where: Base-Base interactions energy: -394.107 where: short stacking energy: -154.771 Base-Backbone interact. energy: 1.446 local terms energy: -163.483428 where: bonds (distance) C4'-P energy: -38.817 bonds (distance) P-C4' energy: -14.706 flat angles C4'-P-C4' energy: -35.788 flat angles P-C4'-P energy: -29.404 tors. eta vs tors. theta energy: -44.768 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 240 Temperature: 1.050000 Total energy: -553.001748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.001748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.001748 (E_RNA) where: Base-Base interactions energy: -393.977 where: short stacking energy: -150.477 Base-Backbone interact. energy: 1.446 local terms energy: -160.471372 where: bonds (distance) C4'-P energy: -39.335 bonds (distance) P-C4' energy: -14.923 flat angles C4'-P-C4' energy: -36.567 flat angles P-C4'-P energy: -29.096 tors. eta vs tors. theta energy: -40.551 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 240 Temperature: 1.100000 Total energy: -551.158564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.158564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.158564 (E_RNA) where: Base-Base interactions energy: -388.309 where: short stacking energy: -153.740 Base-Backbone interact. energy: 1.176 local terms energy: -164.025503 where: bonds (distance) C4'-P energy: -39.119 bonds (distance) P-C4' energy: -14.730 flat angles C4'-P-C4' energy: -36.499 flat angles P-C4'-P energy: -29.677 tors. eta vs tors. theta energy: -44.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 240 Temperature: 1.150000 Total energy: -544.592412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.592412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.592412 (E_RNA) where: Base-Base interactions energy: -387.891 where: short stacking energy: -151.090 Base-Backbone interact. energy: 1.384 local terms energy: -158.084849 where: bonds (distance) C4'-P energy: -38.866 bonds (distance) P-C4' energy: -14.114 flat angles C4'-P-C4' energy: -35.479 flat angles P-C4'-P energy: -28.332 tors. eta vs tors. theta energy: -41.294 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 240 Temperature: 1.200000 Total energy: -545.532871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.532871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.532871 (E_RNA) where: Base-Base interactions energy: -385.878 where: short stacking energy: -150.971 Base-Backbone interact. energy: 1.353 local terms energy: -161.007681 where: bonds (distance) C4'-P energy: -38.312 bonds (distance) P-C4' energy: -15.650 flat angles C4'-P-C4' energy: -36.289 flat angles P-C4'-P energy: -27.480 tors. eta vs tors. theta energy: -43.277 Dist. restrs. and SS energy: 0.000 (S_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: 240 Temperature: 1.250000 Total energy: -551.801357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.801357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.801357 (E_RNA) where: Base-Base interactions energy: -392.198 where: short stacking energy: -148.780 Base-Backbone interact. energy: 1.452 local terms energy: -161.055475 where: bonds (distance) C4'-P energy: -38.560 bonds (distance) P-C4' energy: -14.970 flat angles C4'-P-C4' energy: -35.955 flat angles P-C4'-P energy: -27.905 tors. eta vs tors. theta energy: -43.666 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 240 Temperature: 1.300000 Total energy: -552.185376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.185376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.185376 (E_RNA) where: Base-Base interactions energy: -391.830 where: short stacking energy: -150.938 Base-Backbone interact. energy: 1.439 local terms energy: -161.794241 where: bonds (distance) C4'-P energy: -39.023 bonds (distance) P-C4' energy: -14.930 flat angles C4'-P-C4' energy: -35.863 flat angles P-C4'-P energy: -28.479 tors. eta vs tors. theta energy: -43.498 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 240 Temperature: 1.350000 Total energy: -548.450088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.450088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.450088 (E_RNA) where: Base-Base interactions energy: -389.809 where: short stacking energy: -151.204 Base-Backbone interact. energy: 1.454 local terms energy: -160.094907 where: bonds (distance) C4'-P energy: -39.181 bonds (distance) P-C4' energy: -14.970 flat angles C4'-P-C4' energy: -36.642 flat angles P-C4'-P energy: -25.177 tors. eta vs tors. theta energy: -44.125 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 241 Temperature: 0.900000 Total energy: -552.431140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.431140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.431140 (E_RNA) where: Base-Base interactions energy: -394.474 where: short stacking energy: -154.173 Base-Backbone interact. energy: 1.361 local terms energy: -159.317665 where: bonds (distance) C4'-P energy: -38.225 bonds (distance) P-C4' energy: -13.433 flat angles C4'-P-C4' energy: -36.107 flat angles P-C4'-P energy: -29.821 tors. eta vs tors. theta energy: -41.731 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 241 Temperature: 0.950000 Total energy: -557.413312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.413312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.413312 (E_RNA) where: Base-Base interactions energy: -398.118 where: short stacking energy: -156.577 Base-Backbone interact. energy: 1.452 local terms energy: -160.747779 where: bonds (distance) C4'-P energy: -36.548 bonds (distance) P-C4' energy: -15.421 flat angles C4'-P-C4' energy: -36.001 flat angles P-C4'-P energy: -27.362 tors. eta vs tors. theta energy: -45.416 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 241 Temperature: 1.000000 Total energy: -562.149745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.149745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.149745 (E_RNA) where: Base-Base interactions energy: -396.268 where: short stacking energy: -152.956 Base-Backbone interact. energy: 0.552 local terms energy: -166.433722 where: bonds (distance) C4'-P energy: -39.628 bonds (distance) P-C4' energy: -15.188 flat angles C4'-P-C4' energy: -36.417 flat angles P-C4'-P energy: -28.691 tors. eta vs tors. theta energy: -46.510 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 241 Temperature: 1.050000 Total energy: -553.710672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.710672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.710672 (E_RNA) where: Base-Base interactions energy: -394.915 where: short stacking energy: -153.634 Base-Backbone interact. energy: 1.453 local terms energy: -160.248642 where: bonds (distance) C4'-P energy: -37.832 bonds (distance) P-C4' energy: -14.709 flat angles C4'-P-C4' energy: -35.814 flat angles P-C4'-P energy: -27.148 tors. eta vs tors. theta energy: -44.745 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 241 Temperature: 1.100000 Total energy: -547.270894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.270894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.270894 (E_RNA) where: Base-Base interactions energy: -391.103 where: short stacking energy: -150.258 Base-Backbone interact. energy: 1.189 local terms energy: -157.357365 where: bonds (distance) C4'-P energy: -37.103 bonds (distance) P-C4' energy: -14.967 flat angles C4'-P-C4' energy: -34.507 flat angles P-C4'-P energy: -27.497 tors. eta vs tors. theta energy: -43.283 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 241 Temperature: 1.150000 Total energy: -545.328862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.328862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.328862 (E_RNA) where: Base-Base interactions energy: -392.705 where: short stacking energy: -150.527 Base-Backbone interact. energy: 1.443 local terms energy: -154.066666 where: bonds (distance) C4'-P energy: -38.746 bonds (distance) P-C4' energy: -14.047 flat angles C4'-P-C4' energy: -31.709 flat angles P-C4'-P energy: -28.078 tors. eta vs tors. theta energy: -41.486 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 241 Temperature: 1.200000 Total energy: -550.308538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.308538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.308538 (E_RNA) where: Base-Base interactions energy: -389.516 where: short stacking energy: -152.574 Base-Backbone interact. energy: 1.449 local terms energy: -162.241490 where: bonds (distance) C4'-P energy: -39.405 bonds (distance) P-C4' energy: -13.793 flat angles C4'-P-C4' energy: -35.754 flat angles P-C4'-P energy: -28.658 tors. eta vs tors. theta energy: -44.631 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 241 Temperature: 1.250000 Total energy: -543.533852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.533852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.533852 (E_RNA) where: Base-Base interactions energy: -387.587 where: short stacking energy: -147.985 Base-Backbone interact. energy: 1.414 local terms energy: -157.360406 where: bonds (distance) C4'-P energy: -38.933 bonds (distance) P-C4' energy: -14.877 flat angles C4'-P-C4' energy: -34.716 flat angles P-C4'-P energy: -27.891 tors. eta vs tors. theta energy: -40.943 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 241 Temperature: 1.300000 Total energy: -548.184739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.184739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.184739 (E_RNA) where: Base-Base interactions energy: -394.740 where: short stacking energy: -154.075 Base-Backbone interact. energy: 1.430 local terms energy: -154.875057 where: bonds (distance) C4'-P energy: -36.429 bonds (distance) P-C4' energy: -14.712 flat angles C4'-P-C4' energy: -32.049 flat angles P-C4'-P energy: -28.058 tors. eta vs tors. theta energy: -43.627 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 241 Temperature: 1.350000 Total energy: -539.101619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.101619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.101619 (E_RNA) where: Base-Base interactions energy: -387.796 where: short stacking energy: -150.218 Base-Backbone interact. energy: 1.352 local terms energy: -152.657569 where: bonds (distance) C4'-P energy: -38.764 bonds (distance) P-C4' energy: -10.694 flat angles C4'-P-C4' energy: -35.645 flat angles P-C4'-P energy: -27.544 tors. eta vs tors. theta energy: -40.011 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 242 Temperature: 0.900000 Total energy: -552.477420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.477420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.477420 (E_RNA) where: Base-Base interactions energy: -394.892 where: short stacking energy: -148.082 Base-Backbone interact. energy: 1.451 local terms energy: -159.036193 where: bonds (distance) C4'-P energy: -39.139 bonds (distance) P-C4' energy: -15.389 flat angles C4'-P-C4' energy: -34.780 flat angles P-C4'-P energy: -26.480 tors. eta vs tors. theta energy: -43.248 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 242 Temperature: 0.950000 Total energy: -555.837441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.837441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.837441 (E_RNA) where: Base-Base interactions energy: -396.474 where: short stacking energy: -149.829 Base-Backbone interact. energy: 1.451 local terms energy: -160.814447 where: bonds (distance) C4'-P energy: -39.147 bonds (distance) P-C4' energy: -15.650 flat angles C4'-P-C4' energy: -35.726 flat angles P-C4'-P energy: -28.011 tors. eta vs tors. theta energy: -42.280 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 242 Temperature: 1.000000 Total energy: -556.790852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.790852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.790852 (E_RNA) where: Base-Base interactions energy: -394.534 where: short stacking energy: -155.808 Base-Backbone interact. energy: 0.968 local terms energy: -163.225502 where: bonds (distance) C4'-P energy: -39.628 bonds (distance) P-C4' energy: -14.635 flat angles C4'-P-C4' energy: -35.311 flat angles P-C4'-P energy: -27.039 tors. eta vs tors. theta energy: -46.612 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 242 Temperature: 1.050000 Total energy: -553.201692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.201692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.201692 (E_RNA) where: Base-Base interactions energy: -397.829 where: short stacking energy: -147.060 Base-Backbone interact. energy: 1.435 local terms energy: -156.808266 where: bonds (distance) C4'-P energy: -38.552 bonds (distance) P-C4' energy: -14.874 flat angles C4'-P-C4' energy: -35.402 flat angles P-C4'-P energy: -28.003 tors. eta vs tors. theta energy: -39.978 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 242 Temperature: 1.100000 Total energy: -540.645244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.645244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.645244 (E_RNA) where: Base-Base interactions energy: -383.083 where: short stacking energy: -142.669 Base-Backbone interact. energy: 1.398 local terms energy: -158.959841 where: bonds (distance) C4'-P energy: -38.614 bonds (distance) P-C4' energy: -13.853 flat angles C4'-P-C4' energy: -36.269 flat angles P-C4'-P energy: -29.791 tors. eta vs tors. theta energy: -40.433 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 242 Temperature: 1.150000 Total energy: -545.496142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.496142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.496142 (E_RNA) where: Base-Base interactions energy: -388.457 where: short stacking energy: -153.020 Base-Backbone interact. energy: 1.453 local terms energy: -158.491821 where: bonds (distance) C4'-P energy: -36.332 bonds (distance) P-C4' energy: -15.184 flat angles C4'-P-C4' energy: -35.377 flat angles P-C4'-P energy: -28.229 tors. eta vs tors. theta energy: -43.370 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 242 Temperature: 1.200000 Total energy: -547.646430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.646430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.646430 (E_RNA) where: Base-Base interactions energy: -392.890 where: short stacking energy: -151.884 Base-Backbone interact. energy: 1.448 local terms energy: -156.203924 where: bonds (distance) C4'-P energy: -36.217 bonds (distance) P-C4' energy: -15.181 flat angles C4'-P-C4' energy: -35.941 flat angles P-C4'-P energy: -26.870 tors. eta vs tors. theta energy: -41.995 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 242 Temperature: 1.250000 Total energy: -550.161202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.161202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.161202 (E_RNA) where: Base-Base interactions energy: -394.274 where: short stacking energy: -145.024 Base-Backbone interact. energy: 1.317 local terms energy: -157.203865 where: bonds (distance) C4'-P energy: -39.583 bonds (distance) P-C4' energy: -14.967 flat angles C4'-P-C4' energy: -35.219 flat angles P-C4'-P energy: -26.916 tors. eta vs tors. theta energy: -40.519 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 242 Temperature: 1.300000 Total energy: -544.290002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.290002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.290002 (E_RNA) where: Base-Base interactions energy: -387.219 where: short stacking energy: -150.390 Base-Backbone interact. energy: 1.108 local terms energy: -158.178435 where: bonds (distance) C4'-P energy: -37.016 bonds (distance) P-C4' energy: -14.927 flat angles C4'-P-C4' energy: -33.737 flat angles P-C4'-P energy: -27.876 tors. eta vs tors. theta energy: -44.624 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 242 Temperature: 1.350000 Total energy: -544.995253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.995253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.995253 (E_RNA) where: Base-Base interactions energy: -391.072 where: short stacking energy: -144.110 Base-Backbone interact. energy: 1.431 local terms energy: -155.355027 where: bonds (distance) C4'-P energy: -37.760 bonds (distance) P-C4' energy: -12.489 flat angles C4'-P-C4' energy: -36.873 flat angles P-C4'-P energy: -27.101 tors. eta vs tors. theta energy: -41.131 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 243 Temperature: 0.900000 Total energy: -558.093268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.093268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.093268 (E_RNA) where: Base-Base interactions energy: -396.946 where: short stacking energy: -152.527 Base-Backbone interact. energy: 1.697 local terms energy: -162.843620 where: bonds (distance) C4'-P energy: -39.637 bonds (distance) P-C4' energy: -15.396 flat angles C4'-P-C4' energy: -35.687 flat angles P-C4'-P energy: -29.224 tors. eta vs tors. theta energy: -42.900 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 243 Temperature: 0.950000 Total energy: -555.909616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.909616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.909616 (E_RNA) where: Base-Base interactions energy: -393.172 where: short stacking energy: -156.739 Base-Backbone interact. energy: 1.344 local terms energy: -164.081630 where: bonds (distance) C4'-P energy: -39.574 bonds (distance) P-C4' energy: -15.424 flat angles C4'-P-C4' energy: -34.699 flat angles P-C4'-P energy: -28.130 tors. eta vs tors. theta energy: -46.255 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 243 Temperature: 1.000000 Total energy: -556.340131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.340131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.340131 (E_RNA) where: Base-Base interactions energy: -396.714 where: short stacking energy: -153.122 Base-Backbone interact. energy: 1.442 local terms energy: -161.068368 where: bonds (distance) C4'-P energy: -39.367 bonds (distance) P-C4' energy: -15.156 flat angles C4'-P-C4' energy: -35.743 flat angles P-C4'-P energy: -27.653 tors. eta vs tors. theta energy: -43.149 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 243 Temperature: 1.050000 Total energy: -554.969666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.969666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.969666 (E_RNA) where: Base-Base interactions energy: -396.031 where: short stacking energy: -154.284 Base-Backbone interact. energy: 1.457 local terms energy: -160.394827 where: bonds (distance) C4'-P energy: -37.861 bonds (distance) P-C4' energy: -14.092 flat angles C4'-P-C4' energy: -34.863 flat angles P-C4'-P energy: -27.954 tors. eta vs tors. theta energy: -45.624 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 243 Temperature: 1.100000 Total energy: -551.645441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.645441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.645441 (E_RNA) where: Base-Base interactions energy: -393.182 where: short stacking energy: -151.877 Base-Backbone interact. energy: 0.573 local terms energy: -159.036408 where: bonds (distance) C4'-P energy: -39.459 bonds (distance) P-C4' energy: -13.405 flat angles C4'-P-C4' energy: -35.186 flat angles P-C4'-P energy: -26.915 tors. eta vs tors. theta energy: -44.071 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 243 Temperature: 1.150000 Total energy: -550.638578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.638578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.638578 (E_RNA) where: Base-Base interactions energy: -387.854 where: short stacking energy: -153.414 Base-Backbone interact. energy: 1.097 local terms energy: -163.881099 where: bonds (distance) C4'-P energy: -37.931 bonds (distance) P-C4' energy: -15.421 flat angles C4'-P-C4' energy: -35.698 flat angles P-C4'-P energy: -28.283 tors. eta vs tors. theta energy: -46.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 243 Temperature: 1.200000 Total energy: -549.913568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.913568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.913568 (E_RNA) where: Base-Base interactions energy: -389.712 where: short stacking energy: -152.910 Base-Backbone interact. energy: 1.359 local terms energy: -161.560366 where: bonds (distance) C4'-P energy: -38.721 bonds (distance) P-C4' energy: -14.730 flat angles C4'-P-C4' energy: -36.106 flat angles P-C4'-P energy: -28.875 tors. eta vs tors. theta energy: -43.128 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 243 Temperature: 1.250000 Total energy: -554.474769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.474769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.474769 (E_RNA) where: Base-Base interactions energy: -396.976 where: short stacking energy: -147.317 Base-Backbone interact. energy: 1.341 local terms energy: -158.840635 where: bonds (distance) C4'-P energy: -39.868 bonds (distance) P-C4' energy: -15.653 flat angles C4'-P-C4' energy: -33.942 flat angles P-C4'-P energy: -28.243 tors. eta vs tors. theta energy: -41.134 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 243 Temperature: 1.300000 Total energy: -540.958156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.958156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.958156 (E_RNA) where: Base-Base interactions energy: -387.424 where: short stacking energy: -144.044 Base-Backbone interact. energy: 1.378 local terms energy: -154.912137 where: bonds (distance) C4'-P energy: -38.454 bonds (distance) P-C4' energy: -13.194 flat angles C4'-P-C4' energy: -33.896 flat angles P-C4'-P energy: -27.120 tors. eta vs tors. theta energy: -42.248 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 243 Temperature: 1.350000 Total energy: -536.260250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.260250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.260250 (E_RNA) where: Base-Base interactions energy: -383.410 where: short stacking energy: -146.041 Base-Backbone interact. energy: 1.452 local terms energy: -154.301556 where: bonds (distance) C4'-P energy: -36.726 bonds (distance) P-C4' energy: -14.716 flat angles C4'-P-C4' energy: -35.022 flat angles P-C4'-P energy: -28.316 tors. eta vs tors. theta energy: -39.522 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 244 Temperature: 0.900000 Total energy: -557.197351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.197351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.197351 (E_RNA) where: Base-Base interactions energy: -391.908 where: short stacking energy: -155.770 Base-Backbone interact. energy: 1.447 local terms energy: -166.736318 where: bonds (distance) C4'-P energy: -39.876 bonds (distance) P-C4' energy: -15.389 flat angles C4'-P-C4' energy: -36.418 flat angles P-C4'-P energy: -29.019 tors. eta vs tors. theta energy: -46.034 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 244 Temperature: 0.950000 Total energy: -559.540420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.540420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.540420 (E_RNA) where: Base-Base interactions energy: -400.032 where: short stacking energy: -155.190 Base-Backbone interact. energy: 0.588 local terms energy: -160.095955 where: bonds (distance) C4'-P energy: -39.023 bonds (distance) P-C4' energy: -15.160 flat angles C4'-P-C4' energy: -35.112 flat angles P-C4'-P energy: -27.103 tors. eta vs tors. theta energy: -43.698 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 244 Temperature: 1.000000 Total energy: -556.119581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.119581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.119581 (E_RNA) where: Base-Base interactions energy: -393.269 where: short stacking energy: -156.744 Base-Backbone interact. energy: 1.445 local terms energy: -164.295510 where: bonds (distance) C4'-P energy: -38.524 bonds (distance) P-C4' energy: -14.874 flat angles C4'-P-C4' energy: -36.284 flat angles P-C4'-P energy: -28.292 tors. eta vs tors. theta energy: -46.321 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 244 Temperature: 1.050000 Total energy: -552.994128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.994128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.994128 (E_RNA) where: Base-Base interactions energy: -390.801 where: short stacking energy: -154.076 Base-Backbone interact. energy: 1.456 local terms energy: -163.649390 where: bonds (distance) C4'-P energy: -39.661 bonds (distance) P-C4' energy: -15.396 flat angles C4'-P-C4' energy: -36.682 flat angles P-C4'-P energy: -27.327 tors. eta vs tors. theta energy: -44.584 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 244 Temperature: 1.100000 Total energy: -555.812649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.812649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.812649 (E_RNA) where: Base-Base interactions energy: -395.023 where: short stacking energy: -151.320 Base-Backbone interact. energy: 1.010 local terms energy: -161.800010 where: bonds (distance) C4'-P energy: -39.181 bonds (distance) P-C4' energy: -14.737 flat angles C4'-P-C4' energy: -36.013 flat angles P-C4'-P energy: -28.717 tors. eta vs tors. theta energy: -43.152 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 244 Temperature: 1.150000 Total energy: -551.544259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.544259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.544259 (E_RNA) where: Base-Base interactions energy: -395.180 where: short stacking energy: -149.469 Base-Backbone interact. energy: 1.350 local terms energy: -157.714765 where: bonds (distance) C4'-P energy: -38.088 bonds (distance) P-C4' energy: -14.286 flat angles C4'-P-C4' energy: -35.784 flat angles P-C4'-P energy: -26.463 tors. eta vs tors. theta energy: -43.093 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 244 Temperature: 1.200000 Total energy: -543.139408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.139408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.139408 (E_RNA) where: Base-Base interactions energy: -386.994 where: short stacking energy: -147.356 Base-Backbone interact. energy: 1.443 local terms energy: -157.588042 where: bonds (distance) C4'-P energy: -38.100 bonds (distance) P-C4' energy: -15.421 flat angles C4'-P-C4' energy: -35.808 flat angles P-C4'-P energy: -26.753 tors. eta vs tors. theta energy: -41.507 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 244 Temperature: 1.250000 Total energy: -545.562106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.562106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.562106 (E_RNA) where: Base-Base interactions energy: -392.439 where: short stacking energy: -151.752 Base-Backbone interact. energy: 1.453 local terms energy: -154.575377 where: bonds (distance) C4'-P energy: -35.686 bonds (distance) P-C4' energy: -13.631 flat angles C4'-P-C4' energy: -34.539 flat angles P-C4'-P energy: -29.358 tors. eta vs tors. theta energy: -41.361 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 244 Temperature: 1.300000 Total energy: -543.245923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.245923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.245923 (E_RNA) where: Base-Base interactions energy: -387.266 where: short stacking energy: -147.538 Base-Backbone interact. energy: 1.370 local terms energy: -157.349371 where: bonds (distance) C4'-P energy: -38.324 bonds (distance) P-C4' energy: -15.160 flat angles C4'-P-C4' energy: -35.388 flat angles P-C4'-P energy: -28.292 tors. eta vs tors. theta energy: -40.186 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 244 Temperature: 1.350000 Total energy: -549.582883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.582883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.582883 (E_RNA) where: Base-Base interactions energy: -387.329 where: short stacking energy: -146.517 Base-Backbone interact. energy: 0.765 local terms energy: -163.018506 where: bonds (distance) C4'-P energy: -39.574 bonds (distance) P-C4' energy: -15.417 flat angles C4'-P-C4' energy: -35.623 flat angles P-C4'-P energy: -28.999 tors. eta vs tors. theta energy: -43.404 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 245 Temperature: 0.900000 Total energy: -554.409364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.409364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.409364 (E_RNA) where: Base-Base interactions energy: -392.925 where: short stacking energy: -148.646 Base-Backbone interact. energy: 1.253 local terms energy: -162.737865 where: bonds (distance) C4'-P energy: -38.454 bonds (distance) P-C4' energy: -14.967 flat angles C4'-P-C4' energy: -36.285 flat angles P-C4'-P energy: -30.056 tors. eta vs tors. theta energy: -42.977 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 245 Temperature: 0.950000 Total energy: -557.099192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.099192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.099192 (E_RNA) where: Base-Base interactions energy: -393.963 where: short stacking energy: -156.678 Base-Backbone interact. energy: 1.107 local terms energy: -164.242695 where: bonds (distance) C4'-P energy: -39.227 bonds (distance) P-C4' energy: -15.417 flat angles C4'-P-C4' energy: -36.485 flat angles P-C4'-P energy: -26.405 tors. eta vs tors. theta energy: -46.708 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 245 Temperature: 1.000000 Total energy: -561.088483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.088483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.088483 (E_RNA) where: Base-Base interactions energy: -399.219 where: short stacking energy: -155.029 Base-Backbone interact. energy: 1.318 local terms energy: -163.187373 where: bonds (distance) C4'-P energy: -38.394 bonds (distance) P-C4' energy: -15.389 flat angles C4'-P-C4' energy: -36.551 flat angles P-C4'-P energy: -29.390 tors. eta vs tors. theta energy: -43.464 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 245 Temperature: 1.050000 Total energy: -557.225979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.225979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.225979 (E_RNA) where: Base-Base interactions energy: -398.202 where: short stacking energy: -154.997 Base-Backbone interact. energy: 0.402 local terms energy: -159.426325 where: bonds (distance) C4'-P energy: -37.310 bonds (distance) P-C4' energy: -14.451 flat angles C4'-P-C4' energy: -35.482 flat angles P-C4'-P energy: -28.700 tors. eta vs tors. theta energy: -43.484 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 245 Temperature: 1.100000 Total energy: -561.136442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.136442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.136442 (E_RNA) where: Base-Base interactions energy: -400.609 where: short stacking energy: -155.117 Base-Backbone interact. energy: 1.157 local terms energy: -161.684104 where: bonds (distance) C4'-P energy: -39.529 bonds (distance) P-C4' energy: -14.010 flat angles C4'-P-C4' energy: -35.467 flat angles P-C4'-P energy: -29.438 tors. eta vs tors. theta energy: -43.240 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 245 Temperature: 1.150000 Total energy: -552.300122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.300122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.300122 (E_RNA) where: Base-Base interactions energy: -396.673 where: short stacking energy: -154.411 Base-Backbone interact. energy: 1.412 local terms energy: -157.039512 where: bonds (distance) C4'-P energy: -36.221 bonds (distance) P-C4' energy: -14.222 flat angles C4'-P-C4' energy: -35.192 flat angles P-C4'-P energy: -30.020 tors. eta vs tors. theta energy: -41.385 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 245 Temperature: 1.200000 Total energy: -546.605461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.605461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.605461 (E_RNA) where: Base-Base interactions energy: -389.204 where: short stacking energy: -148.268 Base-Backbone interact. energy: 1.418 local terms energy: -158.819027 where: bonds (distance) C4'-P energy: -39.885 bonds (distance) P-C4' energy: -13.405 flat angles C4'-P-C4' energy: -36.056 flat angles P-C4'-P energy: -26.653 tors. eta vs tors. theta energy: -42.820 Dist. restrs. and SS energy: 0.000 (S_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: 245 Temperature: 1.250000 Total energy: -542.273317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.273317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.273317 (E_RNA) where: Base-Base interactions energy: -387.185 where: short stacking energy: -146.344 Base-Backbone interact. energy: 1.450 local terms energy: -156.537973 where: bonds (distance) C4'-P energy: -38.614 bonds (distance) P-C4' energy: -14.963 flat angles C4'-P-C4' energy: -34.355 flat angles P-C4'-P energy: -28.051 tors. eta vs tors. theta energy: -40.554 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 245 Temperature: 1.300000 Total energy: -541.571408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.571408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.571408 (E_RNA) where: Base-Base interactions energy: -384.563 where: short stacking energy: -144.317 Base-Backbone interact. energy: 1.439 local terms energy: -158.447367 where: bonds (distance) C4'-P energy: -38.217 bonds (distance) P-C4' energy: -14.114 flat angles C4'-P-C4' energy: -35.640 flat angles P-C4'-P energy: -27.886 tors. eta vs tors. theta energy: -42.592 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 245 Temperature: 1.350000 Total energy: -550.389541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.389541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.389541 (E_RNA) where: Base-Base interactions energy: -396.983 where: short stacking energy: -150.031 Base-Backbone interact. energy: 2.124 local terms energy: -155.530232 where: bonds (distance) C4'-P energy: -38.386 bonds (distance) P-C4' energy: -14.709 flat angles C4'-P-C4' energy: -33.545 flat angles P-C4'-P energy: -27.646 tors. eta vs tors. theta energy: -41.243 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 246 Temperature: 0.900000 Total energy: -558.332021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.332021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.332021 (E_RNA) where: Base-Base interactions energy: -394.014 where: short stacking energy: -158.132 Base-Backbone interact. energy: 1.451 local terms energy: -165.768847 where: bonds (distance) C4'-P energy: -39.343 bonds (distance) P-C4' energy: -14.737 flat angles C4'-P-C4' energy: -36.314 flat angles P-C4'-P energy: -29.618 tors. eta vs tors. theta energy: -45.756 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 246 Temperature: 0.950000 Total energy: -562.775022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.775022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.775022 (E_RNA) where: Base-Base interactions energy: -401.858 where: short stacking energy: -153.727 Base-Backbone interact. energy: 1.453 local terms energy: -162.369482 where: bonds (distance) C4'-P energy: -39.984 bonds (distance) P-C4' energy: -13.856 flat angles C4'-P-C4' energy: -36.691 flat angles P-C4'-P energy: -29.144 tors. eta vs tors. theta energy: -42.695 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 246 Temperature: 1.000000 Total energy: -560.935592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.935592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.935592 (E_RNA) where: Base-Base interactions energy: -401.961 where: short stacking energy: -153.695 Base-Backbone interact. energy: 1.203 local terms energy: -160.177978 where: bonds (distance) C4'-P energy: -39.475 bonds (distance) P-C4' energy: -15.650 flat angles C4'-P-C4' energy: -33.306 flat angles P-C4'-P energy: -29.524 tors. eta vs tors. theta energy: -42.223 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 246 Temperature: 1.050000 Total energy: -558.421421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.421421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.421421 (E_RNA) where: Base-Base interactions energy: -398.122 where: short stacking energy: -154.542 Base-Backbone interact. energy: 0.838 local terms energy: -161.137104 where: bonds (distance) C4'-P energy: -39.359 bonds (distance) P-C4' energy: -13.259 flat angles C4'-P-C4' energy: -36.202 flat angles P-C4'-P energy: -29.122 tors. eta vs tors. theta energy: -43.195 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 246 Temperature: 1.100000 Total energy: -553.701709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.701709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.701709 (E_RNA) where: Base-Base interactions energy: -397.335 where: short stacking energy: -151.539 Base-Backbone interact. energy: 1.043 local terms energy: -157.409544 where: bonds (distance) C4'-P energy: -38.452 bonds (distance) P-C4' energy: -14.737 flat angles C4'-P-C4' energy: -33.626 flat angles P-C4'-P energy: -28.280 tors. eta vs tors. theta energy: -42.314 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 246 Temperature: 1.150000 Total energy: -554.586339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.586339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.586339 (E_RNA) where: Base-Base interactions energy: -393.395 where: short stacking energy: -152.253 Base-Backbone interact. energy: 1.456 local terms energy: -162.646950 where: bonds (distance) C4'-P energy: -39.405 bonds (distance) P-C4' energy: -15.650 flat angles C4'-P-C4' energy: -36.193 flat angles P-C4'-P energy: -28.452 tors. eta vs tors. theta energy: -42.948 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 246 Temperature: 1.200000 Total energy: -551.076689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.076689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.076689 (E_RNA) where: Base-Base interactions energy: -393.300 where: short stacking energy: -150.813 Base-Backbone interact. energy: 1.453 local terms energy: -159.229941 where: bonds (distance) C4'-P energy: -37.285 bonds (distance) P-C4' energy: -13.817 flat angles C4'-P-C4' energy: -35.673 flat angles P-C4'-P energy: -28.903 tors. eta vs tors. theta energy: -43.551 Dist. restrs. and SS energy: 0.000 (S_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: 246 Temperature: 1.250000 Total energy: -549.696795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.696795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.696795 (E_RNA) where: Base-Base interactions energy: -390.515 where: short stacking energy: -154.128 Base-Backbone interact. energy: 1.497 local terms energy: -160.678931 where: bonds (distance) C4'-P energy: -38.755 bonds (distance) P-C4' energy: -14.967 flat angles C4'-P-C4' energy: -35.658 flat angles P-C4'-P energy: -27.588 tors. eta vs tors. theta energy: -43.711 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 246 Temperature: 1.300000 Total energy: -536.757674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.757674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.757674 (E_RNA) where: Base-Base interactions energy: -381.666 where: short stacking energy: -144.604 Base-Backbone interact. energy: 2.310 local terms energy: -157.401953 where: bonds (distance) C4'-P energy: -37.417 bonds (distance) P-C4' energy: -15.417 flat angles C4'-P-C4' energy: -35.658 flat angles P-C4'-P energy: -28.147 tors. eta vs tors. theta energy: -40.762 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 246 Temperature: 1.350000 Total energy: -545.820416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.820416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.820416 (E_RNA) where: Base-Base interactions energy: -389.797 where: short stacking energy: -149.254 Base-Backbone interact. energy: 1.453 local terms energy: -157.476805 where: bonds (distance) C4'-P energy: -38.738 bonds (distance) P-C4' energy: -14.875 flat angles C4'-P-C4' energy: -36.393 flat angles P-C4'-P energy: -27.270 tors. eta vs tors. theta energy: -40.201 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 247 Temperature: 0.900000 Total energy: -559.606832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.606832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.606832 (E_RNA) where: Base-Base interactions energy: -395.270 where: short stacking energy: -156.692 Base-Backbone interact. energy: 0.750 local terms energy: -165.086678 where: bonds (distance) C4'-P energy: -38.548 bonds (distance) P-C4' energy: -14.283 flat angles C4'-P-C4' energy: -36.483 flat angles P-C4'-P energy: -29.111 tors. eta vs tors. theta energy: -46.661 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 247 Temperature: 0.950000 Total energy: -562.308527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.308527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.308527 (E_RNA) where: Base-Base interactions energy: -402.392 where: short stacking energy: -154.782 Base-Backbone interact. energy: 1.450 local terms energy: -161.366218 where: bonds (distance) C4'-P energy: -39.876 bonds (distance) P-C4' energy: -14.734 flat angles C4'-P-C4' energy: -35.712 flat angles P-C4'-P energy: -28.036 tors. eta vs tors. theta energy: -43.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 247 Temperature: 1.000000 Total energy: -560.428666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.428666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.428666 (E_RNA) where: Base-Base interactions energy: -399.362 where: short stacking energy: -154.597 Base-Backbone interact. energy: 0.951 local terms energy: -162.017483 where: bonds (distance) C4'-P energy: -39.513 bonds (distance) P-C4' energy: -14.734 flat angles C4'-P-C4' energy: -34.662 flat angles P-C4'-P energy: -29.533 tors. eta vs tors. theta energy: -43.575 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 247 Temperature: 1.050000 Total energy: -547.524280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.524280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.524280 (E_RNA) where: Base-Base interactions energy: -388.502 where: short stacking energy: -152.615 Base-Backbone interact. energy: 1.350 local terms energy: -160.373186 where: bonds (distance) C4'-P energy: -39.893 bonds (distance) P-C4' energy: -15.389 flat angles C4'-P-C4' energy: -32.830 flat angles P-C4'-P energy: -27.356 tors. eta vs tors. theta energy: -44.906 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 247 Temperature: 1.100000 Total energy: -554.148906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.148906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.148906 (E_RNA) where: Base-Base interactions energy: -395.074 where: short stacking energy: -154.529 Base-Backbone interact. energy: 1.455 local terms energy: -160.530017 where: bonds (distance) C4'-P energy: -39.111 bonds (distance) P-C4' energy: -14.734 flat angles C4'-P-C4' energy: -34.304 flat angles P-C4'-P energy: -28.539 tors. eta vs tors. theta energy: -43.842 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 247 Temperature: 1.150000 Total energy: -551.587319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.587319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.587319 (E_RNA) where: Base-Base interactions energy: -394.943 where: short stacking energy: -147.101 Base-Backbone interact. energy: 1.416 local terms energy: -158.060959 where: bonds (distance) C4'-P energy: -39.529 bonds (distance) P-C4' energy: -14.709 flat angles C4'-P-C4' energy: -34.465 flat angles P-C4'-P energy: -24.923 tors. eta vs tors. theta energy: -44.434 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 247 Temperature: 1.200000 Total energy: -548.532347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.532347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.532347 (E_RNA) where: Base-Base interactions energy: -391.985 where: short stacking energy: -146.028 Base-Backbone interact. energy: 1.339 local terms energy: -157.886977 where: bonds (distance) C4'-P energy: -39.111 bonds (distance) P-C4' energy: -14.927 flat angles C4'-P-C4' energy: -32.915 flat angles P-C4'-P energy: -29.151 tors. eta vs tors. theta energy: -41.783 Dist. restrs. and SS energy: 0.000 (S_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: 247 Temperature: 1.250000 Total energy: -543.843854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.843854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.843854 (E_RNA) where: Base-Base interactions energy: -388.353 where: short stacking energy: -146.680 Base-Backbone interact. energy: 1.294 local terms energy: -156.784972 where: bonds (distance) C4'-P energy: -38.775 bonds (distance) P-C4' energy: -14.734 flat angles C4'-P-C4' energy: -35.588 flat angles P-C4'-P energy: -25.820 tors. eta vs tors. theta energy: -41.868 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 247 Temperature: 1.300000 Total energy: -541.427887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.427887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.427887 (E_RNA) where: Base-Base interactions energy: -387.262 where: short stacking energy: -144.001 Base-Backbone interact. energy: 1.423 local terms energy: -155.588540 where: bonds (distance) C4'-P energy: -39.492 bonds (distance) P-C4' energy: -15.160 flat angles C4'-P-C4' energy: -35.003 flat angles P-C4'-P energy: -26.889 tors. eta vs tors. theta energy: -39.045 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 247 Temperature: 1.350000 Total energy: -545.180652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.180652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.180652 (E_RNA) where: Base-Base interactions energy: -390.764 where: short stacking energy: -146.787 Base-Backbone interact. energy: 1.457 local terms energy: -155.873642 where: bonds (distance) C4'-P energy: -36.850 bonds (distance) P-C4' energy: -15.392 flat angles C4'-P-C4' energy: -35.307 flat angles P-C4'-P energy: -26.089 tors. eta vs tors. theta energy: -42.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 248 Temperature: 0.900000 Total energy: -560.051048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.051048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.051048 (E_RNA) where: Base-Base interactions energy: -397.834 where: short stacking energy: -153.059 Base-Backbone interact. energy: 0.896 local terms energy: -163.112909 where: bonds (distance) C4'-P energy: -39.057 bonds (distance) P-C4' energy: -15.417 flat angles C4'-P-C4' energy: -35.717 flat angles P-C4'-P energy: -29.226 tors. eta vs tors. theta energy: -43.696 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 248 Temperature: 0.950000 Total energy: -560.668781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.668781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.668781 (E_RNA) where: Base-Base interactions energy: -399.659 where: short stacking energy: -156.010 Base-Backbone interact. energy: 1.718 local terms energy: -162.727827 where: bonds (distance) C4'-P energy: -39.599 bonds (distance) P-C4' energy: -14.265 flat angles C4'-P-C4' energy: -37.025 flat angles P-C4'-P energy: -29.440 tors. eta vs tors. theta energy: -42.399 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 248 Temperature: 1.000000 Total energy: -557.859051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.859051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.859051 (E_RNA) where: Base-Base interactions energy: -401.011 where: short stacking energy: -156.055 Base-Backbone interact. energy: 0.913 local terms energy: -157.760272 where: bonds (distance) C4'-P energy: -39.297 bonds (distance) P-C4' energy: -13.167 flat angles C4'-P-C4' energy: -33.503 flat angles P-C4'-P energy: -28.981 tors. eta vs tors. theta energy: -42.813 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 248 Temperature: 1.050000 Total energy: -555.010719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.010719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.010719 (E_RNA) where: Base-Base interactions energy: -396.667 where: short stacking energy: -152.125 Base-Backbone interact. energy: 1.694 local terms energy: -160.037168 where: bonds (distance) C4'-P energy: -38.063 bonds (distance) P-C4' energy: -14.057 flat angles C4'-P-C4' energy: -35.948 flat angles P-C4'-P energy: -27.525 tors. eta vs tors. theta energy: -44.444 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 248 Temperature: 1.100000 Total energy: -552.514411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.514411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.514411 (E_RNA) where: Base-Base interactions energy: -392.166 where: short stacking energy: -148.315 Base-Backbone interact. energy: 1.454 local terms energy: -161.802262 where: bonds (distance) C4'-P energy: -39.591 bonds (distance) P-C4' energy: -15.417 flat angles C4'-P-C4' energy: -36.883 flat angles P-C4'-P energy: -27.242 tors. eta vs tors. theta energy: -42.669 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 248 Temperature: 1.150000 Total energy: -550.810016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.810016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.810016 (E_RNA) where: Base-Base interactions energy: -391.515 where: short stacking energy: -154.109 Base-Backbone interact. energy: 1.454 local terms energy: -160.749838 where: bonds (distance) C4'-P energy: -39.147 bonds (distance) P-C4' energy: -13.881 flat angles C4'-P-C4' energy: -35.132 flat angles P-C4'-P energy: -27.171 tors. eta vs tors. theta energy: -45.419 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 248 Temperature: 1.200000 Total energy: -548.386886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.386886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.386886 (E_RNA) where: Base-Base interactions energy: -396.470 where: short stacking energy: -150.280 Base-Backbone interact. energy: 1.429 local terms energy: -153.345514 where: bonds (distance) C4'-P energy: -38.614 bonds (distance) P-C4' energy: -11.970 flat angles C4'-P-C4' energy: -35.993 flat angles P-C4'-P energy: -24.573 tors. eta vs tors. theta energy: -42.196 Dist. restrs. and SS energy: 0.000 (S_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: 248 Temperature: 1.250000 Total energy: -545.547273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.547273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.547273 (E_RNA) where: Base-Base interactions energy: -392.870 where: short stacking energy: -144.587 Base-Backbone interact. energy: 1.141 local terms energy: -153.819092 where: bonds (distance) C4'-P energy: -36.486 bonds (distance) P-C4' energy: -14.191 flat angles C4'-P-C4' energy: -34.814 flat angles P-C4'-P energy: -26.169 tors. eta vs tors. theta energy: -42.158 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 248 Temperature: 1.300000 Total energy: -539.329455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.329455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.329455 (E_RNA) where: Base-Base interactions energy: -383.055 where: short stacking energy: -147.407 Base-Backbone interact. energy: 0.089 local terms energy: -156.362717 where: bonds (distance) C4'-P energy: -39.760 bonds (distance) P-C4' energy: -15.650 flat angles C4'-P-C4' energy: -34.087 flat angles P-C4'-P energy: -26.885 tors. eta vs tors. theta energy: -39.980 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 248 Temperature: 1.350000 Total energy: -553.019273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.019273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.019273 (E_RNA) where: Base-Base interactions energy: -396.074 where: short stacking energy: -151.659 Base-Backbone interact. energy: 0.823 local terms energy: -157.767672 where: bonds (distance) C4'-P energy: -39.984 bonds (distance) P-C4' energy: -14.286 flat angles C4'-P-C4' energy: -32.652 flat angles P-C4'-P energy: -27.852 tors. eta vs tors. theta energy: -42.993 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 249 Temperature: 0.900000 Total energy: -554.504262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.504262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.504262 (E_RNA) where: Base-Base interactions energy: -392.286 where: short stacking energy: -156.356 Base-Backbone interact. energy: 1.427 local terms energy: -163.645316 where: bonds (distance) C4'-P energy: -39.041 bonds (distance) P-C4' energy: -14.737 flat angles C4'-P-C4' energy: -34.358 flat angles P-C4'-P energy: -29.592 tors. eta vs tors. theta energy: -45.918 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 249 Temperature: 0.950000 Total energy: -556.080436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.080436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.080436 (E_RNA) where: Base-Base interactions energy: -399.012 where: short stacking energy: -151.932 Base-Backbone interact. energy: 0.530 local terms energy: -157.598297 where: bonds (distance) C4'-P energy: -38.775 bonds (distance) P-C4' energy: -15.653 flat angles C4'-P-C4' energy: -32.909 flat angles P-C4'-P energy: -28.088 tors. eta vs tors. theta energy: -42.172 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 249 Temperature: 1.000000 Total energy: -560.220230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.220230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.220230 (E_RNA) where: Base-Base interactions energy: -398.811 where: short stacking energy: -152.965 Base-Backbone interact. energy: 1.400 local terms energy: -162.809528 where: bonds (distance) C4'-P energy: -39.103 bonds (distance) P-C4' energy: -14.694 flat angles C4'-P-C4' energy: -36.459 flat angles P-C4'-P energy: -29.470 tors. eta vs tors. theta energy: -43.084 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 249 Temperature: 1.050000 Total energy: -559.113406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.113406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.113406 (E_RNA) where: Base-Base interactions energy: -401.058 where: short stacking energy: -155.269 Base-Backbone interact. energy: 0.394 local terms energy: -158.449712 where: bonds (distance) C4'-P energy: -39.521 bonds (distance) P-C4' energy: -15.135 flat angles C4'-P-C4' energy: -33.202 flat angles P-C4'-P energy: -27.915 tors. eta vs tors. theta energy: -42.678 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 249 Temperature: 1.100000 Total energy: -555.558195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.558195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.558195 (E_RNA) where: Base-Base interactions energy: -399.298 where: short stacking energy: -146.608 Base-Backbone interact. energy: 1.377 local terms energy: -157.637154 where: bonds (distance) C4'-P energy: -39.413 bonds (distance) P-C4' energy: -14.498 flat angles C4'-P-C4' energy: -32.710 flat angles P-C4'-P energy: -29.199 tors. eta vs tors. theta energy: -41.817 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 249 Temperature: 1.150000 Total energy: -547.066558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.066558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.066558 (E_RNA) where: Base-Base interactions energy: -383.965 where: short stacking energy: -150.042 Base-Backbone interact. energy: 1.447 local terms energy: -164.549071 where: bonds (distance) C4'-P energy: -39.459 bonds (distance) P-C4' energy: -15.417 flat angles C4'-P-C4' energy: -36.745 flat angles P-C4'-P energy: -27.875 tors. eta vs tors. theta energy: -45.053 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 249 Temperature: 1.200000 Total energy: -541.435902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.435902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.435902 (E_RNA) where: Base-Base interactions energy: -385.086 where: short stacking energy: -145.852 Base-Backbone interact. energy: 1.387 local terms energy: -157.736521 where: bonds (distance) C4'-P energy: -39.049 bonds (distance) P-C4' energy: -14.635 flat angles C4'-P-C4' energy: -36.329 flat angles P-C4'-P energy: -26.740 tors. eta vs tors. theta energy: -40.984 Dist. restrs. and SS energy: 0.000 (S_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: 249 Temperature: 1.250000 Total energy: -552.456552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.456552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.456552 (E_RNA) where: Base-Base interactions energy: -395.139 where: short stacking energy: -154.557 Base-Backbone interact. energy: 1.446 local terms energy: -158.763425 where: bonds (distance) C4'-P energy: -37.406 bonds (distance) P-C4' energy: -14.734 flat angles C4'-P-C4' energy: -35.412 flat angles P-C4'-P energy: -29.797 tors. eta vs tors. theta energy: -41.414 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 249 Temperature: 1.300000 Total energy: -550.084462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.084462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.084462 (E_RNA) where: Base-Base interactions energy: -392.807 where: short stacking energy: -153.949 Base-Backbone interact. energy: 1.395 local terms energy: -158.672715 where: bonds (distance) C4'-P energy: -36.163 bonds (distance) P-C4' energy: -14.967 flat angles C4'-P-C4' energy: -36.216 flat angles P-C4'-P energy: -27.134 tors. eta vs tors. theta energy: -44.192 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 249 Temperature: 1.350000 Total energy: -540.056701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.056701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.056701 (E_RNA) where: Base-Base interactions energy: -385.523 where: short stacking energy: -147.652 Base-Backbone interact. energy: 1.510 local terms energy: -156.043820 where: bonds (distance) C4'-P energy: -34.772 bonds (distance) P-C4' energy: -14.148 flat angles C4'-P-C4' energy: -35.478 flat angles P-C4'-P energy: -28.137 tors. eta vs tors. theta energy: -43.510 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 250 Temperature: 0.900000 Total energy: -560.925918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.925918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.925918 (E_RNA) where: Base-Base interactions energy: -398.311 where: short stacking energy: -154.158 Base-Backbone interact. energy: 0.596 local terms energy: -163.210943 where: bonds (distance) C4'-P energy: -40.332 bonds (distance) P-C4' energy: -15.427 flat angles C4'-P-C4' energy: -35.692 flat angles P-C4'-P energy: -28.377 tors. eta vs tors. theta energy: -43.383 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 250 Temperature: 0.950000 Total energy: -560.702949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.702949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.702949 (E_RNA) where: Base-Base interactions energy: -398.808 where: short stacking energy: -155.627 Base-Backbone interact. energy: 1.306 local terms energy: -163.201320 where: bonds (distance) C4'-P energy: -39.537 bonds (distance) P-C4' energy: -13.881 flat angles C4'-P-C4' energy: -36.635 flat angles P-C4'-P energy: -29.404 tors. eta vs tors. theta energy: -43.745 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 250 Temperature: 1.000000 Total energy: -555.504117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.504117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.504117 (E_RNA) where: Base-Base interactions energy: -394.089 where: short stacking energy: -158.537 Base-Backbone interact. energy: 1.170 local terms energy: -162.584973 where: bonds (distance) C4'-P energy: -38.519 bonds (distance) P-C4' energy: -14.638 flat angles C4'-P-C4' energy: -35.564 flat angles P-C4'-P energy: -28.125 tors. eta vs tors. theta energy: -45.738 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 250 Temperature: 1.050000 Total energy: -557.198032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.198032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.198032 (E_RNA) where: Base-Base interactions energy: -399.000 where: short stacking energy: -150.457 Base-Backbone interact. energy: 1.438 local terms energy: -159.636429 where: bonds (distance) C4'-P energy: -39.397 bonds (distance) P-C4' energy: -14.730 flat angles C4'-P-C4' energy: -35.410 flat angles P-C4'-P energy: -27.477 tors. eta vs tors. theta energy: -42.622 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 250 Temperature: 1.100000 Total energy: -549.958543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.958543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.958543 (E_RNA) where: Base-Base interactions energy: -393.830 where: short stacking energy: -144.958 Base-Backbone interact. energy: 1.980 local terms energy: -158.108963 where: bonds (distance) C4'-P energy: -38.640 bonds (distance) P-C4' energy: -15.396 flat angles C4'-P-C4' energy: -36.554 flat angles P-C4'-P energy: -27.119 tors. eta vs tors. theta energy: -40.401 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 250 Temperature: 1.150000 Total energy: -559.192658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.192658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.192658 (E_RNA) where: Base-Base interactions energy: -395.987 where: short stacking energy: -150.883 Base-Backbone interact. energy: 1.455 local terms energy: -164.659995 where: bonds (distance) C4'-P energy: -39.992 bonds (distance) P-C4' energy: -15.135 flat angles C4'-P-C4' energy: -36.955 flat angles P-C4'-P energy: -29.292 tors. eta vs tors. theta energy: -43.286 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 250 Temperature: 1.200000 Total energy: -547.374252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.374252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.374252 (E_RNA) where: Base-Base interactions energy: -386.887 where: short stacking energy: -151.463 Base-Backbone interact. energy: 1.454 local terms energy: -161.941717 where: bonds (distance) C4'-P energy: -39.699 bonds (distance) P-C4' energy: -12.940 flat angles C4'-P-C4' energy: -36.438 flat angles P-C4'-P energy: -28.907 tors. eta vs tors. theta energy: -43.959 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 250 Temperature: 1.250000 Total energy: -546.853647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.853647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.853647 (E_RNA) where: Base-Base interactions energy: -394.929 where: short stacking energy: -150.769 Base-Backbone interact. energy: 1.312 local terms energy: -153.236571 where: bonds (distance) C4'-P energy: -38.535 bonds (distance) P-C4' energy: -13.043 flat angles C4'-P-C4' energy: -33.584 flat angles P-C4'-P energy: -25.553 tors. eta vs tors. theta energy: -42.521 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 250 Temperature: 1.300000 Total energy: -550.673681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.673681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.673681 (E_RNA) where: Base-Base interactions energy: -395.306 where: short stacking energy: -154.976 Base-Backbone interact. energy: 1.454 local terms energy: -156.822029 where: bonds (distance) C4'-P energy: -37.600 bonds (distance) P-C4' energy: -15.188 flat angles C4'-P-C4' energy: -33.978 flat angles P-C4'-P energy: -23.874 tors. eta vs tors. theta energy: -46.182 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 250 Temperature: 1.350000 Total energy: -549.429430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.429430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.429430 (E_RNA) where: Base-Base interactions energy: -392.580 where: short stacking energy: -155.264 Base-Backbone interact. energy: 1.441 local terms energy: -158.289693 where: bonds (distance) C4'-P energy: -37.044 bonds (distance) P-C4' energy: -13.853 flat angles C4'-P-C4' energy: -36.223 flat angles P-C4'-P energy: -27.728 tors. eta vs tors. theta energy: -43.442 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 251 Temperature: 0.900000 Total energy: -552.278976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.278976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.278976 (E_RNA) where: Base-Base interactions energy: -397.064 where: short stacking energy: -151.369 Base-Backbone interact. energy: 1.438 local terms energy: -156.652985 where: bonds (distance) C4'-P energy: -38.109 bonds (distance) P-C4' energy: -15.399 flat angles C4'-P-C4' energy: -32.880 flat angles P-C4'-P energy: -27.843 tors. eta vs tors. theta energy: -42.422 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 251 Temperature: 0.950000 Total energy: -557.232149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.232149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.232149 (E_RNA) where: Base-Base interactions energy: -391.018 where: short stacking energy: -154.958 Base-Backbone interact. energy: 0.923 local terms energy: -167.136608 where: bonds (distance) C4'-P energy: -39.467 bonds (distance) P-C4' energy: -15.653 flat angles C4'-P-C4' energy: -36.024 flat angles P-C4'-P energy: -29.118 tors. eta vs tors. theta energy: -46.874 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 251 Temperature: 1.000000 Total energy: -559.520760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.520760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.520760 (E_RNA) where: Base-Base interactions energy: -399.608 where: short stacking energy: -153.653 Base-Backbone interact. energy: 1.438 local terms energy: -161.351061 where: bonds (distance) C4'-P energy: -39.893 bonds (distance) P-C4' energy: -15.427 flat angles C4'-P-C4' energy: -35.000 flat angles P-C4'-P energy: -29.284 tors. eta vs tors. theta energy: -41.747 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 251 Temperature: 1.050000 Total energy: -557.042468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.042468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.042468 (E_RNA) where: Base-Base interactions energy: -409.439 where: short stacking energy: -149.713 Base-Backbone interact. energy: 3.099 local terms energy: -150.702783 where: bonds (distance) C4'-P energy: -38.304 bonds (distance) P-C4' energy: -14.877 flat angles C4'-P-C4' energy: -32.970 flat angles P-C4'-P energy: -26.341 tors. eta vs tors. theta energy: -38.211 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 251 Temperature: 1.100000 Total energy: -550.311413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.311413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.311413 (E_RNA) where: Base-Base interactions energy: -392.563 where: short stacking energy: -144.515 Base-Backbone interact. energy: 1.400 local terms energy: -159.148210 where: bonds (distance) C4'-P energy: -38.126 bonds (distance) P-C4' energy: -14.451 flat angles C4'-P-C4' energy: -35.551 flat angles P-C4'-P energy: -29.564 tors. eta vs tors. theta energy: -41.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 251 Temperature: 1.150000 Total energy: -548.577593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.577593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.577593 (E_RNA) where: Base-Base interactions energy: -390.029 where: short stacking energy: -150.323 Base-Backbone interact. energy: 1.452 local terms energy: -160.000021 where: bonds (distance) C4'-P energy: -39.181 bonds (distance) P-C4' energy: -13.620 flat angles C4'-P-C4' energy: -36.847 flat angles P-C4'-P energy: -26.149 tors. eta vs tors. theta energy: -44.203 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 251 Temperature: 1.200000 Total energy: -555.022692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.022692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.022692 (E_RNA) where: Base-Base interactions energy: -398.721 where: short stacking energy: -152.878 Base-Backbone interact. energy: 1.064 local terms energy: -157.366053 where: bonds (distance) C4'-P energy: -38.995 bonds (distance) P-C4' energy: -14.283 flat angles C4'-P-C4' energy: -34.517 flat angles P-C4'-P energy: -28.475 tors. eta vs tors. theta energy: -41.096 Dist. restrs. and SS energy: 0.000 (S_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: 251 Temperature: 1.250000 Total energy: -544.487283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.487283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.487283 (E_RNA) where: Base-Base interactions energy: -385.715 where: short stacking energy: -149.595 Base-Backbone interact. energy: 1.450 local terms energy: -160.223177 where: bonds (distance) C4'-P energy: -39.467 bonds (distance) P-C4' energy: -14.712 flat angles C4'-P-C4' energy: -34.814 flat angles P-C4'-P energy: -27.581 tors. eta vs tors. theta energy: -43.649 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 251 Temperature: 1.300000 Total energy: -543.613178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.613178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.613178 (E_RNA) where: Base-Base interactions energy: -389.072 where: short stacking energy: -151.941 Base-Backbone interact. energy: 0.582 local terms energy: -155.123344 where: bonds (distance) C4'-P energy: -39.147 bonds (distance) P-C4' energy: -12.719 flat angles C4'-P-C4' energy: -32.772 flat angles P-C4'-P energy: -29.376 tors. eta vs tors. theta energy: -41.110 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 251 Temperature: 1.350000 Total energy: -543.305202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.305202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.305202 (E_RNA) where: Base-Base interactions energy: -383.663 where: short stacking energy: -145.566 Base-Backbone interact. energy: 1.185 local terms energy: -160.827842 where: bonds (distance) C4'-P energy: -39.760 bonds (distance) P-C4' energy: -15.664 flat angles C4'-P-C4' energy: -34.482 flat angles P-C4'-P energy: -29.540 tors. eta vs tors. theta energy: -41.382 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 252 Temperature: 0.900000 Total energy: -555.844482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.844482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.844482 (E_RNA) where: Base-Base interactions energy: -392.136 where: short stacking energy: -156.672 Base-Backbone interact. energy: 1.439 local terms energy: -165.147264 where: bonds (distance) C4'-P energy: -39.769 bonds (distance) P-C4' energy: -15.392 flat angles C4'-P-C4' energy: -36.081 flat angles P-C4'-P energy: -28.664 tors. eta vs tors. theta energy: -45.241 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 252 Temperature: 0.950000 Total energy: -552.762737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.762737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.762737 (E_RNA) where: Base-Base interactions energy: -397.069 where: short stacking energy: -150.577 Base-Backbone interact. energy: 1.445 local terms energy: -157.138703 where: bonds (distance) C4'-P energy: -37.219 bonds (distance) P-C4' energy: -15.657 flat angles C4'-P-C4' energy: -35.732 flat angles P-C4'-P energy: -25.804 tors. eta vs tors. theta energy: -42.727 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 252 Temperature: 1.000000 Total energy: -556.901746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.901746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.901746 (E_RNA) where: Base-Base interactions energy: -395.033 where: short stacking energy: -157.373 Base-Backbone interact. energy: 0.311 local terms energy: -162.179753 where: bonds (distance) C4'-P energy: -38.772 bonds (distance) P-C4' energy: -14.902 flat angles C4'-P-C4' energy: -33.613 flat angles P-C4'-P energy: -28.138 tors. eta vs tors. theta energy: -46.755 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 252 Temperature: 1.050000 Total energy: -554.717103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.717103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.717103 (E_RNA) where: Base-Base interactions energy: -396.876 where: short stacking energy: -151.927 Base-Backbone interact. energy: 1.453 local terms energy: -159.293693 where: bonds (distance) C4'-P energy: -38.730 bonds (distance) P-C4' energy: -15.131 flat angles C4'-P-C4' energy: -33.838 flat angles P-C4'-P energy: -28.770 tors. eta vs tors. theta energy: -42.824 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 252 Temperature: 1.100000 Total energy: -549.161835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.161835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.161835 (E_RNA) where: Base-Base interactions energy: -388.316 where: short stacking energy: -148.950 Base-Backbone interact. energy: 1.436 local terms energy: -162.281632 where: bonds (distance) C4'-P energy: -39.040 bonds (distance) P-C4' energy: -15.424 flat angles C4'-P-C4' energy: -35.937 flat angles P-C4'-P energy: -26.878 tors. eta vs tors. theta energy: -45.002 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 252 Temperature: 1.150000 Total energy: -555.117061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.117061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.117061 (E_RNA) where: Base-Base interactions energy: -396.468 where: short stacking energy: -154.516 Base-Backbone interact. energy: 1.452 local terms energy: -160.100736 where: bonds (distance) C4'-P energy: -39.181 bonds (distance) P-C4' energy: -13.847 flat angles C4'-P-C4' energy: -35.147 flat angles P-C4'-P energy: -28.378 tors. eta vs tors. theta energy: -43.548 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 252 Temperature: 1.200000 Total energy: -543.526139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.526139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.526139 (E_RNA) where: Base-Base interactions energy: -388.722 where: short stacking energy: -154.632 Base-Backbone interact. energy: 1.733 local terms energy: -156.537270 where: bonds (distance) C4'-P energy: -36.574 bonds (distance) P-C4' energy: -15.166 flat angles C4'-P-C4' energy: -35.746 flat angles P-C4'-P energy: -26.355 tors. eta vs tors. theta energy: -42.696 Dist. restrs. and SS energy: 0.000 (S_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: 252 Temperature: 1.250000 Total energy: -544.686308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.686308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.686308 (E_RNA) where: Base-Base interactions energy: -387.438 where: short stacking energy: -151.515 Base-Backbone interact. energy: 1.448 local terms energy: -158.696697 where: bonds (distance) C4'-P energy: -37.335 bonds (distance) P-C4' energy: -11.834 flat angles C4'-P-C4' energy: -34.153 flat angles P-C4'-P energy: -28.737 tors. eta vs tors. theta energy: -46.638 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 252 Temperature: 1.300000 Total energy: -536.430625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.430625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.430625 (E_RNA) where: Base-Base interactions energy: -383.456 where: short stacking energy: -141.316 Base-Backbone interact. energy: 1.497 local terms energy: -154.471733 where: bonds (distance) C4'-P energy: -38.837 bonds (distance) P-C4' energy: -15.653 flat angles C4'-P-C4' energy: -31.105 flat angles P-C4'-P energy: -27.692 tors. eta vs tors. theta energy: -41.184 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 252 Temperature: 1.350000 Total energy: -551.776229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.776229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.776229 (E_RNA) where: Base-Base interactions energy: -395.851 where: short stacking energy: -146.877 Base-Backbone interact. energy: 1.478 local terms energy: -157.403279 where: bonds (distance) C4'-P energy: -38.502 bonds (distance) P-C4' energy: -14.716 flat angles C4'-P-C4' energy: -34.384 flat angles P-C4'-P energy: -28.666 tors. eta vs tors. theta energy: -41.135 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 253 Temperature: 0.900000 Total energy: -560.830232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.830232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.830232 (E_RNA) where: Base-Base interactions energy: -401.277 where: short stacking energy: -148.099 Base-Backbone interact. energy: 1.378 local terms energy: -160.930978 where: bonds (distance) C4'-P energy: -39.599 bonds (distance) P-C4' energy: -14.934 flat angles C4'-P-C4' energy: -37.065 flat angles P-C4'-P energy: -29.198 tors. eta vs tors. theta energy: -40.135 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 253 Temperature: 0.950000 Total energy: -558.553559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.553559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.553559 (E_RNA) where: Base-Base interactions energy: -398.018 where: short stacking energy: -151.371 Base-Backbone interact. energy: -1.474 local terms energy: -159.061445 where: bonds (distance) C4'-P energy: -38.742 bonds (distance) P-C4' energy: -13.660 flat angles C4'-P-C4' energy: -34.428 flat angles P-C4'-P energy: -29.484 tors. eta vs tors. theta energy: -42.748 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 253 Temperature: 1.000000 Total energy: -555.319764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.319764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.319764 (E_RNA) where: Base-Base interactions energy: -394.282 where: short stacking energy: -154.801 Base-Backbone interact. energy: 0.323 local terms energy: -161.361045 where: bonds (distance) C4'-P energy: -38.742 bonds (distance) P-C4' energy: -14.476 flat angles C4'-P-C4' energy: -34.389 flat angles P-C4'-P energy: -27.248 tors. eta vs tors. theta energy: -46.506 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 253 Temperature: 1.050000 Total energy: -553.363891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.363891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.363891 (E_RNA) where: Base-Base interactions energy: -394.064 where: short stacking energy: -152.859 Base-Backbone interact. energy: 0.914 local terms energy: -160.213519 where: bonds (distance) C4'-P energy: -39.397 bonds (distance) P-C4' energy: -14.092 flat angles C4'-P-C4' energy: -36.599 flat angles P-C4'-P energy: -27.020 tors. eta vs tors. theta energy: -43.105 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 253 Temperature: 1.100000 Total energy: -548.904172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.904172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.904172 (E_RNA) where: Base-Base interactions energy: -390.250 where: short stacking energy: -147.252 Base-Backbone interact. energy: 1.415 local terms energy: -160.069022 where: bonds (distance) C4'-P energy: -37.514 bonds (distance) P-C4' energy: -14.638 flat angles C4'-P-C4' energy: -36.131 flat angles P-C4'-P energy: -29.274 tors. eta vs tors. theta energy: -42.513 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 253 Temperature: 1.150000 Total energy: -545.275619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.275619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.275619 (E_RNA) where: Base-Base interactions energy: -389.994 where: short stacking energy: -146.381 Base-Backbone interact. energy: 1.329 local terms energy: -156.610264 where: bonds (distance) C4'-P energy: -38.738 bonds (distance) P-C4' energy: -13.955 flat angles C4'-P-C4' energy: -35.155 flat angles P-C4'-P energy: -27.510 tors. eta vs tors. theta energy: -41.253 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 253 Temperature: 1.200000 Total energy: -550.764852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.764852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.764852 (E_RNA) where: Base-Base interactions energy: -391.285 where: short stacking energy: -151.917 Base-Backbone interact. energy: 1.450 local terms energy: -160.929764 where: bonds (distance) C4'-P energy: -38.933 bonds (distance) P-C4' energy: -15.160 flat angles C4'-P-C4' energy: -36.534 flat angles P-C4'-P energy: -27.920 tors. eta vs tors. theta energy: -42.383 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 253 Temperature: 1.250000 Total energy: -537.689401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.689401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.689401 (E_RNA) where: Base-Base interactions energy: -382.509 where: short stacking energy: -143.950 Base-Backbone interact. energy: 1.353 local terms energy: -156.533505 where: bonds (distance) C4'-P energy: -37.736 bonds (distance) P-C4' energy: -13.043 flat angles C4'-P-C4' energy: -35.091 flat angles P-C4'-P energy: -29.317 tors. eta vs tors. theta energy: -41.347 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 253 Temperature: 1.300000 Total energy: -544.355252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.355252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.355252 (E_RNA) where: Base-Base interactions energy: -384.714 where: short stacking energy: -145.154 Base-Backbone interact. energy: 1.154 local terms energy: -160.795226 where: bonds (distance) C4'-P energy: -39.591 bonds (distance) P-C4' energy: -14.473 flat angles C4'-P-C4' energy: -35.562 flat angles P-C4'-P energy: -29.176 tors. eta vs tors. theta energy: -41.994 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 253 Temperature: 1.350000 Total energy: -554.336738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.336738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.336738 (E_RNA) where: Base-Base interactions energy: -399.041 where: short stacking energy: -154.387 Base-Backbone interact. energy: 1.588 local terms energy: -156.883285 where: bonds (distance) C4'-P energy: -39.031 bonds (distance) P-C4' energy: -14.967 flat angles C4'-P-C4' energy: -34.036 flat angles P-C4'-P energy: -26.973 tors. eta vs tors. theta energy: -41.877 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 254 Temperature: 0.900000 Total energy: -562.429079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.429079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.429079 (E_RNA) where: Base-Base interactions energy: -406.556 where: short stacking energy: -146.546 Base-Backbone interact. energy: 1.357 local terms energy: -157.230129 where: bonds (distance) C4'-P energy: -38.370 bonds (distance) P-C4' energy: -15.424 flat angles C4'-P-C4' energy: -35.018 flat angles P-C4'-P energy: -26.986 tors. eta vs tors. theta energy: -41.432 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 254 Temperature: 0.950000 Total energy: -559.455149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.455149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.455149 (E_RNA) where: Base-Base interactions energy: -402.604 where: short stacking energy: -150.299 Base-Backbone interact. energy: 0.465 local terms energy: -157.316027 where: bonds (distance) C4'-P energy: -37.521 bonds (distance) P-C4' energy: -14.902 flat angles C4'-P-C4' energy: -34.590 flat angles P-C4'-P energy: -27.948 tors. eta vs tors. theta energy: -42.356 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 254 Temperature: 1.000000 Total energy: -555.968174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.968174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.968174 (E_RNA) where: Base-Base interactions energy: -396.584 where: short stacking energy: -154.669 Base-Backbone interact. energy: 1.448 local terms energy: -160.832022 where: bonds (distance) C4'-P energy: -38.764 bonds (distance) P-C4' energy: -14.709 flat angles C4'-P-C4' energy: -36.569 flat angles P-C4'-P energy: -27.734 tors. eta vs tors. theta energy: -43.057 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 254 Temperature: 1.050000 Total energy: -556.821208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.821208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.821208 (E_RNA) where: Base-Base interactions energy: -391.865 where: short stacking energy: -156.709 Base-Backbone interact. energy: 1.448 local terms energy: -166.404458 where: bonds (distance) C4'-P energy: -39.992 bonds (distance) P-C4' energy: -15.392 flat angles C4'-P-C4' energy: -36.777 flat angles P-C4'-P energy: -28.487 tors. eta vs tors. theta energy: -45.756 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 254 Temperature: 1.100000 Total energy: -560.599763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.599763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.599763 (E_RNA) where: Base-Base interactions energy: -403.402 where: short stacking energy: -148.684 Base-Backbone interact. energy: 1.300 local terms energy: -158.497057 where: bonds (distance) C4'-P energy: -38.233 bonds (distance) P-C4' energy: -15.392 flat angles C4'-P-C4' energy: -34.043 flat angles P-C4'-P energy: -27.802 tors. eta vs tors. theta energy: -43.026 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 254 Temperature: 1.150000 Total energy: -548.094141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.094141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.094141 (E_RNA) where: Base-Base interactions energy: -390.854 where: short stacking energy: -147.211 Base-Backbone interact. energy: 1.455 local terms energy: -158.694233 where: bonds (distance) C4'-P energy: -39.289 bonds (distance) P-C4' energy: -12.454 flat angles C4'-P-C4' energy: -34.289 flat angles P-C4'-P energy: -29.107 tors. eta vs tors. theta energy: -43.555 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 254 Temperature: 1.200000 Total energy: -550.271793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.271793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.271793 (E_RNA) where: Base-Base interactions energy: -391.588 where: short stacking energy: -155.377 Base-Backbone interact. energy: 1.443 local terms energy: -160.126719 where: bonds (distance) C4'-P energy: -38.452 bonds (distance) P-C4' energy: -15.396 flat angles C4'-P-C4' energy: -35.105 flat angles P-C4'-P energy: -26.638 tors. eta vs tors. theta energy: -44.535 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 254 Temperature: 1.250000 Total energy: -543.104656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.104656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.104656 (E_RNA) where: Base-Base interactions energy: -390.315 where: short stacking energy: -150.870 Base-Backbone interact. energy: 1.962 local terms energy: -154.751625 where: bonds (distance) C4'-P energy: -39.023 bonds (distance) P-C4' energy: -12.623 flat angles C4'-P-C4' energy: -34.199 flat angles P-C4'-P energy: -26.474 tors. eta vs tors. theta energy: -42.433 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 254 Temperature: 1.300000 Total energy: -541.945161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.945161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.945161 (E_RNA) where: Base-Base interactions energy: -382.701 where: short stacking energy: -147.013 Base-Backbone interact. energy: 1.451 local terms energy: -160.695047 where: bonds (distance) C4'-P energy: -38.755 bonds (distance) P-C4' energy: -15.135 flat angles C4'-P-C4' energy: -35.579 flat angles P-C4'-P energy: -28.145 tors. eta vs tors. theta energy: -43.082 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 254 Temperature: 1.350000 Total energy: -537.957955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.957955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.957955 (E_RNA) where: Base-Base interactions energy: -383.186 where: short stacking energy: -143.692 Base-Backbone interact. energy: 1.270 local terms energy: -156.042589 where: bonds (distance) C4'-P energy: -36.904 bonds (distance) P-C4' energy: -14.905 flat angles C4'-P-C4' energy: -33.510 flat angles P-C4'-P energy: -28.027 tors. eta vs tors. theta energy: -42.696 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 255 Temperature: 0.900000 Total energy: -559.652802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.652802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.652802 (E_RNA) where: Base-Base interactions energy: -404.212 where: short stacking energy: -147.106 Base-Backbone interact. energy: 1.351 local terms energy: -156.791514 where: bonds (distance) C4'-P energy: -39.181 bonds (distance) P-C4' energy: -13.620 flat angles C4'-P-C4' energy: -34.767 flat angles P-C4'-P energy: -28.037 tors. eta vs tors. theta energy: -41.186 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 255 Temperature: 0.950000 Total energy: -557.975684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.975684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.975684 (E_RNA) where: Base-Base interactions energy: -399.131 where: short stacking energy: -149.391 Base-Backbone interact. energy: 1.377 local terms energy: -160.221460 where: bonds (distance) C4'-P energy: -39.645 bonds (distance) P-C4' energy: -14.923 flat angles C4'-P-C4' energy: -36.589 flat angles P-C4'-P energy: -26.937 tors. eta vs tors. theta energy: -42.128 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 255 Temperature: 1.000000 Total energy: -559.058607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.058607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.058607 (E_RNA) where: Base-Base interactions energy: -397.181 where: short stacking energy: -153.206 Base-Backbone interact. energy: 0.413 local terms energy: -162.291440 where: bonds (distance) C4'-P energy: -39.815 bonds (distance) P-C4' energy: -15.424 flat angles C4'-P-C4' energy: -35.501 flat angles P-C4'-P energy: -28.599 tors. eta vs tors. theta energy: -42.953 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 255 Temperature: 1.050000 Total energy: -553.212128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.212128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.212128 (E_RNA) where: Base-Base interactions energy: -396.338 where: short stacking energy: -145.228 Base-Backbone interact. energy: 2.068 local terms energy: -158.942075 where: bonds (distance) C4'-P energy: -38.408 bonds (distance) P-C4' energy: -14.501 flat angles C4'-P-C4' energy: -35.582 flat angles P-C4'-P energy: -29.132 tors. eta vs tors. theta energy: -41.319 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 255 Temperature: 1.100000 Total energy: -549.900516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.900516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.900516 (E_RNA) where: Base-Base interactions energy: -398.077 where: short stacking energy: -144.556 Base-Backbone interact. energy: 2.416 local terms energy: -154.239439 where: bonds (distance) C4'-P energy: -38.072 bonds (distance) P-C4' energy: -14.635 flat angles C4'-P-C4' energy: -35.021 flat angles P-C4'-P energy: -27.655 tors. eta vs tors. theta energy: -38.856 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 255 Temperature: 1.150000 Total energy: -546.335784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.335784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.335784 (E_RNA) where: Base-Base interactions energy: -391.873 where: short stacking energy: -153.933 Base-Backbone interact. energy: 1.404 local terms energy: -155.866643 where: bonds (distance) C4'-P energy: -39.023 bonds (distance) P-C4' energy: -14.114 flat angles C4'-P-C4' energy: -35.693 flat angles P-C4'-P energy: -23.100 tors. eta vs tors. theta energy: -43.938 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 255 Temperature: 1.200000 Total energy: -544.321337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.321337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.321337 (E_RNA) where: Base-Base interactions energy: -386.657 where: short stacking energy: -148.369 Base-Backbone interact. energy: 0.893 local terms energy: -158.557522 where: bonds (distance) C4'-P energy: -37.814 bonds (distance) P-C4' energy: -14.638 flat angles C4'-P-C4' energy: -34.981 flat angles P-C4'-P energy: -28.397 tors. eta vs tors. theta energy: -42.727 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. 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: -532.161613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.161613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.161613 (E_RNA) where: Base-Base interactions energy: -378.862 where: short stacking energy: -145.941 Base-Backbone interact. energy: 0.746 local terms energy: -154.045290 where: bonds (distance) C4'-P energy: -37.152 bonds (distance) P-C4' energy: -15.417 flat angles C4'-P-C4' energy: -34.602 flat angles P-C4'-P energy: -28.755 tors. eta vs tors. theta energy: -38.120 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 255 Temperature: 1.300000 Total energy: -540.879122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.879122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.879122 (E_RNA) where: Base-Base interactions energy: -385.601 where: short stacking energy: -147.411 Base-Backbone interact. energy: 0.573 local terms energy: -155.851376 where: bonds (distance) C4'-P energy: -38.366 bonds (distance) P-C4' energy: -13.793 flat angles C4'-P-C4' energy: -33.612 flat angles P-C4'-P energy: -27.036 tors. eta vs tors. theta energy: -43.045 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 255 Temperature: 1.350000 Total energy: -543.464885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.464885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.464885 (E_RNA) where: Base-Base interactions energy: -388.022 where: short stacking energy: -146.451 Base-Backbone interact. energy: 1.637 local terms energy: -157.079984 where: bonds (distance) C4'-P energy: -37.488 bonds (distance) P-C4' energy: -14.930 flat angles C4'-P-C4' energy: -36.079 flat angles P-C4'-P energy: -27.637 tors. eta vs tors. theta energy: -40.947 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 256 Temperature: 0.900000 Total energy: -557.614584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.614584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.614584 (E_RNA) where: Base-Base interactions energy: -400.824 where: short stacking energy: -149.732 Base-Backbone interact. energy: 0.363 local terms energy: -157.153454 where: bonds (distance) C4'-P energy: -39.003 bonds (distance) P-C4' energy: -14.501 flat angles C4'-P-C4' energy: -34.316 flat angles P-C4'-P energy: -28.432 tors. eta vs tors. theta energy: -40.902 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 256 Temperature: 0.950000 Total energy: -553.155784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.155784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.155784 (E_RNA) where: Base-Base interactions energy: -392.118 where: short stacking energy: -153.725 Base-Backbone interact. energy: 1.568 local terms energy: -162.605586 where: bonds (distance) C4'-P energy: -38.072 bonds (distance) P-C4' energy: -13.881 flat angles C4'-P-C4' energy: -35.801 flat angles P-C4'-P energy: -28.850 tors. eta vs tors. theta energy: -46.001 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 256 Temperature: 1.000000 Total energy: -555.138268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.138268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.138268 (E_RNA) where: Base-Base interactions energy: -397.348 where: short stacking energy: -146.365 Base-Backbone interact. energy: 1.378 local terms energy: -159.168054 where: bonds (distance) C4'-P energy: -37.824 bonds (distance) P-C4' energy: -15.417 flat angles C4'-P-C4' energy: -35.373 flat angles P-C4'-P energy: -28.176 tors. eta vs tors. theta energy: -42.378 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 256 Temperature: 1.050000 Total energy: -551.445769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.445769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.445769 (E_RNA) where: Base-Base interactions energy: -395.987 where: short stacking energy: -148.525 Base-Backbone interact. energy: 1.437 local terms energy: -156.895218 where: bonds (distance) C4'-P energy: -36.846 bonds (distance) P-C4' energy: -13.951 flat angles C4'-P-C4' energy: -34.758 flat angles P-C4'-P energy: -26.564 tors. eta vs tors. theta energy: -44.775 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 256 Temperature: 1.100000 Total energy: -558.344848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.344848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.344848 (E_RNA) where: Base-Base interactions energy: -394.926 where: short stacking energy: -153.016 Base-Backbone interact. energy: 0.467 local terms energy: -163.885858 where: bonds (distance) C4'-P energy: -38.336 bonds (distance) P-C4' energy: -15.184 flat angles C4'-P-C4' energy: -34.834 flat angles P-C4'-P energy: -29.290 tors. eta vs tors. theta energy: -46.240 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 256 Temperature: 1.150000 Total energy: -552.418348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.418348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.418348 (E_RNA) where: Base-Base interactions energy: -391.682 where: short stacking energy: -154.402 Base-Backbone interact. energy: -0.191 local terms energy: -160.545666 where: bonds (distance) C4'-P energy: -37.637 bonds (distance) P-C4' energy: -15.417 flat angles C4'-P-C4' energy: -35.253 flat angles P-C4'-P energy: -29.729 tors. eta vs tors. theta energy: -42.510 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 256 Temperature: 1.200000 Total energy: -544.215904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.215904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.215904 (E_RNA) where: Base-Base interactions energy: -389.162 where: short stacking energy: -144.660 Base-Backbone interact. energy: 1.452 local terms energy: -156.505298 where: bonds (distance) C4'-P energy: -37.814 bonds (distance) P-C4' energy: -15.417 flat angles C4'-P-C4' energy: -33.931 flat angles P-C4'-P energy: -28.693 tors. eta vs tors. theta energy: -40.650 Dist. restrs. and SS energy: 0.000 (S_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: -545.029884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.029884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.029884 (E_RNA) where: Base-Base interactions energy: -391.759 where: short stacking energy: -145.751 Base-Backbone interact. energy: 1.110 local terms energy: -154.380609 where: bonds (distance) C4'-P energy: -38.109 bonds (distance) P-C4' energy: -13.856 flat angles C4'-P-C4' energy: -33.033 flat angles P-C4'-P energy: -28.723 tors. eta vs tors. theta energy: -40.660 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 256 Temperature: 1.300000 Total energy: -536.904037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.904037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.904037 (E_RNA) where: Base-Base interactions energy: -383.996 where: short stacking energy: -141.469 Base-Backbone interact. energy: 1.590 local terms energy: -154.498095 where: bonds (distance) C4'-P energy: -36.138 bonds (distance) P-C4' energy: -14.923 flat angles C4'-P-C4' energy: -36.257 flat angles P-C4'-P energy: -26.792 tors. eta vs tors. theta energy: -40.387 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 256 Temperature: 1.350000 Total energy: -537.655927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.655927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.655927 (E_RNA) where: Base-Base interactions energy: -382.815 where: short stacking energy: -142.861 Base-Backbone interact. energy: 1.384 local terms energy: -156.225143 where: bonds (distance) C4'-P energy: -39.227 bonds (distance) P-C4' energy: -13.106 flat angles C4'-P-C4' energy: -34.594 flat angles P-C4'-P energy: -28.607 tors. eta vs tors. theta energy: -40.692 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 257 Temperature: 0.900000 Total energy: -553.256263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.256263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.256263 (E_RNA) where: Base-Base interactions energy: -399.046 where: short stacking energy: -149.412 Base-Backbone interact. energy: 1.451 local terms energy: -155.661185 where: bonds (distance) C4'-P energy: -38.266 bonds (distance) P-C4' energy: -13.399 flat angles C4'-P-C4' energy: -35.111 flat angles P-C4'-P energy: -26.767 tors. eta vs tors. theta energy: -42.119 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 257 Temperature: 0.950000 Total energy: -554.007299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.007299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.007299 (E_RNA) where: Base-Base interactions energy: -393.945 where: short stacking energy: -155.043 Base-Backbone interact. energy: 1.457 local terms energy: -161.519185 where: bonds (distance) C4'-P energy: -39.131 bonds (distance) P-C4' energy: -15.417 flat angles C4'-P-C4' energy: -34.669 flat angles P-C4'-P energy: -27.178 tors. eta vs tors. theta energy: -45.124 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 257 Temperature: 1.000000 Total energy: -552.016824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.016824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.016824 (E_RNA) where: Base-Base interactions energy: -396.755 where: short stacking energy: -145.264 Base-Backbone interact. energy: 1.374 local terms energy: -156.635332 where: bonds (distance) C4'-P energy: -39.653 bonds (distance) P-C4' energy: -15.184 flat angles C4'-P-C4' energy: -33.714 flat angles P-C4'-P energy: -27.899 tors. eta vs tors. theta energy: -40.185 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 257 Temperature: 1.050000 Total energy: -553.823567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.823567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.823567 (E_RNA) where: Base-Base interactions energy: -392.615 where: short stacking energy: -155.558 Base-Backbone interact. energy: 1.322 local terms energy: -162.530410 where: bonds (distance) C4'-P energy: -38.163 bonds (distance) P-C4' energy: -15.421 flat angles C4'-P-C4' energy: -35.784 flat angles P-C4'-P energy: -27.523 tors. eta vs tors. theta energy: -45.640 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 257 Temperature: 1.100000 Total energy: -551.120413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.120413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.120413 (E_RNA) where: Base-Base interactions energy: -391.438 where: short stacking energy: -148.414 Base-Backbone interact. energy: 1.422 local terms energy: -161.104792 where: bonds (distance) C4'-P energy: -39.583 bonds (distance) P-C4' energy: -13.399 flat angles C4'-P-C4' energy: -35.050 flat angles P-C4'-P energy: -28.967 tors. eta vs tors. theta energy: -44.107 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 257 Temperature: 1.150000 Total energy: -546.184851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.184851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.184851 (E_RNA) where: Base-Base interactions energy: -388.199 where: short stacking energy: -152.406 Base-Backbone interact. energy: 1.452 local terms energy: -159.437456 where: bonds (distance) C4'-P energy: -39.760 bonds (distance) P-C4' energy: -12.743 flat angles C4'-P-C4' energy: -34.775 flat angles P-C4'-P energy: -29.537 tors. eta vs tors. theta energy: -42.621 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 257 Temperature: 1.200000 Total energy: -539.396659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.396659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.396659 (E_RNA) where: Base-Base interactions energy: -390.767 where: short stacking energy: -144.490 Base-Backbone interact. energy: 1.455 local terms energy: -150.083819 where: bonds (distance) C4'-P energy: -38.134 bonds (distance) P-C4' energy: -12.688 flat angles C4'-P-C4' energy: -32.297 flat angles P-C4'-P energy: -27.832 tors. eta vs tors. theta energy: -39.132 Dist. restrs. and SS energy: 0.000 (S_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: 257 Temperature: 1.250000 Total energy: -550.242601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.242601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.242601 (E_RNA) where: Base-Base interactions energy: -394.274 where: short stacking energy: -147.453 Base-Backbone interact. energy: 1.351 local terms energy: -157.319945 where: bonds (distance) C4'-P energy: -38.622 bonds (distance) P-C4' energy: -14.706 flat angles C4'-P-C4' energy: -36.081 flat angles P-C4'-P energy: -26.512 tors. eta vs tors. theta energy: -41.400 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 257 Temperature: 1.300000 Total energy: -539.766229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.766229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.766229 (E_RNA) where: Base-Base interactions energy: -385.000 where: short stacking energy: -149.495 Base-Backbone interact. energy: 1.239 local terms energy: -156.004890 where: bonds (distance) C4'-P energy: -39.699 bonds (distance) P-C4' energy: -15.131 flat angles C4'-P-C4' energy: -35.461 flat angles P-C4'-P energy: -25.282 tors. eta vs tors. theta energy: -40.432 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 257 Temperature: 1.350000 Total energy: -545.099698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.099698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.099698 (E_RNA) where: Base-Base interactions energy: -387.020 where: short stacking energy: -151.975 Base-Backbone interact. energy: 1.396 local terms energy: -159.475785 where: bonds (distance) C4'-P energy: -39.421 bonds (distance) P-C4' energy: -14.476 flat angles C4'-P-C4' energy: -34.543 flat angles P-C4'-P energy: -28.998 tors. eta vs tors. theta energy: -42.037 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 258 Temperature: 0.900000 Total energy: -558.250579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.250579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.250579 (E_RNA) where: Base-Base interactions energy: -394.747 where: short stacking energy: -155.635 Base-Backbone interact. energy: 0.938 local terms energy: -164.441148 where: bonds (distance) C4'-P energy: -38.710 bonds (distance) P-C4' energy: -15.653 flat angles C4'-P-C4' energy: -36.519 flat angles P-C4'-P energy: -28.158 tors. eta vs tors. theta energy: -45.401 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 258 Temperature: 0.950000 Total energy: -551.046326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.046326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.046326 (E_RNA) where: Base-Base interactions energy: -396.563 where: short stacking energy: -145.754 Base-Backbone interact. energy: 1.472 local terms energy: -155.955590 where: bonds (distance) C4'-P energy: -39.752 bonds (distance) P-C4' energy: -14.709 flat angles C4'-P-C4' energy: -34.916 flat angles P-C4'-P energy: -28.194 tors. eta vs tors. theta energy: -38.385 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 258 Temperature: 1.000000 Total energy: -554.162086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.162086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.162086 (E_RNA) where: Base-Base interactions energy: -391.126 where: short stacking energy: -155.376 Base-Backbone interact. energy: 1.401 local terms energy: -164.437074 where: bonds (distance) C4'-P energy: -38.605 bonds (distance) P-C4' energy: -15.421 flat angles C4'-P-C4' energy: -36.263 flat angles P-C4'-P energy: -28.495 tors. eta vs tors. theta energy: -45.654 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 258 Temperature: 1.050000 Total energy: -551.510793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.510793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.510793 (E_RNA) where: Base-Base interactions energy: -393.157 where: short stacking energy: -148.588 Base-Backbone interact. energy: 1.165 local terms energy: -159.518275 where: bonds (distance) C4'-P energy: -38.382 bonds (distance) P-C4' energy: -15.160 flat angles C4'-P-C4' energy: -34.125 flat angles P-C4'-P energy: -27.698 tors. eta vs tors. theta energy: -44.154 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 258 Temperature: 1.100000 Total energy: -552.105476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.105476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.105476 (E_RNA) where: Base-Base interactions energy: -390.866 where: short stacking energy: -155.717 Base-Backbone interact. energy: 1.456 local terms energy: -162.696325 where: bonds (distance) C4'-P energy: -39.413 bonds (distance) P-C4' energy: -14.899 flat angles C4'-P-C4' energy: -35.234 flat angles P-C4'-P energy: -27.847 tors. eta vs tors. theta energy: -45.304 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 258 Temperature: 1.150000 Total energy: -545.877860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.877860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.877860 (E_RNA) where: Base-Base interactions energy: -390.704 where: short stacking energy: -148.734 Base-Backbone interact. energy: 1.456 local terms energy: -156.629586 where: bonds (distance) C4'-P energy: -39.003 bonds (distance) P-C4' energy: -14.737 flat angles C4'-P-C4' energy: -33.309 flat angles P-C4'-P energy: -27.566 tors. eta vs tors. theta energy: -42.013 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 258 Temperature: 1.200000 Total energy: -551.859288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.859288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.859288 (E_RNA) where: Base-Base interactions energy: -390.617 where: short stacking energy: -154.679 Base-Backbone interact. energy: 0.966 local terms energy: -162.207679 where: bonds (distance) C4'-P energy: -39.690 bonds (distance) P-C4' energy: -14.706 flat angles C4'-P-C4' energy: -35.112 flat angles P-C4'-P energy: -27.155 tors. eta vs tors. theta energy: -45.544 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 258 Temperature: 1.250000 Total energy: -547.407943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.407943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.407943 (E_RNA) where: Base-Base interactions energy: -388.066 where: short stacking energy: -152.620 Base-Backbone interact. energy: 1.364 local terms energy: -160.704973 where: bonds (distance) C4'-P energy: -39.066 bonds (distance) P-C4' energy: -15.417 flat angles C4'-P-C4' energy: -35.137 flat angles P-C4'-P energy: -27.351 tors. eta vs tors. theta energy: -43.733 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 258 Temperature: 1.300000 Total energy: -538.050247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.050247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.050247 (E_RNA) where: Base-Base interactions energy: -381.461 where: short stacking energy: -146.177 Base-Backbone interact. energy: -0.097 local terms energy: -156.491861 where: bonds (distance) C4'-P energy: -36.830 bonds (distance) P-C4' energy: -13.856 flat angles C4'-P-C4' energy: -33.778 flat angles P-C4'-P energy: -29.508 tors. eta vs tors. theta energy: -42.520 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 258 Temperature: 1.350000 Total energy: -538.606709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.606709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.606709 (E_RNA) where: Base-Base interactions energy: -383.313 where: short stacking energy: -143.580 Base-Backbone interact. energy: 0.436 local terms energy: -155.729921 where: bonds (distance) C4'-P energy: -37.861 bonds (distance) P-C4' energy: -13.402 flat angles C4'-P-C4' energy: -32.807 flat angles P-C4'-P energy: -29.431 tors. eta vs tors. theta energy: -42.229 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 259 Temperature: 0.900000 Total energy: -558.129676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.129676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.129676 (E_RNA) where: Base-Base interactions energy: -394.643 where: short stacking energy: -158.652 Base-Backbone interact. energy: 0.868 local terms energy: -164.354693 where: bonds (distance) C4'-P energy: -38.170 bonds (distance) P-C4' energy: -15.427 flat angles C4'-P-C4' energy: -36.279 flat angles P-C4'-P energy: -28.342 tors. eta vs tors. theta energy: -46.136 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 259 Temperature: 0.950000 Total energy: -557.996985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.996985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.996985 (E_RNA) where: Base-Base interactions energy: -393.554 where: short stacking energy: -157.642 Base-Backbone interact. energy: -0.081 local terms energy: -164.362016 where: bonds (distance) C4'-P energy: -38.676 bonds (distance) P-C4' energy: -15.392 flat angles C4'-P-C4' energy: -35.977 flat angles P-C4'-P energy: -28.633 tors. eta vs tors. theta energy: -45.683 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 259 Temperature: 1.000000 Total energy: -551.110429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.110429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.110429 (E_RNA) where: Base-Base interactions energy: -393.863 where: short stacking energy: -152.549 Base-Backbone interact. energy: 1.017 local terms energy: -158.264431 where: bonds (distance) C4'-P energy: -38.005 bonds (distance) P-C4' energy: -14.967 flat angles C4'-P-C4' energy: -35.359 flat angles P-C4'-P energy: -28.968 tors. eta vs tors. theta energy: -40.965 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 259 Temperature: 1.050000 Total energy: -548.729079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.729079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.729079 (E_RNA) where: Base-Base interactions energy: -391.408 where: short stacking energy: -151.425 Base-Backbone interact. energy: 1.391 local terms energy: -158.711920 where: bonds (distance) C4'-P energy: -37.889 bonds (distance) P-C4' energy: -15.181 flat angles C4'-P-C4' energy: -34.794 flat angles P-C4'-P energy: -28.926 tors. eta vs tors. theta energy: -41.922 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 259 Temperature: 1.100000 Total energy: -552.188379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.188379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.188379 (E_RNA) where: Base-Base interactions energy: -390.423 where: short stacking energy: -154.028 Base-Backbone interact. energy: 1.426 local terms energy: -163.191678 where: bonds (distance) C4'-P energy: -39.405 bonds (distance) P-C4' energy: -15.417 flat angles C4'-P-C4' energy: -36.241 flat angles P-C4'-P energy: -26.405 tors. eta vs tors. theta energy: -45.723 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 259 Temperature: 1.150000 Total energy: -547.953523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.953523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.953523 (E_RNA) where: Base-Base interactions energy: -394.449 where: short stacking energy: -146.950 Base-Backbone interact. energy: 2.744 local terms energy: -156.248015 where: bonds (distance) C4'-P energy: -39.111 bonds (distance) P-C4' energy: -13.958 flat angles C4'-P-C4' energy: -31.944 flat angles P-C4'-P energy: -27.812 tors. eta vs tors. theta energy: -43.422 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 259 Temperature: 1.200000 Total energy: -556.704025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.704025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.704025 (E_RNA) where: Base-Base interactions energy: -399.428 where: short stacking energy: -153.750 Base-Backbone interact. energy: 1.184 local terms energy: -158.459784 where: bonds (distance) C4'-P energy: -38.047 bonds (distance) P-C4' energy: -14.473 flat angles C4'-P-C4' energy: -34.101 flat angles P-C4'-P energy: -29.839 tors. eta vs tors. theta energy: -42.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 259 Temperature: 1.250000 Total energy: -546.112510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.112510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.112510 (E_RNA) where: Base-Base interactions energy: -387.098 where: short stacking energy: -146.374 Base-Backbone interact. energy: 1.443 local terms energy: -160.456759 where: bonds (distance) C4'-P energy: -38.730 bonds (distance) P-C4' energy: -14.451 flat angles C4'-P-C4' energy: -35.753 flat angles P-C4'-P energy: -29.388 tors. eta vs tors. theta energy: -42.135 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 259 Temperature: 1.300000 Total energy: -546.837454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.837454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.837454 (E_RNA) where: Base-Base interactions energy: -393.506 where: short stacking energy: -153.848 Base-Backbone interact. energy: 1.455 local terms energy: -154.785716 where: bonds (distance) C4'-P energy: -38.494 bonds (distance) P-C4' energy: -11.614 flat angles C4'-P-C4' energy: -36.162 flat angles P-C4'-P energy: -27.994 tors. eta vs tors. theta energy: -40.521 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 259 Temperature: 1.350000 Total energy: -538.781187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.781187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.781187 (E_RNA) where: Base-Base interactions energy: -382.147 where: short stacking energy: -142.987 Base-Backbone interact. energy: 1.443 local terms energy: -158.076925 where: bonds (distance) C4'-P energy: -39.992 bonds (distance) P-C4' energy: -14.730 flat angles C4'-P-C4' energy: -32.998 flat angles P-C4'-P energy: -29.145 tors. eta vs tors. theta energy: -41.211 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 260 Temperature: 0.900000 Total energy: -561.035240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.035240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.035240 (E_RNA) where: Base-Base interactions energy: -400.961 where: short stacking energy: -154.031 Base-Backbone interact. energy: 0.401 local terms energy: -160.475572 where: bonds (distance) C4'-P energy: -39.397 bonds (distance) P-C4' energy: -14.117 flat angles C4'-P-C4' energy: -33.765 flat angles P-C4'-P energy: -29.860 tors. eta vs tors. theta energy: -43.336 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 260 Temperature: 0.950000 Total energy: -554.418947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.418947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.418947 (E_RNA) where: Base-Base interactions energy: -393.668 where: short stacking energy: -151.526 Base-Backbone interact. energy: 1.415 local terms energy: -162.166620 where: bonds (distance) C4'-P energy: -39.467 bonds (distance) P-C4' energy: -14.955 flat angles C4'-P-C4' energy: -35.399 flat angles P-C4'-P energy: -28.470 tors. eta vs tors. theta energy: -43.876 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 260 Temperature: 1.000000 Total energy: -553.155289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.155289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.155289 (E_RNA) where: Base-Base interactions energy: -394.173 where: short stacking energy: -148.309 Base-Backbone interact. energy: 0.303 local terms energy: -159.285236 where: bonds (distance) C4'-P energy: -39.136 bonds (distance) P-C4' energy: -15.421 flat angles C4'-P-C4' energy: -33.175 flat angles P-C4'-P energy: -29.668 tors. eta vs tors. theta energy: -41.885 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 260 Temperature: 1.050000 Total energy: -553.081373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.081373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.081373 (E_RNA) where: Base-Base interactions energy: -393.184 where: short stacking energy: -155.447 Base-Backbone interact. energy: 0.704 local terms energy: -160.601183 where: bonds (distance) C4'-P energy: -37.757 bonds (distance) P-C4' energy: -14.669 flat angles C4'-P-C4' energy: -36.485 flat angles P-C4'-P energy: -28.020 tors. eta vs tors. theta energy: -43.670 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 260 Temperature: 1.100000 Total energy: -548.645930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.645930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.645930 (E_RNA) where: Base-Base interactions energy: -389.818 where: short stacking energy: -150.190 Base-Backbone interact. energy: 1.445 local terms energy: -160.272814 where: bonds (distance) C4'-P energy: -38.659 bonds (distance) P-C4' energy: -14.706 flat angles C4'-P-C4' energy: -36.065 flat angles P-C4'-P energy: -26.994 tors. eta vs tors. theta energy: -43.849 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 260 Temperature: 1.150000 Total energy: -555.105357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.105357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.105357 (E_RNA) where: Base-Base interactions energy: -391.694 where: short stacking energy: -149.882 Base-Backbone interact. energy: -0.552 local terms energy: -162.858944 where: bonds (distance) C4'-P energy: -39.645 bonds (distance) P-C4' energy: -15.166 flat angles C4'-P-C4' energy: -36.592 flat angles P-C4'-P energy: -27.991 tors. eta vs tors. theta energy: -43.465 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 260 Temperature: 1.200000 Total energy: -549.490177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.490177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.490177 (E_RNA) where: Base-Base interactions energy: -392.057 where: short stacking energy: -145.155 Base-Backbone interact. energy: 1.331 local terms energy: -158.764732 where: bonds (distance) C4'-P energy: -39.876 bonds (distance) P-C4' energy: -14.963 flat angles C4'-P-C4' energy: -34.703 flat angles P-C4'-P energy: -28.452 tors. eta vs tors. theta energy: -40.770 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 260 Temperature: 1.250000 Total energy: -549.301138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.301138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.301138 (E_RNA) where: Base-Base interactions energy: -391.960 where: short stacking energy: -149.519 Base-Backbone interact. energy: 1.404 local terms energy: -158.745902 where: bonds (distance) C4'-P energy: -37.832 bonds (distance) P-C4' energy: -14.967 flat angles C4'-P-C4' energy: -34.648 flat angles P-C4'-P energy: -26.578 tors. eta vs tors. theta energy: -44.721 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 260 Temperature: 1.300000 Total energy: -548.716213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.716213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.716213 (E_RNA) where: Base-Base interactions energy: -393.145 where: short stacking energy: -143.952 Base-Backbone interact. energy: 1.384 local terms energy: -156.954939 where: bonds (distance) C4'-P energy: -38.721 bonds (distance) P-C4' energy: -14.730 flat angles C4'-P-C4' energy: -35.395 flat angles P-C4'-P energy: -24.288 tors. eta vs tors. theta energy: -43.821 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 260 Temperature: 1.350000 Total energy: -548.238843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.238843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.238843 (E_RNA) where: Base-Base interactions energy: -391.695 where: short stacking energy: -144.824 Base-Backbone interact. energy: 1.333 local terms energy: -157.877578 where: bonds (distance) C4'-P energy: -38.411 bonds (distance) P-C4' energy: -15.650 flat angles C4'-P-C4' energy: -33.546 flat angles P-C4'-P energy: -28.766 tors. eta vs tors. theta energy: -41.504 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 261 Temperature: 0.900000 Total energy: -556.853926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.853926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.853926 (E_RNA) where: Base-Base interactions energy: -395.926 where: short stacking energy: -156.251 Base-Backbone interact. energy: 1.387 local terms energy: -162.315051 where: bonds (distance) C4'-P energy: -39.227 bonds (distance) P-C4' energy: -15.657 flat angles C4'-P-C4' energy: -34.555 flat angles P-C4'-P energy: -28.694 tors. eta vs tors. theta energy: -44.182 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 261 Temperature: 0.950000 Total energy: -558.626918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.626918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.626918 (E_RNA) where: Base-Base interactions energy: -400.708 where: short stacking energy: -147.801 Base-Backbone interact. energy: 1.305 local terms energy: -159.223334 where: bonds (distance) C4'-P energy: -39.413 bonds (distance) P-C4' energy: -14.923 flat angles C4'-P-C4' energy: -33.988 flat angles P-C4'-P energy: -28.564 tors. eta vs tors. theta energy: -42.334 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 261 Temperature: 1.000000 Total energy: -550.652445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.652445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.652445 (E_RNA) where: Base-Base interactions energy: -390.098 where: short stacking energy: -149.635 Base-Backbone interact. energy: 1.425 local terms energy: -161.979488 where: bonds (distance) C4'-P energy: -39.483 bonds (distance) P-C4' energy: -14.498 flat angles C4'-P-C4' energy: -34.448 flat angles P-C4'-P energy: -27.445 tors. eta vs tors. theta energy: -46.106 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 261 Temperature: 1.050000 Total energy: -551.735289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.735289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.735289 (E_RNA) where: Base-Base interactions energy: -397.493 where: short stacking energy: -145.978 Base-Backbone interact. energy: 1.444 local terms energy: -155.685839 where: bonds (distance) C4'-P energy: -39.227 bonds (distance) P-C4' energy: -14.930 flat angles C4'-P-C4' energy: -33.715 flat angles P-C4'-P energy: -26.931 tors. eta vs tors. theta energy: -40.883 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 261 Temperature: 1.100000 Total energy: -552.984778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.984778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.984778 (E_RNA) where: Base-Base interactions energy: -392.364 where: short stacking energy: -153.865 Base-Backbone interact. energy: 2.412 local terms energy: -163.032184 where: bonds (distance) C4'-P energy: -39.015 bonds (distance) P-C4' energy: -15.414 flat angles C4'-P-C4' energy: -34.757 flat angles P-C4'-P energy: -27.494 tors. eta vs tors. theta energy: -46.353 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 261 Temperature: 1.150000 Total energy: -550.547581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.547581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.547581 (E_RNA) where: Base-Base interactions energy: -389.038 where: short stacking energy: -152.267 Base-Backbone interact. energy: 1.441 local terms energy: -162.950352 where: bonds (distance) C4'-P energy: -37.956 bonds (distance) P-C4' energy: -15.181 flat angles C4'-P-C4' energy: -36.196 flat angles P-C4'-P energy: -28.414 tors. eta vs tors. theta energy: -45.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 261 Temperature: 1.200000 Total energy: -546.898882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.898882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.898882 (E_RNA) where: Base-Base interactions energy: -394.110 where: short stacking energy: -147.807 Base-Backbone interact. energy: 4.012 local terms energy: -156.801707 where: bonds (distance) C4'-P energy: -37.935 bonds (distance) P-C4' energy: -15.131 flat angles C4'-P-C4' energy: -33.897 flat angles P-C4'-P energy: -27.202 tors. eta vs tors. theta energy: -42.637 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 261 Temperature: 1.250000 Total energy: -544.680679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.680679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.680679 (E_RNA) where: Base-Base interactions energy: -388.051 where: short stacking energy: -148.970 Base-Backbone interact. energy: 0.917 local terms energy: -157.546148 where: bonds (distance) C4'-P energy: -38.888 bonds (distance) P-C4' energy: -12.543 flat angles C4'-P-C4' energy: -34.188 flat angles P-C4'-P energy: -28.985 tors. eta vs tors. theta energy: -42.941 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 261 Temperature: 1.300000 Total energy: -546.786785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.786785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.786785 (E_RNA) where: Base-Base interactions energy: -391.120 where: short stacking energy: -148.381 Base-Backbone interact. energy: 0.846 local terms energy: -156.512397 where: bonds (distance) C4'-P energy: -36.867 bonds (distance) P-C4' energy: -13.819 flat angles C4'-P-C4' energy: -35.952 flat angles P-C4'-P energy: -28.914 tors. eta vs tors. theta energy: -40.961 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 261 Temperature: 1.350000 Total energy: -548.450516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.450516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.450516 (E_RNA) where: Base-Base interactions energy: -391.867 where: short stacking energy: -146.235 Base-Backbone interact. energy: 1.448 local terms energy: -158.031434 where: bonds (distance) C4'-P energy: -36.945 bonds (distance) P-C4' energy: -15.156 flat angles C4'-P-C4' energy: -35.001 flat angles P-C4'-P energy: -27.990 tors. eta vs tors. theta energy: -42.938 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 262 Temperature: 0.900000 Total energy: -553.771888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.771888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.771888 (E_RNA) where: Base-Base interactions energy: -396.711 where: short stacking energy: -147.441 Base-Backbone interact. energy: 1.064 local terms energy: -158.125243 where: bonds (distance) C4'-P energy: -38.572 bonds (distance) P-C4' energy: -14.927 flat angles C4'-P-C4' energy: -35.420 flat angles P-C4'-P energy: -28.000 tors. eta vs tors. theta energy: -41.206 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 262 Temperature: 0.950000 Total energy: -556.184700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.184700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.184700 (E_RNA) where: Base-Base interactions energy: -395.353 where: short stacking energy: -150.428 Base-Backbone interact. energy: 1.430 local terms energy: -162.262252 where: bonds (distance) C4'-P energy: -38.552 bonds (distance) P-C4' energy: -14.899 flat angles C4'-P-C4' energy: -36.527 flat angles P-C4'-P energy: -27.080 tors. eta vs tors. theta energy: -45.205 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 262 Temperature: 1.000000 Total energy: -548.467439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.467439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.467439 (E_RNA) where: Base-Base interactions energy: -388.758 where: short stacking energy: -147.731 Base-Backbone interact. energy: 1.311 local terms energy: -161.020986 where: bonds (distance) C4'-P energy: -39.131 bonds (distance) P-C4' energy: -15.163 flat angles C4'-P-C4' energy: -35.802 flat angles P-C4'-P energy: -27.753 tors. eta vs tors. theta energy: -43.173 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 262 Temperature: 1.050000 Total energy: -549.669849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.669849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.669849 (E_RNA) where: Base-Base interactions energy: -389.392 where: short stacking energy: -152.553 Base-Backbone interact. energy: 1.457 local terms energy: -161.735368 where: bonds (distance) C4'-P energy: -39.049 bonds (distance) P-C4' energy: -14.286 flat angles C4'-P-C4' energy: -36.117 flat angles P-C4'-P energy: -27.610 tors. eta vs tors. theta energy: -44.673 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 262 Temperature: 1.100000 Total energy: -547.932404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.932404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.932404 (E_RNA) where: Base-Base interactions energy: -388.772 where: short stacking energy: -146.733 Base-Backbone interact. energy: 1.407 local terms energy: -160.567520 where: bonds (distance) C4'-P energy: -39.297 bonds (distance) P-C4' energy: -15.653 flat angles C4'-P-C4' energy: -36.468 flat angles P-C4'-P energy: -27.599 tors. eta vs tors. theta energy: -41.550 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 262 Temperature: 1.150000 Total energy: -553.647303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.647303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.647303 (E_RNA) where: Base-Base interactions energy: -393.721 where: short stacking energy: -153.337 Base-Backbone interact. energy: 1.454 local terms energy: -161.380132 where: bonds (distance) C4'-P energy: -38.088 bonds (distance) P-C4' energy: -14.970 flat angles C4'-P-C4' energy: -35.741 flat angles P-C4'-P energy: -27.924 tors. eta vs tors. theta energy: -44.656 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 262 Temperature: 1.200000 Total energy: -549.556193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.556193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.556193 (E_RNA) where: Base-Base interactions energy: -389.183 where: short stacking energy: -149.495 Base-Backbone interact. energy: 0.541 local terms energy: -160.914144 where: bonds (distance) C4'-P energy: -39.885 bonds (distance) P-C4' energy: -14.741 flat angles C4'-P-C4' energy: -36.591 flat angles P-C4'-P energy: -27.711 tors. eta vs tors. theta energy: -41.987 Dist. restrs. and SS energy: 0.000 (S_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: 262 Temperature: 1.250000 Total energy: -551.709520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.709520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.709520 (E_RNA) where: Base-Base interactions energy: -394.403 where: short stacking energy: -145.799 Base-Backbone interact. energy: 1.040 local terms energy: -158.347129 where: bonds (distance) C4'-P energy: -38.809 bonds (distance) P-C4' energy: -15.650 flat angles C4'-P-C4' energy: -35.999 flat angles P-C4'-P energy: -27.597 tors. eta vs tors. theta energy: -40.292 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 262 Temperature: 1.300000 Total energy: -547.580977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.580977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.580977 (E_RNA) where: Base-Base interactions energy: -394.032 where: short stacking energy: -144.677 Base-Backbone interact. energy: 0.297 local terms energy: -153.846015 where: bonds (distance) C4'-P energy: -38.519 bonds (distance) P-C4' energy: -13.191 flat angles C4'-P-C4' energy: -33.133 flat angles P-C4'-P energy: -29.082 tors. eta vs tors. theta energy: -39.922 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 262 Temperature: 1.350000 Total energy: -537.131047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.131047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.131047 (E_RNA) where: Base-Base interactions energy: -382.522 where: short stacking energy: -143.242 Base-Backbone interact. energy: 1.338 local terms energy: -155.947049 where: bonds (distance) C4'-P energy: -37.893 bonds (distance) P-C4' energy: -15.156 flat angles C4'-P-C4' energy: -34.568 flat angles P-C4'-P energy: -27.778 tors. eta vs tors. theta energy: -40.553 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 263 Temperature: 0.900000 Total energy: -556.137511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.137511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.137511 (E_RNA) where: Base-Base interactions energy: -392.839 where: short stacking energy: -156.645 Base-Backbone interact. energy: 1.457 local terms energy: -164.755493 where: bonds (distance) C4'-P energy: -39.876 bonds (distance) P-C4' energy: -15.396 flat angles C4'-P-C4' energy: -34.888 flat angles P-C4'-P energy: -29.231 tors. eta vs tors. theta energy: -45.364 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 263 Temperature: 0.950000 Total energy: -556.608437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.608437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.608437 (E_RNA) where: Base-Base interactions energy: -394.616 where: short stacking energy: -158.393 Base-Backbone interact. energy: 1.438 local terms energy: -163.430400 where: bonds (distance) C4'-P energy: -39.876 bonds (distance) P-C4' energy: -14.402 flat angles C4'-P-C4' energy: -34.197 flat angles P-C4'-P energy: -29.905 tors. eta vs tors. theta energy: -45.050 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 263 Temperature: 1.000000 Total energy: -556.427618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.427618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.427618 (E_RNA) where: Base-Base interactions energy: -403.108 where: short stacking energy: -150.626 Base-Backbone interact. energy: 1.666 local terms energy: -154.985705 where: bonds (distance) C4'-P energy: -37.926 bonds (distance) P-C4' energy: -14.734 flat angles C4'-P-C4' energy: -33.677 flat angles P-C4'-P energy: -27.636 tors. eta vs tors. theta energy: -41.012 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 263 Temperature: 1.050000 Total energy: -555.798031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.798031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.798031 (E_RNA) where: Base-Base interactions energy: -396.180 where: short stacking energy: -154.468 Base-Backbone interact. energy: 1.420 local terms energy: -161.037571 where: bonds (distance) C4'-P energy: -38.871 bonds (distance) P-C4' energy: -14.737 flat angles C4'-P-C4' energy: -36.163 flat angles P-C4'-P energy: -26.279 tors. eta vs tors. theta energy: -44.987 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 263 Temperature: 1.100000 Total energy: -558.534801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.534801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.534801 (E_RNA) where: Base-Base interactions energy: -397.590 where: short stacking energy: -153.364 Base-Backbone interact. energy: 1.444 local terms energy: -162.389248 where: bonds (distance) C4'-P energy: -39.467 bonds (distance) P-C4' energy: -15.163 flat angles C4'-P-C4' energy: -34.840 flat angles P-C4'-P energy: -29.521 tors. eta vs tors. theta energy: -43.398 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 263 Temperature: 1.150000 Total energy: -558.339027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.339027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.339027 (E_RNA) where: Base-Base interactions energy: -396.380 where: short stacking energy: -152.498 Base-Backbone interact. energy: 1.436 local terms energy: -163.395315 where: bonds (distance) C4'-P energy: -39.868 bonds (distance) P-C4' energy: -15.414 flat angles C4'-P-C4' energy: -34.935 flat angles P-C4'-P energy: -29.714 tors. eta vs tors. theta energy: -43.464 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 263 Temperature: 1.200000 Total energy: -549.092263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.092263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.092263 (E_RNA) where: Base-Base interactions energy: -392.805 where: short stacking energy: -153.857 Base-Backbone interact. energy: 2.266 local terms energy: -158.553091 where: bonds (distance) C4'-P energy: -38.544 bonds (distance) P-C4' energy: -14.930 flat angles C4'-P-C4' energy: -36.424 flat angles P-C4'-P energy: -26.327 tors. eta vs tors. theta energy: -42.328 Dist. restrs. and SS energy: 0.000 (S_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: 263 Temperature: 1.250000 Total energy: -548.094725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.094725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.094725 (E_RNA) where: Base-Base interactions energy: -390.356 where: short stacking energy: -150.219 Base-Backbone interact. energy: 1.456 local terms energy: -159.195180 where: bonds (distance) C4'-P energy: -39.297 bonds (distance) P-C4' energy: -12.216 flat angles C4'-P-C4' energy: -34.390 flat angles P-C4'-P energy: -28.827 tors. eta vs tors. theta energy: -44.465 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 263 Temperature: 1.300000 Total energy: -543.449320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.449320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.449320 (E_RNA) where: Base-Base interactions energy: -386.356 where: short stacking energy: -147.571 Base-Backbone interact. energy: 0.890 local terms energy: -157.983159 where: bonds (distance) C4'-P energy: -38.837 bonds (distance) P-C4' energy: -14.473 flat angles C4'-P-C4' energy: -33.497 flat angles P-C4'-P energy: -28.551 tors. eta vs tors. theta energy: -42.625 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 263 Temperature: 1.350000 Total energy: -546.798654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.798654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.798654 (E_RNA) where: Base-Base interactions energy: -389.509 where: short stacking energy: -144.940 Base-Backbone interact. energy: 1.416 local terms energy: -158.705905 where: bonds (distance) C4'-P energy: -39.003 bonds (distance) P-C4' energy: -14.967 flat angles C4'-P-C4' energy: -35.351 flat angles P-C4'-P energy: -27.930 tors. eta vs tors. theta energy: -41.455 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 264 Temperature: 0.900000 Total energy: -551.433609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.433609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.433609 (E_RNA) where: Base-Base interactions energy: -393.226 where: short stacking energy: -148.447 Base-Backbone interact. energy: 1.868 local terms energy: -160.075511 where: bonds (distance) C4'-P energy: -39.769 bonds (distance) P-C4' energy: -14.875 flat angles C4'-P-C4' energy: -35.016 flat angles P-C4'-P energy: -26.295 tors. eta vs tors. theta energy: -44.121 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 264 Temperature: 0.950000 Total energy: -557.447661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.447661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.447661 (E_RNA) where: Base-Base interactions energy: -404.880 where: short stacking energy: -152.445 Base-Backbone interact. energy: 3.462 local terms energy: -156.029765 where: bonds (distance) C4'-P energy: -38.684 bonds (distance) P-C4' energy: -12.015 flat angles C4'-P-C4' energy: -34.862 flat angles P-C4'-P energy: -28.804 tors. eta vs tors. theta energy: -41.665 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 264 Temperature: 1.000000 Total energy: -556.797032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.797032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.797032 (E_RNA) where: Base-Base interactions energy: -398.503 where: short stacking energy: -155.220 Base-Backbone interact. energy: 0.646 local terms energy: -158.940084 where: bonds (distance) C4'-P energy: -39.003 bonds (distance) P-C4' energy: -15.417 flat angles C4'-P-C4' energy: -33.630 flat angles P-C4'-P energy: -25.223 tors. eta vs tors. theta energy: -45.666 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 264 Temperature: 1.050000 Total energy: -553.971405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.971405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.971405 (E_RNA) where: Base-Base interactions energy: -398.321 where: short stacking energy: -148.731 Base-Backbone interact. energy: 1.136 local terms energy: -156.786723 where: bonds (distance) C4'-P energy: -36.464 bonds (distance) P-C4' energy: -13.841 flat angles C4'-P-C4' energy: -34.775 flat angles P-C4'-P energy: -28.621 tors. eta vs tors. theta energy: -43.086 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 264 Temperature: 1.100000 Total energy: -559.837528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.837528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.837528 (E_RNA) where: Base-Base interactions energy: -398.442 where: short stacking energy: -153.791 Base-Backbone interact. energy: -0.525 local terms energy: -160.871051 where: bonds (distance) C4'-P energy: -38.888 bonds (distance) P-C4' energy: -15.160 flat angles C4'-P-C4' energy: -36.207 flat angles P-C4'-P energy: -27.340 tors. eta vs tors. theta energy: -43.277 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 264 Temperature: 1.150000 Total energy: -541.320881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.320881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.320881 (E_RNA) where: Base-Base interactions energy: -385.748 where: short stacking energy: -141.734 Base-Backbone interact. energy: 1.455 local terms energy: -157.027806 where: bonds (distance) C4'-P energy: -39.699 bonds (distance) P-C4' energy: -15.138 flat angles C4'-P-C4' energy: -36.088 flat angles P-C4'-P energy: -27.779 tors. eta vs tors. theta energy: -38.324 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 264 Temperature: 1.200000 Total energy: -544.268621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.268621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.268621 (E_RNA) where: Base-Base interactions energy: -387.934 where: short stacking energy: -145.898 Base-Backbone interact. energy: 1.341 local terms energy: -157.675442 where: bonds (distance) C4'-P energy: -36.581 bonds (distance) P-C4' energy: -15.417 flat angles C4'-P-C4' energy: -35.885 flat angles P-C4'-P energy: -28.989 tors. eta vs tors. theta energy: -40.803 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 264 Temperature: 1.250000 Total energy: -551.219755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.219755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.219755 (E_RNA) where: Base-Base interactions energy: -394.300 where: short stacking energy: -144.961 Base-Backbone interact. energy: 1.260 local terms energy: -158.179876 where: bonds (distance) C4'-P energy: -37.140 bonds (distance) P-C4' energy: -14.970 flat angles C4'-P-C4' energy: -35.517 flat angles P-C4'-P energy: -27.854 tors. eta vs tors. theta energy: -42.698 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 264 Temperature: 1.300000 Total energy: -544.417282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.417282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.417282 (E_RNA) where: Base-Base interactions energy: -387.211 where: short stacking energy: -152.170 Base-Backbone interact. energy: 0.668 local terms energy: -157.874627 where: bonds (distance) C4'-P energy: -39.111 bonds (distance) P-C4' energy: -13.884 flat angles C4'-P-C4' energy: -33.439 flat angles P-C4'-P energy: -28.397 tors. eta vs tors. theta energy: -43.044 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 264 Temperature: 1.350000 Total energy: -540.779307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.779307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.779307 (E_RNA) where: Base-Base interactions energy: -387.476 where: short stacking energy: -147.297 Base-Backbone interact. energy: 1.455 local terms energy: -154.758031 where: bonds (distance) C4'-P energy: -39.769 bonds (distance) P-C4' energy: -13.645 flat angles C4'-P-C4' energy: -36.217 flat angles P-C4'-P energy: -25.630 tors. eta vs tors. theta energy: -39.497 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 265 Temperature: 0.900000 Total energy: -557.702097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.702097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.702097 (E_RNA) where: Base-Base interactions energy: -397.071 where: short stacking energy: -155.353 Base-Backbone interact. energy: 1.187 local terms energy: -161.817981 where: bonds (distance) C4'-P energy: -38.635 bonds (distance) P-C4' energy: -15.160 flat angles C4'-P-C4' energy: -35.669 flat angles P-C4'-P energy: -29.806 tors. eta vs tors. theta energy: -42.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 265 Temperature: 0.950000 Total energy: -557.874779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.874779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.874779 (E_RNA) where: Base-Base interactions energy: -402.456 where: short stacking energy: -145.463 Base-Backbone interact. energy: 1.444 local terms energy: -156.862875 where: bonds (distance) C4'-P energy: -37.923 bonds (distance) P-C4' energy: -15.417 flat angles C4'-P-C4' energy: -35.021 flat angles P-C4'-P energy: -27.118 tors. eta vs tors. theta energy: -41.384 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 265 Temperature: 1.000000 Total energy: -556.376672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.376672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.376672 (E_RNA) where: Base-Base interactions energy: -395.243 where: short stacking energy: -153.898 Base-Backbone interact. energy: 1.455 local terms energy: -162.588488 where: bonds (distance) C4'-P energy: -38.614 bonds (distance) P-C4' energy: -15.163 flat angles C4'-P-C4' energy: -35.760 flat angles P-C4'-P energy: -29.133 tors. eta vs tors. theta energy: -43.919 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 265 Temperature: 1.050000 Total energy: -551.146945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.146945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.146945 (E_RNA) where: Base-Base interactions energy: -397.876 where: short stacking energy: -154.992 Base-Backbone interact. energy: 1.275 local terms energy: -154.546200 where: bonds (distance) C4'-P energy: -38.845 bonds (distance) P-C4' energy: -13.367 flat angles C4'-P-C4' energy: -36.241 flat angles P-C4'-P energy: -24.911 tors. eta vs tors. theta energy: -41.182 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 265 Temperature: 1.100000 Total energy: -545.512560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.512560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.512560 (E_RNA) where: Base-Base interactions energy: -391.635 where: short stacking energy: -143.272 Base-Backbone interact. energy: 1.358 local terms energy: -155.236195 where: bonds (distance) C4'-P energy: -39.583 bonds (distance) P-C4' energy: -12.715 flat angles C4'-P-C4' energy: -34.600 flat angles P-C4'-P energy: -26.693 tors. eta vs tors. theta energy: -41.645 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 265 Temperature: 1.150000 Total energy: -541.182577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.182577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.182577 (E_RNA) where: Base-Base interactions energy: -385.096 where: short stacking energy: -144.080 Base-Backbone interact. energy: 1.444 local terms energy: -157.530509 where: bonds (distance) C4'-P energy: -39.459 bonds (distance) P-C4' energy: -14.343 flat angles C4'-P-C4' energy: -34.322 flat angles P-C4'-P energy: -26.960 tors. eta vs tors. theta energy: -42.447 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 265 Temperature: 1.200000 Total energy: -540.811211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.811211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.811211 (E_RNA) where: Base-Base interactions energy: -384.718 where: short stacking energy: -142.996 Base-Backbone interact. energy: 1.348 local terms energy: -157.440892 where: bonds (distance) C4'-P energy: -38.050 bonds (distance) P-C4' energy: -14.734 flat angles C4'-P-C4' energy: -35.880 flat angles P-C4'-P energy: -29.201 tors. eta vs tors. theta energy: -39.575 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 265 Temperature: 1.250000 Total energy: -551.003457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.003457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.003457 (E_RNA) where: Base-Base interactions energy: -393.292 where: short stacking energy: -153.655 Base-Backbone interact. energy: 1.456 local terms energy: -159.168259 where: bonds (distance) C4'-P energy: -38.250 bonds (distance) P-C4' energy: -14.190 flat angles C4'-P-C4' energy: -33.405 flat angles P-C4'-P energy: -29.079 tors. eta vs tors. theta energy: -44.244 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 265 Temperature: 1.300000 Total energy: -556.065898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.065898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.065898 (E_RNA) where: Base-Base interactions energy: -403.545 where: short stacking energy: -149.105 Base-Backbone interact. energy: 1.199 local terms energy: -153.720793 where: bonds (distance) C4'-P energy: -39.653 bonds (distance) P-C4' energy: -12.454 flat angles C4'-P-C4' energy: -33.578 flat angles P-C4'-P energy: -27.109 tors. eta vs tors. theta energy: -40.927 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 265 Temperature: 1.350000 Total energy: -544.637908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.637908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.637908 (E_RNA) where: Base-Base interactions energy: -388.115 where: short stacking energy: -139.839 Base-Backbone interact. energy: 0.749 local terms energy: -157.272016 where: bonds (distance) C4'-P energy: -38.721 bonds (distance) P-C4' energy: -13.595 flat angles C4'-P-C4' energy: -35.605 flat angles P-C4'-P energy: -29.098 tors. eta vs tors. theta energy: -40.253 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 266 Temperature: 0.900000 Total energy: -557.816242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.816242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.816242 (E_RNA) where: Base-Base interactions energy: -399.903 where: short stacking energy: -154.268 Base-Backbone interact. energy: 1.450 local terms energy: -159.363089 where: bonds (distance) C4'-P energy: -38.457 bonds (distance) P-C4' energy: -15.657 flat angles C4'-P-C4' energy: -35.813 flat angles P-C4'-P energy: -26.592 tors. eta vs tors. theta energy: -42.845 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 266 Temperature: 0.950000 Total energy: -559.443824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.443824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.443824 (E_RNA) where: Base-Base interactions energy: -398.188 where: short stacking energy: -154.047 Base-Backbone interact. energy: 0.534 local terms energy: -161.789706 where: bonds (distance) C4'-P energy: -39.181 bonds (distance) P-C4' energy: -14.967 flat angles C4'-P-C4' energy: -35.600 flat angles P-C4'-P energy: -28.416 tors. eta vs tors. theta energy: -43.626 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 266 Temperature: 1.000000 Total energy: -552.574829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.574829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.574829 (E_RNA) where: Base-Base interactions energy: -390.863 where: short stacking energy: -152.484 Base-Backbone interact. energy: 1.437 local terms energy: -163.148873 where: bonds (distance) C4'-P energy: -39.690 bonds (distance) P-C4' energy: -14.927 flat angles C4'-P-C4' energy: -36.358 flat angles P-C4'-P energy: -27.257 tors. eta vs tors. theta energy: -44.917 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 266 Temperature: 1.050000 Total energy: -557.934815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.934815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.934815 (E_RNA) where: Base-Base interactions energy: -402.680 where: short stacking energy: -147.243 Base-Backbone interact. energy: 1.357 local terms energy: -156.611571 where: bonds (distance) C4'-P energy: -36.909 bonds (distance) P-C4' energy: -14.967 flat angles C4'-P-C4' energy: -36.273 flat angles P-C4'-P energy: -27.375 tors. eta vs tors. theta energy: -41.088 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 266 Temperature: 1.100000 Total energy: -551.278007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.278007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.278007 (E_RNA) where: Base-Base interactions energy: -390.597 where: short stacking energy: -149.697 Base-Backbone interact. energy: 1.457 local terms energy: -162.137072 where: bonds (distance) C4'-P energy: -39.023 bonds (distance) P-C4' energy: -11.785 flat angles C4'-P-C4' energy: -36.522 flat angles P-C4'-P energy: -29.014 tors. eta vs tors. theta energy: -45.793 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 266 Temperature: 1.150000 Total energy: -553.336522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.336522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.336522 (E_RNA) where: Base-Base interactions energy: -394.397 where: short stacking energy: -154.205 Base-Backbone interact. energy: 2.079 local terms energy: -161.018280 where: bonds (distance) C4'-P energy: -36.552 bonds (distance) P-C4' energy: -14.967 flat angles C4'-P-C4' energy: -35.489 flat angles P-C4'-P energy: -29.862 tors. eta vs tors. theta energy: -44.149 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 266 Temperature: 1.200000 Total energy: -545.407957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.407957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.407957 (E_RNA) where: Base-Base interactions energy: -387.321 where: short stacking energy: -145.515 Base-Backbone interact. energy: 0.423 local terms energy: -158.510627 where: bonds (distance) C4'-P energy: -37.309 bonds (distance) P-C4' energy: -15.392 flat angles C4'-P-C4' energy: -36.658 flat angles P-C4'-P energy: -28.219 tors. eta vs tors. theta energy: -40.931 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 266 Temperature: 1.250000 Total energy: -544.099405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.099405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.099405 (E_RNA) where: Base-Base interactions energy: -385.560 where: short stacking energy: -149.335 Base-Backbone interact. energy: 1.437 local terms energy: -159.976187 where: bonds (distance) C4'-P energy: -39.057 bonds (distance) P-C4' energy: -15.421 flat angles C4'-P-C4' energy: -35.881 flat angles P-C4'-P energy: -27.617 tors. eta vs tors. theta energy: -42.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 266 Temperature: 1.300000 Total energy: -539.416396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.416396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.416396 (E_RNA) where: Base-Base interactions energy: -383.832 where: short stacking energy: -148.025 Base-Backbone interact. energy: 1.444 local terms energy: -157.028248 where: bonds (distance) C4'-P energy: -38.482 bonds (distance) P-C4' energy: -14.473 flat angles C4'-P-C4' energy: -33.110 flat angles P-C4'-P energy: -27.152 tors. eta vs tors. theta energy: -43.812 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 266 Temperature: 1.350000 Total energy: -550.588260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.588260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.588260 (E_RNA) where: Base-Base interactions energy: -391.024 where: short stacking energy: -153.170 Base-Backbone interact. energy: 0.517 local terms energy: -160.081801 where: bonds (distance) C4'-P energy: -39.885 bonds (distance) P-C4' energy: -14.501 flat angles C4'-P-C4' energy: -34.509 flat angles P-C4'-P energy: -26.889 tors. eta vs tors. theta energy: -44.298 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 267 Temperature: 0.900000 Total energy: -556.510222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.510222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.510222 (E_RNA) where: Base-Base interactions energy: -396.189 where: short stacking energy: -153.012 Base-Backbone interact. energy: 1.454 local terms energy: -161.775137 where: bonds (distance) C4'-P energy: -38.788 bonds (distance) P-C4' energy: -15.396 flat angles C4'-P-C4' energy: -36.306 flat angles P-C4'-P energy: -28.474 tors. eta vs tors. theta energy: -42.812 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 267 Temperature: 0.950000 Total energy: -561.041591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.041591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.041591 (E_RNA) where: Base-Base interactions energy: -405.198 where: short stacking energy: -148.312 Base-Backbone interact. energy: 1.372 local terms energy: -157.214807 where: bonds (distance) C4'-P energy: -39.343 bonds (distance) P-C4' energy: -14.283 flat angles C4'-P-C4' energy: -34.606 flat angles P-C4'-P energy: -27.316 tors. eta vs tors. theta energy: -41.667 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 267 Temperature: 1.000000 Total energy: -551.676273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.676273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.676273 (E_RNA) where: Base-Base interactions energy: -392.769 where: short stacking energy: -147.962 Base-Backbone interact. energy: 1.447 local terms energy: -160.353986 where: bonds (distance) C4'-P energy: -40.117 bonds (distance) P-C4' energy: -14.473 flat angles C4'-P-C4' energy: -36.095 flat angles P-C4'-P energy: -29.018 tors. eta vs tors. theta energy: -40.652 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 267 Temperature: 1.050000 Total energy: -549.593951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.593951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.593951 (E_RNA) where: Base-Base interactions energy: -389.835 where: short stacking energy: -152.217 Base-Backbone interact. energy: 2.175 local terms energy: -161.933986 where: bonds (distance) C4'-P energy: -39.467 bonds (distance) P-C4' energy: -15.653 flat angles C4'-P-C4' energy: -36.735 flat angles P-C4'-P energy: -27.838 tors. eta vs tors. theta energy: -42.240 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 267 Temperature: 1.100000 Total energy: -552.955522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.955522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.955522 (E_RNA) where: Base-Base interactions energy: -395.014 where: short stacking energy: -153.771 Base-Backbone interact. energy: 1.379 local terms energy: -159.320310 where: bonds (distance) C4'-P energy: -39.760 bonds (distance) P-C4' energy: -15.135 flat angles C4'-P-C4' energy: -35.496 flat angles P-C4'-P energy: -27.329 tors. eta vs tors. theta energy: -41.600 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 267 Temperature: 1.150000 Total energy: -548.002885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.002885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.002885 (E_RNA) where: Base-Base interactions energy: -391.478 where: short stacking energy: -146.689 Base-Backbone interact. energy: 1.376 local terms energy: -157.900608 where: bonds (distance) C4'-P energy: -38.510 bonds (distance) P-C4' energy: -14.188 flat angles C4'-P-C4' energy: -34.552 flat angles P-C4'-P energy: -27.059 tors. eta vs tors. theta energy: -43.592 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 267 Temperature: 1.200000 Total energy: -554.348651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.348651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.348651 (E_RNA) where: Base-Base interactions energy: -395.086 where: short stacking energy: -153.562 Base-Backbone interact. energy: 0.907 local terms energy: -160.169381 where: bonds (distance) C4'-P energy: -39.139 bonds (distance) P-C4' energy: -14.480 flat angles C4'-P-C4' energy: -35.235 flat angles P-C4'-P energy: -27.439 tors. eta vs tors. theta energy: -43.877 Dist. restrs. and SS energy: 0.000 (S_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: 267 Temperature: 1.250000 Total energy: -543.075939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.075939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.075939 (E_RNA) where: Base-Base interactions energy: -385.723 where: short stacking energy: -147.055 Base-Backbone interact. energy: 1.407 local terms energy: -158.760662 where: bonds (distance) C4'-P energy: -39.992 bonds (distance) P-C4' energy: -15.188 flat angles C4'-P-C4' energy: -31.425 flat angles P-C4'-P energy: -28.535 tors. eta vs tors. theta energy: -43.621 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 267 Temperature: 1.300000 Total energy: -549.324642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.324642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.324642 (E_RNA) where: Base-Base interactions energy: -392.300 where: short stacking energy: -153.507 Base-Backbone interact. energy: 1.400 local terms energy: -158.424482 where: bonds (distance) C4'-P energy: -39.351 bonds (distance) P-C4' energy: -14.498 flat angles C4'-P-C4' energy: -34.770 flat angles P-C4'-P energy: -28.457 tors. eta vs tors. theta energy: -41.349 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 267 Temperature: 1.350000 Total energy: -541.227210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.227210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.227210 (E_RNA) where: Base-Base interactions energy: -386.108 where: short stacking energy: -141.557 Base-Backbone interact. energy: 1.391 local terms energy: -156.510439 where: bonds (distance) C4'-P energy: -39.111 bonds (distance) P-C4' energy: -15.392 flat angles C4'-P-C4' energy: -35.016 flat angles P-C4'-P energy: -26.449 tors. eta vs tors. theta energy: -40.541 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 268 Temperature: 0.900000 Total energy: -559.869990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.869990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.869990 (E_RNA) where: Base-Base interactions energy: -403.857 where: short stacking energy: -149.409 Base-Backbone interact. energy: 1.390 local terms energy: -157.402674 where: bonds (distance) C4'-P energy: -38.046 bonds (distance) P-C4' energy: -14.712 flat angles C4'-P-C4' energy: -35.544 flat angles P-C4'-P energy: -27.357 tors. eta vs tors. theta energy: -41.742 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 268 Temperature: 0.950000 Total energy: -559.301336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.301336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.301336 (E_RNA) where: Base-Base interactions energy: -405.368 where: short stacking energy: -149.392 Base-Backbone interact. energy: 1.985 local terms energy: -155.917767 where: bonds (distance) C4'-P energy: -39.636 bonds (distance) P-C4' energy: -14.346 flat angles C4'-P-C4' energy: -33.294 flat angles P-C4'-P energy: -27.723 tors. eta vs tors. theta energy: -40.918 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 268 Temperature: 1.000000 Total energy: -546.787542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.787542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.787542 (E_RNA) where: Base-Base interactions energy: -387.605 where: short stacking energy: -148.134 Base-Backbone interact. energy: 1.452 local terms energy: -160.633981 where: bonds (distance) C4'-P energy: -39.707 bonds (distance) P-C4' energy: -14.967 flat angles C4'-P-C4' energy: -34.664 flat angles P-C4'-P energy: -29.860 tors. eta vs tors. theta energy: -41.436 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 268 Temperature: 1.050000 Total energy: -544.882396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.882396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.882396 (E_RNA) where: Base-Base interactions energy: -386.154 where: short stacking energy: -146.964 Base-Backbone interact. energy: 1.322 local terms energy: -160.050358 where: bonds (distance) C4'-P energy: -39.521 bonds (distance) P-C4' energy: -14.948 flat angles C4'-P-C4' energy: -35.510 flat angles P-C4'-P energy: -27.147 tors. eta vs tors. theta energy: -42.924 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 268 Temperature: 1.100000 Total energy: -549.882145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.882145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.882145 (E_RNA) where: Base-Base interactions energy: -394.655 where: short stacking energy: -154.629 Base-Backbone interact. energy: 1.453 local terms energy: -156.680515 where: bonds (distance) C4'-P energy: -38.961 bonds (distance) P-C4' energy: -11.561 flat angles C4'-P-C4' energy: -35.041 flat angles P-C4'-P energy: -28.369 tors. eta vs tors. theta energy: -42.748 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 268 Temperature: 1.150000 Total energy: -547.317333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.317333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.317333 (E_RNA) where: Base-Base interactions energy: -393.582 where: short stacking energy: -145.529 Base-Backbone interact. energy: 1.445 local terms energy: -155.180632 where: bonds (distance) C4'-P energy: -36.822 bonds (distance) P-C4' energy: -13.822 flat angles C4'-P-C4' energy: -35.119 flat angles P-C4'-P energy: -28.202 tors. eta vs tors. theta energy: -41.215 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 268 Temperature: 1.200000 Total energy: -545.724350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.724350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.724350 (E_RNA) where: Base-Base interactions energy: -385.697 where: short stacking energy: -152.526 Base-Backbone interact. energy: 1.454 local terms energy: -161.481846 where: bonds (distance) C4'-P energy: -37.946 bonds (distance) P-C4' energy: -14.356 flat angles C4'-P-C4' energy: -35.441 flat angles P-C4'-P energy: -28.833 tors. eta vs tors. theta energy: -44.906 Dist. restrs. and SS energy: 0.000 (S_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: 268 Temperature: 1.250000 Total energy: -548.279480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.279480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.279480 (E_RNA) where: Base-Base interactions energy: -389.361 where: short stacking energy: -154.832 Base-Backbone interact. energy: 0.677 local terms energy: -159.594935 where: bonds (distance) C4'-P energy: -37.360 bonds (distance) P-C4' energy: -14.642 flat angles C4'-P-C4' energy: -35.712 flat angles P-C4'-P energy: -27.211 tors. eta vs tors. theta energy: -44.671 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 268 Temperature: 1.300000 Total energy: -541.783855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.783855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.783855 (E_RNA) where: Base-Base interactions energy: -386.500 where: short stacking energy: -149.863 Base-Backbone interact. energy: 1.443 local terms energy: -156.726478 where: bonds (distance) C4'-P energy: -38.490 bonds (distance) P-C4' energy: -13.169 flat angles C4'-P-C4' energy: -35.127 flat angles P-C4'-P energy: -26.398 tors. eta vs tors. theta energy: -43.543 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 268 Temperature: 1.350000 Total energy: -538.308259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.308259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.308259 (E_RNA) where: Base-Base interactions energy: -386.314 where: short stacking energy: -144.158 Base-Backbone interact. energy: 1.708 local terms energy: -153.701859 where: bonds (distance) C4'-P energy: -36.977 bonds (distance) P-C4' energy: -15.653 flat angles C4'-P-C4' energy: -33.699 flat angles P-C4'-P energy: -26.707 tors. eta vs tors. theta energy: -40.665 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 269 Temperature: 0.900000 Total energy: -557.311305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.311305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.311305 (E_RNA) where: Base-Base interactions energy: -395.185 where: short stacking energy: -154.476 Base-Backbone interact. energy: 1.423 local terms energy: -163.549383 where: bonds (distance) C4'-P energy: -38.730 bonds (distance) P-C4' energy: -15.181 flat angles C4'-P-C4' energy: -35.758 flat angles P-C4'-P energy: -28.033 tors. eta vs tors. theta energy: -45.848 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 269 Temperature: 0.950000 Total energy: -553.226075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.226075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.226075 (E_RNA) where: Base-Base interactions energy: -392.917 where: short stacking energy: -155.888 Base-Backbone interact. energy: 1.408 local terms energy: -161.717144 where: bonds (distance) C4'-P energy: -39.583 bonds (distance) P-C4' energy: -14.967 flat angles C4'-P-C4' energy: -35.581 flat angles P-C4'-P energy: -29.438 tors. eta vs tors. theta energy: -42.149 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 269 Temperature: 1.000000 Total energy: -556.602480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.602480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.602480 (E_RNA) where: Base-Base interactions energy: -397.926 where: short stacking energy: -147.053 Base-Backbone interact. energy: 1.373 local terms energy: -160.049765 where: bonds (distance) C4'-P energy: -39.235 bonds (distance) P-C4' energy: -14.451 flat angles C4'-P-C4' energy: -36.936 flat angles P-C4'-P energy: -29.859 tors. eta vs tors. theta energy: -39.569 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 269 Temperature: 1.050000 Total energy: -556.823202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.823202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.823202 (E_RNA) where: Base-Base interactions energy: -393.458 where: short stacking energy: -154.009 Base-Backbone interact. energy: 1.167 local terms energy: -164.531802 where: bonds (distance) C4'-P energy: -38.338 bonds (distance) P-C4' energy: -15.653 flat angles C4'-P-C4' energy: -35.284 flat angles P-C4'-P energy: -29.564 tors. eta vs tors. theta energy: -45.693 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 269 Temperature: 1.100000 Total energy: -551.125284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.125284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.125284 (E_RNA) where: Base-Base interactions energy: -393.143 where: short stacking energy: -144.548 Base-Backbone interact. energy: 1.419 local terms energy: -159.400757 where: bonds (distance) C4'-P energy: -39.653 bonds (distance) P-C4' energy: -13.856 flat angles C4'-P-C4' energy: -36.608 flat angles P-C4'-P energy: -26.866 tors. eta vs tors. theta energy: -42.418 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 269 Temperature: 1.150000 Total energy: -551.979690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.979690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.979690 (E_RNA) where: Base-Base interactions energy: -391.690 where: short stacking energy: -152.004 Base-Backbone interact. energy: 1.207 local terms energy: -161.496002 where: bonds (distance) C4'-P energy: -39.521 bonds (distance) P-C4' energy: -14.343 flat angles C4'-P-C4' energy: -36.195 flat angles P-C4'-P energy: -28.593 tors. eta vs tors. theta energy: -42.844 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 269 Temperature: 1.200000 Total energy: -551.414689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.414689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.414689 (E_RNA) where: Base-Base interactions energy: -398.520 where: short stacking energy: -145.371 Base-Backbone interact. energy: 1.456 local terms energy: -154.350651 where: bonds (distance) C4'-P energy: -38.605 bonds (distance) P-C4' energy: -11.561 flat angles C4'-P-C4' energy: -36.011 flat angles P-C4'-P energy: -27.507 tors. eta vs tors. theta energy: -40.666 Dist. restrs. and SS energy: 0.000 (S_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: 269 Temperature: 1.250000 Total energy: -549.705539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.705539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.705539 (E_RNA) where: Base-Base interactions energy: -393.917 where: short stacking energy: -145.087 Base-Backbone interact. energy: 1.348 local terms energy: -157.137121 where: bonds (distance) C4'-P energy: -37.380 bonds (distance) P-C4' energy: -15.417 flat angles C4'-P-C4' energy: -35.066 flat angles P-C4'-P energy: -27.784 tors. eta vs tors. theta energy: -41.490 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 269 Temperature: 1.300000 Total energy: -540.910353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.910353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.910353 (E_RNA) where: Base-Base interactions energy: -383.973 where: short stacking energy: -134.976 Base-Backbone interact. energy: 0.845 local terms energy: -157.782431 where: bonds (distance) C4'-P energy: -38.622 bonds (distance) P-C4' energy: -15.396 flat angles C4'-P-C4' energy: -35.740 flat angles P-C4'-P energy: -28.465 tors. eta vs tors. theta energy: -39.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 269 Temperature: 1.350000 Total energy: -541.400232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.400232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.400232 (E_RNA) where: Base-Base interactions energy: -386.921 where: short stacking energy: -146.515 Base-Backbone interact. energy: 1.445 local terms energy: -155.924370 where: bonds (distance) C4'-P energy: -34.106 bonds (distance) P-C4' energy: -15.653 flat angles C4'-P-C4' energy: -36.609 flat angles P-C4'-P energy: -26.982 tors. eta vs tors. theta energy: -42.574 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 270 Temperature: 0.900000 Total energy: -553.669815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.669815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.669815 (E_RNA) where: Base-Base interactions energy: -394.145 where: short stacking energy: -149.528 Base-Backbone interact. energy: 1.426 local terms energy: -160.950653 where: bonds (distance) C4'-P energy: -39.521 bonds (distance) P-C4' energy: -15.421 flat angles C4'-P-C4' energy: -35.316 flat angles P-C4'-P energy: -25.992 tors. eta vs tors. theta energy: -44.701 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 270 Temperature: 0.950000 Total energy: -551.329993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.329993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.329993 (E_RNA) where: Base-Base interactions energy: -395.436 where: short stacking energy: -150.038 Base-Backbone interact. energy: 0.967 local terms energy: -156.860996 where: bonds (distance) C4'-P energy: -39.599 bonds (distance) P-C4' energy: -15.650 flat angles C4'-P-C4' energy: -32.294 flat angles P-C4'-P energy: -28.778 tors. eta vs tors. theta energy: -40.539 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 270 Temperature: 1.000000 Total energy: -552.262014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.262014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.262014 (E_RNA) where: Base-Base interactions energy: -391.742 where: short stacking energy: -155.732 Base-Backbone interact. energy: 1.352 local terms energy: -161.871723 where: bonds (distance) C4'-P energy: -39.645 bonds (distance) P-C4' energy: -15.421 flat angles C4'-P-C4' energy: -34.454 flat angles P-C4'-P energy: -28.034 tors. eta vs tors. theta energy: -44.318 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 270 Temperature: 1.050000 Total energy: -558.867600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.867600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.867600 (E_RNA) where: Base-Base interactions energy: -402.830 where: short stacking energy: -149.341 Base-Backbone interact. energy: 0.362 local terms energy: -156.398937 where: bonds (distance) C4'-P energy: -37.930 bonds (distance) P-C4' energy: -15.647 flat angles C4'-P-C4' energy: -34.813 flat angles P-C4'-P energy: -25.956 tors. eta vs tors. theta energy: -42.053 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 270 Temperature: 1.100000 Total energy: -552.377982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.377982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.377982 (E_RNA) where: Base-Base interactions energy: -396.502 where: short stacking energy: -147.986 Base-Backbone interact. energy: 1.258 local terms energy: -157.133371 where: bonds (distance) C4'-P energy: -37.860 bonds (distance) P-C4' energy: -13.338 flat angles C4'-P-C4' energy: -35.874 flat angles P-C4'-P energy: -27.177 tors. eta vs tors. theta energy: -42.885 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 270 Temperature: 1.150000 Total energy: -550.197353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.197353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.197353 (E_RNA) where: Base-Base interactions energy: -392.403 where: short stacking energy: -148.820 Base-Backbone interact. energy: 0.454 local terms energy: -158.248048 where: bonds (distance) C4'-P energy: -38.117 bonds (distance) P-C4' energy: -14.635 flat angles C4'-P-C4' energy: -35.279 flat angles P-C4'-P energy: -27.173 tors. eta vs tors. theta energy: -43.044 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 270 Temperature: 1.200000 Total energy: -547.410356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.410356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.410356 (E_RNA) where: Base-Base interactions energy: -393.728 where: short stacking energy: -153.728 Base-Backbone interact. energy: 1.162 local terms energy: -154.843798 where: bonds (distance) C4'-P energy: -38.614 bonds (distance) P-C4' energy: -11.408 flat angles C4'-P-C4' energy: -32.446 flat angles P-C4'-P energy: -27.977 tors. eta vs tors. theta energy: -44.399 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 270 Temperature: 1.250000 Total energy: -543.526591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.526591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.526591 (E_RNA) where: Base-Base interactions energy: -389.129 where: short stacking energy: -154.267 Base-Backbone interact. energy: 1.359 local terms energy: -155.756631 where: bonds (distance) C4'-P energy: -38.166 bonds (distance) P-C4' energy: -11.672 flat angles C4'-P-C4' energy: -32.844 flat angles P-C4'-P energy: -28.945 tors. eta vs tors. theta energy: -44.129 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 270 Temperature: 1.300000 Total energy: -543.250065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.250065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.250065 (E_RNA) where: Base-Base interactions energy: -388.488 where: short stacking energy: -146.881 Base-Backbone interact. energy: 1.426 local terms energy: -156.187984 where: bonds (distance) C4'-P energy: -40.117 bonds (distance) P-C4' energy: -15.653 flat angles C4'-P-C4' energy: -32.202 flat angles P-C4'-P energy: -25.830 tors. eta vs tors. theta energy: -42.386 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 270 Temperature: 1.350000 Total energy: -547.014205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.014205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.014205 (E_RNA) where: Base-Base interactions energy: -389.638 where: short stacking energy: -151.709 Base-Backbone interact. energy: 1.475 local terms energy: -158.850575 where: bonds (distance) C4'-P energy: -37.897 bonds (distance) P-C4' energy: -14.092 flat angles C4'-P-C4' energy: -35.394 flat angles P-C4'-P energy: -28.981 tors. eta vs tors. theta energy: -42.486 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 271 Temperature: 0.900000 Total energy: -550.836629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.836629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.836629 (E_RNA) where: Base-Base interactions energy: -390.094 where: short stacking energy: -152.703 Base-Backbone interact. energy: 1.368 local terms energy: -162.111110 where: bonds (distance) C4'-P energy: -39.041 bonds (distance) P-C4' energy: -14.967 flat angles C4'-P-C4' energy: -36.252 flat angles P-C4'-P energy: -29.199 tors. eta vs tors. theta energy: -42.652 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 271 Temperature: 0.950000 Total energy: -555.872920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.872920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.872920 (E_RNA) where: Base-Base interactions energy: -397.576 where: short stacking energy: -148.798 Base-Backbone interact. energy: 0.542 local terms energy: -158.838227 where: bonds (distance) C4'-P energy: -39.066 bonds (distance) P-C4' energy: -14.952 flat angles C4'-P-C4' energy: -35.413 flat angles P-C4'-P energy: -28.113 tors. eta vs tors. theta energy: -41.295 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 271 Temperature: 1.000000 Total energy: -557.568211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.568211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.568211 (E_RNA) where: Base-Base interactions energy: -400.352 where: short stacking energy: -149.508 Base-Backbone interact. energy: 1.689 local terms energy: -158.905124 where: bonds (distance) C4'-P energy: -39.057 bonds (distance) P-C4' energy: -15.163 flat angles C4'-P-C4' energy: -33.660 flat angles P-C4'-P energy: -28.403 tors. eta vs tors. theta energy: -42.622 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 271 Temperature: 1.050000 Total energy: -550.369231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.369231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.369231 (E_RNA) where: Base-Base interactions energy: -389.087 where: short stacking energy: -152.758 Base-Backbone interact. energy: 1.393 local terms energy: -162.675374 where: bonds (distance) C4'-P energy: -38.527 bonds (distance) P-C4' energy: -14.638 flat angles C4'-P-C4' energy: -36.324 flat angles P-C4'-P energy: -29.998 tors. eta vs tors. theta energy: -43.188 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 271 Temperature: 1.100000 Total energy: -551.030315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.030315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.030315 (E_RNA) where: Base-Base interactions energy: -391.314 where: short stacking energy: -149.010 Base-Backbone interact. energy: 1.253 local terms energy: -160.969223 where: bonds (distance) C4'-P energy: -37.682 bonds (distance) P-C4' energy: -14.076 flat angles C4'-P-C4' energy: -35.762 flat angles P-C4'-P energy: -27.625 tors. eta vs tors. theta energy: -45.824 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 271 Temperature: 1.150000 Total energy: -545.795782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.795782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.795782 (E_RNA) where: Base-Base interactions energy: -393.459 where: short stacking energy: -154.071 Base-Backbone interact. energy: 1.415 local terms energy: -153.751214 where: bonds (distance) C4'-P energy: -36.635 bonds (distance) P-C4' energy: -14.473 flat angles C4'-P-C4' energy: -34.655 flat angles P-C4'-P energy: -26.118 tors. eta vs tors. theta energy: -41.870 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 271 Temperature: 1.200000 Total energy: -549.347082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.347082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.347082 (E_RNA) where: Base-Base interactions energy: -389.389 where: short stacking energy: -154.407 Base-Backbone interact. energy: 1.450 local terms energy: -161.407597 where: bonds (distance) C4'-P energy: -38.643 bonds (distance) P-C4' energy: -11.785 flat angles C4'-P-C4' energy: -36.042 flat angles P-C4'-P energy: -29.433 tors. eta vs tors. theta energy: -45.505 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. 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: -546.203058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.203058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.203058 (E_RNA) where: Base-Base interactions energy: -387.523 where: short stacking energy: -151.476 Base-Backbone interact. energy: 1.438 local terms energy: -160.118052 where: bonds (distance) C4'-P energy: -37.721 bonds (distance) P-C4' energy: -14.085 flat angles C4'-P-C4' energy: -36.395 flat angles P-C4'-P energy: -29.112 tors. eta vs tors. theta energy: -42.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 271 Temperature: 1.300000 Total energy: -538.106554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.106554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.106554 (E_RNA) where: Base-Base interactions energy: -381.887 where: short stacking energy: -146.041 Base-Backbone interact. energy: 1.453 local terms energy: -157.672509 where: bonds (distance) C4'-P energy: -38.924 bonds (distance) P-C4' energy: -13.982 flat angles C4'-P-C4' energy: -36.198 flat angles P-C4'-P energy: -28.585 tors. eta vs tors. theta energy: -39.983 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 271 Temperature: 1.350000 Total energy: -543.019607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.019607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.019607 (E_RNA) where: Base-Base interactions energy: -382.230 where: short stacking energy: -146.017 Base-Backbone interact. energy: 1.450 local terms energy: -162.239560 where: bonds (distance) C4'-P energy: -38.775 bonds (distance) P-C4' energy: -13.663 flat angles C4'-P-C4' energy: -34.911 flat angles P-C4'-P energy: -29.423 tors. eta vs tors. theta energy: -45.467 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 272 Temperature: 0.900000 Total energy: -554.962770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.962770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.962770 (E_RNA) where: Base-Base interactions energy: -393.841 where: short stacking energy: -153.602 Base-Backbone interact. energy: 1.457 local terms energy: -162.578915 where: bonds (distance) C4'-P energy: -39.227 bonds (distance) P-C4' energy: -15.653 flat angles C4'-P-C4' energy: -35.388 flat angles P-C4'-P energy: -27.860 tors. eta vs tors. theta energy: -44.450 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 272 Temperature: 0.950000 Total energy: -552.829720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.829720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.829720 (E_RNA) where: Base-Base interactions energy: -394.686 where: short stacking energy: -155.900 Base-Backbone interact. energy: 1.409 local terms energy: -159.553130 where: bonds (distance) C4'-P energy: -39.074 bonds (distance) P-C4' energy: -14.114 flat angles C4'-P-C4' energy: -36.813 flat angles P-C4'-P energy: -26.251 tors. eta vs tors. theta energy: -43.301 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 272 Temperature: 1.000000 Total energy: -556.584310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.584310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.584310 (E_RNA) where: Base-Base interactions energy: -398.484 where: short stacking energy: -144.900 Base-Backbone interact. energy: 1.411 local terms energy: -159.510956 where: bonds (distance) C4'-P energy: -39.591 bonds (distance) P-C4' energy: -15.417 flat angles C4'-P-C4' energy: -36.431 flat angles P-C4'-P energy: -27.386 tors. eta vs tors. theta energy: -40.685 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 272 Temperature: 1.050000 Total energy: -550.560159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.560159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.560159 (E_RNA) where: Base-Base interactions energy: -391.905 where: short stacking energy: -149.861 Base-Backbone interact. energy: 1.438 local terms energy: -160.093476 where: bonds (distance) C4'-P energy: -39.876 bonds (distance) P-C4' energy: -15.184 flat angles C4'-P-C4' energy: -35.387 flat angles P-C4'-P energy: -27.508 tors. eta vs tors. theta energy: -42.137 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 272 Temperature: 1.100000 Total energy: -549.042551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.042551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.042551 (E_RNA) where: Base-Base interactions energy: -392.399 where: short stacking energy: -147.260 Base-Backbone interact. energy: 1.590 local terms energy: -158.234327 where: bonds (distance) C4'-P energy: -38.163 bonds (distance) P-C4' energy: -15.427 flat angles C4'-P-C4' energy: -36.130 flat angles P-C4'-P energy: -27.020 tors. eta vs tors. theta energy: -41.494 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 272 Temperature: 1.150000 Total energy: -540.973220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.973220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.973220 (E_RNA) where: Base-Base interactions energy: -385.158 where: short stacking energy: -141.487 Base-Backbone interact. energy: 0.986 local terms energy: -156.800332 where: bonds (distance) C4'-P energy: -39.359 bonds (distance) P-C4' energy: -15.421 flat angles C4'-P-C4' energy: -35.336 flat angles P-C4'-P energy: -28.804 tors. eta vs tors. theta energy: -37.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 272 Temperature: 1.200000 Total energy: -542.515614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.515614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.515614 (E_RNA) where: Base-Base interactions energy: -388.256 where: short stacking energy: -149.537 Base-Backbone interact. energy: 1.422 local terms energy: -155.681293 where: bonds (distance) C4'-P energy: -39.984 bonds (distance) P-C4' energy: -13.377 flat angles C4'-P-C4' energy: -33.405 flat angles P-C4'-P energy: -25.526 tors. eta vs tors. theta energy: -43.389 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 272 Temperature: 1.250000 Total energy: -543.880372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.880372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.880372 (E_RNA) where: Base-Base interactions energy: -395.254 where: short stacking energy: -151.893 Base-Backbone interact. energy: 1.437 local terms energy: -150.063016 where: bonds (distance) C4'-P energy: -35.248 bonds (distance) P-C4' energy: -11.779 flat angles C4'-P-C4' energy: -35.442 flat angles P-C4'-P energy: -29.011 tors. eta vs tors. theta energy: -38.584 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 272 Temperature: 1.300000 Total energy: -543.476653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.476653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.476653 (E_RNA) where: Base-Base interactions energy: -387.228 where: short stacking energy: -143.495 Base-Backbone interact. energy: 2.397 local terms energy: -158.645018 where: bonds (distance) C4'-P energy: -39.305 bonds (distance) P-C4' energy: -15.131 flat angles C4'-P-C4' energy: -35.513 flat angles P-C4'-P energy: -26.828 tors. eta vs tors. theta energy: -41.867 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 272 Temperature: 1.350000 Total energy: -533.272388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.272388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.272388 (E_RNA) where: Base-Base interactions energy: -380.022 where: short stacking energy: -144.962 Base-Backbone interact. energy: 0.324 local terms energy: -153.574787 where: bonds (distance) C4'-P energy: -39.165 bonds (distance) P-C4' energy: -12.328 flat angles C4'-P-C4' energy: -33.513 flat angles P-C4'-P energy: -28.485 tors. eta vs tors. theta energy: -40.085 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 273 Temperature: 0.900000 Total energy: -553.096612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.096612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.096612 (E_RNA) where: Base-Base interactions energy: -394.771 where: short stacking energy: -152.076 Base-Backbone interact. energy: 1.454 local terms energy: -159.780035 where: bonds (distance) C4'-P energy: -38.560 bonds (distance) P-C4' energy: -15.417 flat angles C4'-P-C4' energy: -36.438 flat angles P-C4'-P energy: -26.934 tors. eta vs tors. theta energy: -42.431 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 273 Temperature: 0.950000 Total energy: -548.105748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.105748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.105748 (E_RNA) where: Base-Base interactions energy: -394.917 where: short stacking energy: -140.607 Base-Backbone interact. energy: 1.378 local terms energy: -154.567042 where: bonds (distance) C4'-P energy: -38.271 bonds (distance) P-C4' energy: -14.706 flat angles C4'-P-C4' energy: -35.756 flat angles P-C4'-P energy: -26.621 tors. eta vs tors. theta energy: -39.213 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 273 Temperature: 1.000000 Total energy: -553.669851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.669851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.669851 (E_RNA) where: Base-Base interactions energy: -391.674 where: short stacking energy: -155.076 Base-Backbone interact. energy: 1.409 local terms energy: -163.404615 where: bonds (distance) C4'-P energy: -38.866 bonds (distance) P-C4' energy: -14.955 flat angles C4'-P-C4' energy: -36.135 flat angles P-C4'-P energy: -29.789 tors. eta vs tors. theta energy: -43.659 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 273 Temperature: 1.050000 Total energy: -549.625014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.625014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.625014 (E_RNA) where: Base-Base interactions energy: -392.993 where: short stacking energy: -149.142 Base-Backbone interact. energy: 0.506 local terms energy: -157.137888 where: bonds (distance) C4'-P energy: -39.893 bonds (distance) P-C4' energy: -13.660 flat angles C4'-P-C4' energy: -34.802 flat angles P-C4'-P energy: -28.331 tors. eta vs tors. theta energy: -40.453 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 273 Temperature: 1.100000 Total energy: -546.671948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.671948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.671948 (E_RNA) where: Base-Base interactions energy: -393.331 where: short stacking energy: -150.496 Base-Backbone interact. energy: 1.396 local terms energy: -154.736365 where: bonds (distance) C4'-P energy: -37.591 bonds (distance) P-C4' energy: -14.669 flat angles C4'-P-C4' energy: -33.513 flat angles P-C4'-P energy: -26.425 tors. eta vs tors. theta energy: -42.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 273 Temperature: 1.150000 Total energy: -550.502366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.502366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.502366 (E_RNA) where: Base-Base interactions energy: -391.512 where: short stacking energy: -152.719 Base-Backbone interact. energy: 1.771 local terms energy: -160.760868 where: bonds (distance) C4'-P energy: -39.227 bonds (distance) P-C4' energy: -13.370 flat angles C4'-P-C4' energy: -35.718 flat angles P-C4'-P energy: -29.896 tors. eta vs tors. theta energy: -42.548 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 273 Temperature: 1.200000 Total energy: -547.561700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.561700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.561700 (E_RNA) where: Base-Base interactions energy: -390.884 where: short stacking energy: -152.826 Base-Backbone interact. energy: 3.798 local terms energy: -160.476163 where: bonds (distance) C4'-P energy: -37.219 bonds (distance) P-C4' energy: -15.417 flat angles C4'-P-C4' energy: -36.323 flat angles P-C4'-P energy: -28.670 tors. eta vs tors. theta energy: -42.847 Dist. restrs. and SS energy: 0.000 (S_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: 273 Temperature: 1.250000 Total energy: -537.369383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.369383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.369383 (E_RNA) where: Base-Base interactions energy: -383.736 where: short stacking energy: -142.936 Base-Backbone interact. energy: 1.671 local terms energy: -155.304378 where: bonds (distance) C4'-P energy: -39.645 bonds (distance) P-C4' energy: -15.156 flat angles C4'-P-C4' energy: -34.210 flat angles P-C4'-P energy: -27.825 tors. eta vs tors. theta energy: -38.469 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 273 Temperature: 1.300000 Total energy: -546.149854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.149854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.149854 (E_RNA) where: Base-Base interactions energy: -390.190 where: short stacking energy: -152.334 Base-Backbone interact. energy: 1.441 local terms energy: -157.401795 where: bonds (distance) C4'-P energy: -38.987 bonds (distance) P-C4' energy: -15.188 flat angles C4'-P-C4' energy: -35.177 flat angles P-C4'-P energy: -24.037 tors. eta vs tors. theta energy: -44.013 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 273 Temperature: 1.350000 Total energy: -547.954938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.954938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.954938 (E_RNA) where: Base-Base interactions energy: -390.445 where: short stacking energy: -153.542 Base-Backbone interact. energy: 0.109 local terms energy: -157.618829 where: bonds (distance) C4'-P energy: -38.270 bonds (distance) P-C4' energy: -13.399 flat angles C4'-P-C4' energy: -35.436 flat angles P-C4'-P energy: -27.900 tors. eta vs tors. theta energy: -42.613 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 274 Temperature: 0.900000 Total energy: -545.453831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.453831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.453831 (E_RNA) where: Base-Base interactions energy: -392.335 where: short stacking energy: -143.524 Base-Backbone interact. energy: 1.454 local terms energy: -154.573291 where: bonds (distance) C4'-P energy: -39.227 bonds (distance) P-C4' energy: -15.191 flat angles C4'-P-C4' energy: -34.778 flat angles P-C4'-P energy: -26.450 tors. eta vs tors. theta energy: -38.927 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 274 Temperature: 0.950000 Total energy: -559.839371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.839371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.839371 (E_RNA) where: Base-Base interactions energy: -396.272 where: short stacking energy: -158.439 Base-Backbone interact. energy: 1.436 local terms energy: -165.003376 where: bonds (distance) C4'-P energy: -38.250 bonds (distance) P-C4' energy: -14.930 flat angles C4'-P-C4' energy: -36.591 flat angles P-C4'-P energy: -29.140 tors. eta vs tors. theta energy: -46.092 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 274 Temperature: 1.000000 Total energy: -554.295584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.295584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.295584 (E_RNA) where: Base-Base interactions energy: -395.778 where: short stacking energy: -150.166 Base-Backbone interact. energy: 1.307 local terms energy: -159.824430 where: bonds (distance) C4'-P energy: -38.808 bonds (distance) P-C4' energy: -15.414 flat angles C4'-P-C4' energy: -34.567 flat angles P-C4'-P energy: -29.038 tors. eta vs tors. theta energy: -41.997 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 274 Temperature: 1.050000 Total energy: -544.872779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.872779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.872779 (E_RNA) where: Base-Base interactions energy: -384.815 where: short stacking energy: -146.834 Base-Backbone interact. energy: 1.434 local terms energy: -161.492174 where: bonds (distance) C4'-P energy: -39.591 bonds (distance) P-C4' energy: -15.181 flat angles C4'-P-C4' energy: -35.916 flat angles P-C4'-P energy: -28.268 tors. eta vs tors. theta energy: -42.537 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 274 Temperature: 1.100000 Total energy: -551.392123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.392123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.392123 (E_RNA) where: Base-Base interactions energy: -394.949 where: short stacking energy: -151.571 Base-Backbone interact. energy: 1.494 local terms energy: -157.937147 where: bonds (distance) C4'-P energy: -38.812 bonds (distance) P-C4' energy: -15.195 flat angles C4'-P-C4' energy: -35.721 flat angles P-C4'-P energy: -28.194 tors. eta vs tors. theta energy: -40.015 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 274 Temperature: 1.150000 Total energy: -547.066941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.066941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.066941 (E_RNA) where: Base-Base interactions energy: -392.689 where: short stacking energy: -143.790 Base-Backbone interact. energy: 1.329 local terms energy: -155.707816 where: bonds (distance) C4'-P energy: -38.100 bonds (distance) P-C4' energy: -11.641 flat angles C4'-P-C4' energy: -35.961 flat angles P-C4'-P energy: -28.522 tors. eta vs tors. theta energy: -41.483 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 274 Temperature: 1.200000 Total energy: -542.237473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.237473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.237473 (E_RNA) where: Base-Base interactions energy: -386.907 where: short stacking energy: -147.670 Base-Backbone interact. energy: 1.449 local terms energy: -156.779539 where: bonds (distance) C4'-P energy: -39.359 bonds (distance) P-C4' energy: -13.884 flat angles C4'-P-C4' energy: -35.056 flat angles P-C4'-P energy: -27.943 tors. eta vs tors. theta energy: -40.538 Dist. restrs. and SS energy: 0.000 (S_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: 274 Temperature: 1.250000 Total energy: -538.615902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.615902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.615902 (E_RNA) where: Base-Base interactions energy: -390.879 where: short stacking energy: -143.736 Base-Backbone interact. energy: 2.046 local terms energy: -149.782559 where: bonds (distance) C4'-P energy: -37.923 bonds (distance) P-C4' energy: -14.617 flat angles C4'-P-C4' energy: -29.748 flat angles P-C4'-P energy: -28.619 tors. eta vs tors. theta energy: -38.876 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 274 Temperature: 1.300000 Total energy: -534.024783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.024783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.024783 (E_RNA) where: Base-Base interactions energy: -386.649 where: short stacking energy: -144.388 Base-Backbone interact. energy: 1.410 local terms energy: -148.785431 where: bonds (distance) C4'-P energy: -37.815 bonds (distance) P-C4' energy: -15.650 flat angles C4'-P-C4' energy: -34.671 flat angles P-C4'-P energy: -23.059 tors. eta vs tors. theta energy: -37.591 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 274 Temperature: 1.350000 Total energy: -537.113816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.113816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.113816 (E_RNA) where: Base-Base interactions energy: -383.743 where: short stacking energy: -138.348 Base-Backbone interact. energy: 1.439 local terms energy: -154.810432 where: bonds (distance) C4'-P energy: -38.863 bonds (distance) P-C4' energy: -15.421 flat angles C4'-P-C4' energy: -36.180 flat angles P-C4'-P energy: -26.644 tors. eta vs tors. theta energy: -37.703 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 275 Temperature: 0.900000 Total energy: -551.312183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.312183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.312183 (E_RNA) where: Base-Base interactions energy: -393.522 where: short stacking energy: -151.129 Base-Backbone interact. energy: 1.370 local terms energy: -159.160188 where: bonds (distance) C4'-P energy: -38.519 bonds (distance) P-C4' energy: -15.163 flat angles C4'-P-C4' energy: -35.309 flat angles P-C4'-P energy: -27.910 tors. eta vs tors. theta energy: -42.260 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 275 Temperature: 0.950000 Total energy: -561.899703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.899703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.899703 (E_RNA) where: Base-Base interactions energy: -400.430 where: short stacking energy: -156.979 Base-Backbone interact. energy: 1.456 local terms energy: -162.926504 where: bonds (distance) C4'-P energy: -39.405 bonds (distance) P-C4' energy: -15.163 flat angles C4'-P-C4' energy: -34.842 flat angles P-C4'-P energy: -29.551 tors. eta vs tors. theta energy: -43.965 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 275 Temperature: 1.000000 Total energy: -559.181355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.181355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.181355 (E_RNA) where: Base-Base interactions energy: -397.467 where: short stacking energy: -152.395 Base-Backbone interact. energy: 1.328 local terms energy: -163.042508 where: bonds (distance) C4'-P energy: -39.475 bonds (distance) P-C4' energy: -14.868 flat angles C4'-P-C4' energy: -35.721 flat angles P-C4'-P energy: -28.660 tors. eta vs tors. theta energy: -44.319 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 275 Temperature: 1.050000 Total energy: -556.068673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.068673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.068673 (E_RNA) where: Base-Base interactions energy: -396.198 where: short stacking energy: -151.695 Base-Backbone interact. energy: 1.436 local terms energy: -161.306731 where: bonds (distance) C4'-P energy: -39.111 bonds (distance) P-C4' energy: -14.730 flat angles C4'-P-C4' energy: -35.910 flat angles P-C4'-P energy: -28.992 tors. eta vs tors. theta energy: -42.563 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 275 Temperature: 1.100000 Total energy: -545.939713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.939713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.939713 (E_RNA) where: Base-Base interactions energy: -388.919 where: short stacking energy: -144.554 Base-Backbone interact. energy: 1.078 local terms energy: -158.098390 where: bonds (distance) C4'-P energy: -39.752 bonds (distance) P-C4' energy: -14.737 flat angles C4'-P-C4' energy: -35.163 flat angles P-C4'-P energy: -26.976 tors. eta vs tors. theta energy: -41.470 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 275 Temperature: 1.150000 Total energy: -556.084612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.084612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.084612 (E_RNA) where: Base-Base interactions energy: -401.628 where: short stacking energy: -152.387 Base-Backbone interact. energy: 1.268 local terms energy: -155.724957 where: bonds (distance) C4'-P energy: -38.779 bonds (distance) P-C4' energy: -14.868 flat angles C4'-P-C4' energy: -33.253 flat angles P-C4'-P energy: -26.971 tors. eta vs tors. theta energy: -41.854 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 275 Temperature: 1.200000 Total energy: -554.818427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.818427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.818427 (E_RNA) where: Base-Base interactions energy: -395.355 where: short stacking energy: -154.997 Base-Backbone interact. energy: 1.279 local terms energy: -160.742207 where: bonds (distance) C4'-P energy: -38.933 bonds (distance) P-C4' energy: -14.963 flat angles C4'-P-C4' energy: -36.569 flat angles P-C4'-P energy: -27.544 tors. eta vs tors. theta energy: -42.733 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 275 Temperature: 1.250000 Total energy: -555.624174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.624174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.624174 (E_RNA) where: Base-Base interactions energy: -398.693 where: short stacking energy: -145.919 Base-Backbone interact. energy: 0.921 local terms energy: -157.852681 where: bonds (distance) C4'-P energy: -39.483 bonds (distance) P-C4' energy: -12.979 flat angles C4'-P-C4' energy: -34.621 flat angles P-C4'-P energy: -27.055 tors. eta vs tors. theta energy: -43.714 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 275 Temperature: 1.300000 Total energy: -548.770727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.770727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.770727 (E_RNA) where: Base-Base interactions energy: -391.743 where: short stacking energy: -152.505 Base-Backbone interact. energy: 1.154 local terms energy: -158.182054 where: bonds (distance) C4'-P energy: -39.281 bonds (distance) P-C4' energy: -12.056 flat angles C4'-P-C4' energy: -35.885 flat angles P-C4'-P energy: -27.013 tors. eta vs tors. theta energy: -43.947 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 275 Temperature: 1.350000 Total energy: -543.875173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.875173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.875173 (E_RNA) where: Base-Base interactions energy: -389.811 where: short stacking energy: -141.760 Base-Backbone interact. energy: 1.430 local terms energy: -155.494173 where: bonds (distance) C4'-P energy: -39.040 bonds (distance) P-C4' energy: -13.363 flat angles C4'-P-C4' energy: -36.868 flat angles P-C4'-P energy: -26.199 tors. eta vs tors. theta energy: -40.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 276 Temperature: 0.900000 Total energy: -554.263614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.263614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.263614 (E_RNA) where: Base-Base interactions energy: -395.535 where: short stacking energy: -155.777 Base-Backbone interact. energy: 1.455 local terms energy: -160.183954 where: bonds (distance) C4'-P energy: -39.119 bonds (distance) P-C4' energy: -14.377 flat angles C4'-P-C4' energy: -34.944 flat angles P-C4'-P energy: -27.245 tors. eta vs tors. theta energy: -44.498 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 276 Temperature: 0.950000 Total energy: -559.380407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.380407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.380407 (E_RNA) where: Base-Base interactions energy: -397.996 where: short stacking energy: -153.646 Base-Backbone interact. energy: 1.450 local terms energy: -162.834420 where: bonds (distance) C4'-P energy: -39.040 bonds (distance) P-C4' energy: -14.734 flat angles C4'-P-C4' energy: -36.005 flat angles P-C4'-P energy: -29.391 tors. eta vs tors. theta energy: -43.665 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 276 Temperature: 1.000000 Total energy: -547.832890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.832890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.832890 (E_RNA) where: Base-Base interactions energy: -391.561 where: short stacking energy: -149.994 Base-Backbone interact. energy: 1.435 local terms energy: -157.706263 where: bonds (distance) C4'-P energy: -38.010 bonds (distance) P-C4' energy: -14.967 flat angles C4'-P-C4' energy: -35.765 flat angles P-C4'-P energy: -27.896 tors. eta vs tors. theta energy: -41.069 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 276 Temperature: 1.050000 Total energy: -558.803191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.803191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.803191 (E_RNA) where: Base-Base interactions energy: -400.802 where: short stacking energy: -155.452 Base-Backbone interact. energy: 1.716 local terms energy: -159.717133 where: bonds (distance) C4'-P energy: -38.262 bonds (distance) P-C4' energy: -14.480 flat angles C4'-P-C4' energy: -35.374 flat angles P-C4'-P energy: -29.011 tors. eta vs tors. theta energy: -42.590 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 276 Temperature: 1.100000 Total energy: -552.838856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.838856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.838856 (E_RNA) where: Base-Base interactions energy: -392.623 where: short stacking energy: -154.515 Base-Backbone interact. energy: 1.384 local terms energy: -161.600377 where: bonds (distance) C4'-P energy: -40.001 bonds (distance) P-C4' energy: -14.963 flat angles C4'-P-C4' energy: -35.089 flat angles P-C4'-P energy: -27.319 tors. eta vs tors. theta energy: -44.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 276 Temperature: 1.150000 Total energy: -551.346410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.346410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.346410 (E_RNA) where: Base-Base interactions energy: -390.720 where: short stacking energy: -153.963 Base-Backbone interact. energy: 1.384 local terms energy: -162.010026 where: bonds (distance) C4'-P energy: -37.956 bonds (distance) P-C4' energy: -13.427 flat angles C4'-P-C4' energy: -35.922 flat angles P-C4'-P energy: -30.171 tors. eta vs tors. theta energy: -44.535 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 276 Temperature: 1.200000 Total energy: -547.331546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.331546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.331546 (E_RNA) where: Base-Base interactions energy: -394.106 where: short stacking energy: -144.650 Base-Backbone interact. energy: 1.266 local terms energy: -154.492484 where: bonds (distance) C4'-P energy: -38.597 bonds (distance) P-C4' energy: -14.902 flat angles C4'-P-C4' energy: -32.364 flat angles P-C4'-P energy: -27.403 tors. eta vs tors. theta energy: -41.226 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 276 Temperature: 1.250000 Total energy: -547.012761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.012761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.012761 (E_RNA) where: Base-Base interactions energy: -390.067 where: short stacking energy: -149.190 Base-Backbone interact. energy: 1.489 local terms energy: -158.435644 where: bonds (distance) C4'-P energy: -37.973 bonds (distance) P-C4' energy: -15.417 flat angles C4'-P-C4' energy: -34.136 flat angles P-C4'-P energy: -27.072 tors. eta vs tors. theta energy: -43.838 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 276 Temperature: 1.300000 Total energy: -540.647006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.647006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.647006 (E_RNA) where: Base-Base interactions energy: -383.004 where: short stacking energy: -148.205 Base-Backbone interact. energy: 1.429 local terms energy: -159.072036 where: bonds (distance) C4'-P energy: -39.467 bonds (distance) P-C4' energy: -13.628 flat angles C4'-P-C4' energy: -33.591 flat angles P-C4'-P energy: -29.436 tors. eta vs tors. theta energy: -42.950 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 276 Temperature: 1.350000 Total energy: -543.246301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.246301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.246301 (E_RNA) where: Base-Base interactions energy: -388.562 where: short stacking energy: -152.480 Base-Backbone interact. energy: 1.379 local terms energy: -156.063902 where: bonds (distance) C4'-P energy: -35.367 bonds (distance) P-C4' energy: -14.963 flat angles C4'-P-C4' energy: -36.624 flat angles P-C4'-P energy: -27.197 tors. eta vs tors. theta energy: -41.913 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 277 Temperature: 0.900000 Total energy: -561.395166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.395166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.395166 (E_RNA) where: Base-Base interactions energy: -402.364 where: short stacking energy: -149.161 Base-Backbone interact. energy: 0.885 local terms energy: -159.915922 where: bonds (distance) C4'-P energy: -38.080 bonds (distance) P-C4' energy: -15.421 flat angles C4'-P-C4' energy: -35.887 flat angles P-C4'-P energy: -27.945 tors. eta vs tors. theta energy: -42.583 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 277 Temperature: 0.950000 Total energy: -560.190871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.190871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.190871 (E_RNA) where: Base-Base interactions energy: -400.946 where: short stacking energy: -153.226 Base-Backbone interact. energy: 2.269 local terms energy: -161.514793 where: bonds (distance) C4'-P energy: -39.057 bonds (distance) P-C4' energy: -15.184 flat angles C4'-P-C4' energy: -35.168 flat angles P-C4'-P energy: -29.875 tors. eta vs tors. theta energy: -42.230 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 277 Temperature: 1.000000 Total energy: -566.885655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.885655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.885655 (E_RNA) where: Base-Base interactions energy: -409.302 where: short stacking energy: -149.912 Base-Backbone interact. energy: 1.977 local terms energy: -159.560474 where: bonds (distance) C4'-P energy: -39.760 bonds (distance) P-C4' energy: -15.131 flat angles C4'-P-C4' energy: -35.945 flat angles P-C4'-P energy: -26.113 tors. eta vs tors. theta energy: -42.610 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 277 Temperature: 1.050000 Total energy: -557.054743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.054743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.054743 (E_RNA) where: Base-Base interactions energy: -397.811 where: short stacking energy: -151.971 Base-Backbone interact. energy: 1.452 local terms energy: -160.695954 where: bonds (distance) C4'-P energy: -38.428 bonds (distance) P-C4' energy: -14.967 flat angles C4'-P-C4' energy: -34.816 flat angles P-C4'-P energy: -29.108 tors. eta vs tors. theta energy: -43.378 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 277 Temperature: 1.100000 Total energy: -554.028459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.028459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.028459 (E_RNA) where: Base-Base interactions energy: -395.141 where: short stacking energy: -154.943 Base-Backbone interact. energy: 1.455 local terms energy: -160.342637 where: bonds (distance) C4'-P energy: -39.459 bonds (distance) P-C4' energy: -15.417 flat angles C4'-P-C4' energy: -36.485 flat angles P-C4'-P energy: -26.944 tors. eta vs tors. theta energy: -42.037 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 277 Temperature: 1.150000 Total energy: -545.170542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.170542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.170542 (E_RNA) where: Base-Base interactions energy: -389.867 where: short stacking energy: -154.119 Base-Backbone interact. energy: 1.320 local terms energy: -156.623545 where: bonds (distance) C4'-P energy: -36.055 bonds (distance) P-C4' energy: -15.396 flat angles C4'-P-C4' energy: -35.060 flat angles P-C4'-P energy: -26.949 tors. eta vs tors. theta energy: -43.163 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 277 Temperature: 1.200000 Total energy: -546.846975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.846975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.846975 (E_RNA) where: Base-Base interactions energy: -391.403 where: short stacking energy: -146.086 Base-Backbone interact. energy: 3.090 local terms energy: -158.533308 where: bonds (distance) C4'-P energy: -38.659 bonds (distance) P-C4' energy: -15.131 flat angles C4'-P-C4' energy: -36.132 flat angles P-C4'-P energy: -27.357 tors. eta vs tors. theta energy: -41.254 Dist. restrs. and SS energy: 0.000 (S_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: 277 Temperature: 1.250000 Total energy: -545.306550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.306550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.306550 (E_RNA) where: Base-Base interactions energy: -397.602 where: short stacking energy: -140.510 Base-Backbone interact. energy: 1.260 local terms energy: -148.964975 where: bonds (distance) C4'-P energy: -36.908 bonds (distance) P-C4' energy: -11.927 flat angles C4'-P-C4' energy: -35.828 flat angles P-C4'-P energy: -26.425 tors. eta vs tors. theta energy: -37.877 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 277 Temperature: 1.300000 Total energy: -548.180722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.180722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.180722 (E_RNA) where: Base-Base interactions energy: -390.358 where: short stacking energy: -152.291 Base-Backbone interact. energy: 1.163 local terms energy: -158.986084 where: bonds (distance) C4'-P energy: -39.707 bonds (distance) P-C4' energy: -14.741 flat angles C4'-P-C4' energy: -34.678 flat angles P-C4'-P energy: -26.481 tors. eta vs tors. theta energy: -43.380 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 277 Temperature: 1.350000 Total energy: -543.440132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.440132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.440132 (E_RNA) where: Base-Base interactions energy: -392.767 where: short stacking energy: -143.389 Base-Backbone interact. energy: 1.438 local terms energy: -152.110810 where: bonds (distance) C4'-P energy: -36.520 bonds (distance) P-C4' energy: -14.346 flat angles C4'-P-C4' energy: -33.223 flat angles P-C4'-P energy: -27.366 tors. eta vs tors. theta energy: -40.655 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 278 Temperature: 0.900000 Total energy: -557.960017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.960017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.960017 (E_RNA) where: Base-Base interactions energy: -394.722 where: short stacking energy: -154.869 Base-Backbone interact. energy: 1.456 local terms energy: -164.693919 where: bonds (distance) C4'-P energy: -39.459 bonds (distance) P-C4' energy: -15.653 flat angles C4'-P-C4' energy: -36.368 flat angles P-C4'-P energy: -28.719 tors. eta vs tors. theta energy: -44.495 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 278 Temperature: 0.950000 Total energy: -558.889761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.889761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.889761 (E_RNA) where: Base-Base interactions energy: -397.710 where: short stacking energy: -155.034 Base-Backbone interact. energy: 1.453 local terms energy: -162.632977 where: bonds (distance) C4'-P energy: -39.521 bonds (distance) P-C4' energy: -15.417 flat angles C4'-P-C4' energy: -35.996 flat angles P-C4'-P energy: -27.231 tors. eta vs tors. theta energy: -44.467 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 278 Temperature: 1.000000 Total energy: -556.772963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.772963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.772963 (E_RNA) where: Base-Base interactions energy: -397.937 where: short stacking energy: -154.460 Base-Backbone interact. energy: 1.016 local terms energy: -159.851524 where: bonds (distance) C4'-P energy: -39.753 bonds (distance) P-C4' energy: -15.650 flat angles C4'-P-C4' energy: -33.682 flat angles P-C4'-P energy: -28.379 tors. eta vs tors. theta energy: -42.388 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 278 Temperature: 1.050000 Total energy: -561.957415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.957415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.957415 (E_RNA) where: Base-Base interactions energy: -407.372 where: short stacking energy: -148.774 Base-Backbone interact. energy: 1.352 local terms energy: -155.937660 where: bonds (distance) C4'-P energy: -39.467 bonds (distance) P-C4' energy: -14.114 flat angles C4'-P-C4' energy: -32.146 flat angles P-C4'-P energy: -28.141 tors. eta vs tors. theta energy: -42.071 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 278 Temperature: 1.100000 Total energy: -554.081966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.081966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.081966 (E_RNA) where: Base-Base interactions energy: -393.027 where: short stacking energy: -155.554 Base-Backbone interact. energy: 1.308 local terms energy: -162.363337 where: bonds (distance) C4'-P energy: -39.475 bonds (distance) P-C4' energy: -15.188 flat angles C4'-P-C4' energy: -35.376 flat angles P-C4'-P energy: -28.117 tors. eta vs tors. theta energy: -44.208 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 278 Temperature: 1.150000 Total energy: -543.756740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.756740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.756740 (E_RNA) where: Base-Base interactions energy: -387.512 where: short stacking energy: -143.641 Base-Backbone interact. energy: 1.779 local terms energy: -158.023208 where: bonds (distance) C4'-P energy: -39.351 bonds (distance) P-C4' energy: -14.963 flat angles C4'-P-C4' energy: -34.334 flat angles P-C4'-P energy: -28.111 tors. eta vs tors. theta energy: -41.264 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 278 Temperature: 1.200000 Total energy: -547.562204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.562204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.562204 (E_RNA) where: Base-Base interactions energy: -395.293 where: short stacking energy: -135.390 Base-Backbone interact. energy: 1.397 local terms energy: -153.666394 where: bonds (distance) C4'-P energy: -38.465 bonds (distance) P-C4' energy: -13.461 flat angles C4'-P-C4' energy: -33.769 flat angles P-C4'-P energy: -28.648 tors. eta vs tors. theta energy: -39.324 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 278 Temperature: 1.250000 Total energy: -547.327542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.327542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.327542 (E_RNA) where: Base-Base interactions energy: -388.816 where: short stacking energy: -149.970 Base-Backbone interact. energy: 1.400 local terms energy: -159.911718 where: bonds (distance) C4'-P energy: -38.577 bonds (distance) P-C4' energy: -15.417 flat angles C4'-P-C4' energy: -34.402 flat angles P-C4'-P energy: -27.029 tors. eta vs tors. theta energy: -44.485 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 278 Temperature: 1.300000 Total energy: -543.185048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.185048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.185048 (E_RNA) where: Base-Base interactions energy: -388.839 where: short stacking energy: -150.944 Base-Backbone interact. energy: 1.369 local terms energy: -155.714189 where: bonds (distance) C4'-P energy: -34.440 bonds (distance) P-C4' energy: -15.653 flat angles C4'-P-C4' energy: -34.958 flat angles P-C4'-P energy: -29.684 tors. eta vs tors. theta energy: -40.979 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 278 Temperature: 1.350000 Total energy: -543.805293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.805293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.805293 (E_RNA) where: Base-Base interactions energy: -389.252 where: short stacking energy: -153.002 Base-Backbone interact. energy: 1.449 local terms energy: -156.001696 where: bonds (distance) C4'-P energy: -36.109 bonds (distance) P-C4' energy: -15.421 flat angles C4'-P-C4' energy: -32.927 flat angles P-C4'-P energy: -26.143 tors. eta vs tors. theta energy: -45.402 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 279 Temperature: 0.900000 Total energy: -558.106154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.106154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.106154 (E_RNA) where: Base-Base interactions energy: -394.309 where: short stacking energy: -155.222 Base-Backbone interact. energy: 1.450 local terms energy: -165.246704 where: bonds (distance) C4'-P energy: -39.103 bonds (distance) P-C4' energy: -13.603 flat angles C4'-P-C4' energy: -36.016 flat angles P-C4'-P energy: -30.199 tors. eta vs tors. theta energy: -46.326 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 279 Temperature: 0.950000 Total energy: -557.406368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.406368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.406368 (E_RNA) where: Base-Base interactions energy: -398.745 where: short stacking energy: -146.199 Base-Backbone interact. energy: 1.290 local terms energy: -159.951050 where: bonds (distance) C4'-P energy: -39.467 bonds (distance) P-C4' energy: -14.706 flat angles C4'-P-C4' energy: -36.204 flat angles P-C4'-P energy: -28.842 tors. eta vs tors. theta energy: -40.732 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 279 Temperature: 1.000000 Total energy: -555.984797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.984797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.984797 (E_RNA) where: Base-Base interactions energy: -395.138 where: short stacking energy: -155.185 Base-Backbone interact. energy: 1.453 local terms energy: -162.299754 where: bonds (distance) C4'-P energy: -39.653 bonds (distance) P-C4' energy: -14.480 flat angles C4'-P-C4' energy: -35.378 flat angles P-C4'-P energy: -29.046 tors. eta vs tors. theta energy: -43.744 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 279 Temperature: 1.050000 Total energy: -554.201957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.201957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.201957 (E_RNA) where: Base-Base interactions energy: -390.636 where: short stacking energy: -152.207 Base-Backbone interact. energy: 1.305 local terms energy: -164.870829 where: bonds (distance) C4'-P energy: -40.001 bonds (distance) P-C4' energy: -14.967 flat angles C4'-P-C4' energy: -36.251 flat angles P-C4'-P energy: -27.375 tors. eta vs tors. theta energy: -46.277 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 279 Temperature: 1.100000 Total energy: -557.440680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.440680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.440680 (E_RNA) where: Base-Base interactions energy: -395.304 where: short stacking energy: -155.051 Base-Backbone interact. energy: 1.454 local terms energy: -163.591203 where: bonds (distance) C4'-P energy: -39.760 bonds (distance) P-C4' energy: -15.142 flat angles C4'-P-C4' energy: -36.363 flat angles P-C4'-P energy: -26.863 tors. eta vs tors. theta energy: -45.463 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 279 Temperature: 1.150000 Total energy: -555.291221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.291221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.291221 (E_RNA) where: Base-Base interactions energy: -399.066 where: short stacking energy: -144.914 Base-Backbone interact. energy: 1.423 local terms energy: -157.648659 where: bonds (distance) C4'-P energy: -39.343 bonds (distance) P-C4' energy: -15.156 flat angles C4'-P-C4' energy: -34.916 flat angles P-C4'-P energy: -26.561 tors. eta vs tors. theta energy: -41.673 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 279 Temperature: 1.200000 Total energy: -550.452220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.452220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.452220 (E_RNA) where: Base-Base interactions energy: -391.542 where: short stacking energy: -150.741 Base-Backbone interact. energy: 1.012 local terms energy: -159.922540 where: bonds (distance) C4'-P energy: -39.281 bonds (distance) P-C4' energy: -14.967 flat angles C4'-P-C4' energy: -35.761 flat angles P-C4'-P energy: -26.789 tors. eta vs tors. theta energy: -43.125 Dist. restrs. and SS energy: 0.000 (S_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: 279 Temperature: 1.250000 Total energy: -540.762115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.762115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.762115 (E_RNA) where: Base-Base interactions energy: -383.375 where: short stacking energy: -147.095 Base-Backbone interact. energy: 1.443 local terms energy: -158.830374 where: bonds (distance) C4'-P energy: -38.258 bonds (distance) P-C4' energy: -14.730 flat angles C4'-P-C4' energy: -35.749 flat angles P-C4'-P energy: -28.447 tors. eta vs tors. theta energy: -41.647 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 279 Temperature: 1.300000 Total energy: -549.047864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.047864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.047864 (E_RNA) where: Base-Base interactions energy: -388.542 where: short stacking energy: -152.319 Base-Backbone interact. energy: 0.546 local terms energy: -161.051982 where: bonds (distance) C4'-P energy: -38.933 bonds (distance) P-C4' energy: -14.730 flat angles C4'-P-C4' energy: -34.946 flat angles P-C4'-P energy: -29.595 tors. eta vs tors. theta energy: -42.847 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 279 Temperature: 1.350000 Total energy: -545.799660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.799660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.799660 (E_RNA) where: Base-Base interactions energy: -388.977 where: short stacking energy: -144.525 Base-Backbone interact. energy: 1.447 local terms energy: -158.269413 where: bonds (distance) C4'-P energy: -39.574 bonds (distance) P-C4' energy: -15.653 flat angles C4'-P-C4' energy: -33.553 flat angles P-C4'-P energy: -28.279 tors. eta vs tors. theta energy: -41.209 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 280 Temperature: 0.900000 Total energy: -556.533902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.533902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.533902 (E_RNA) where: Base-Base interactions energy: -392.804 where: short stacking energy: -156.047 Base-Backbone interact. energy: 1.434 local terms energy: -165.163945 where: bonds (distance) C4'-P energy: -39.893 bonds (distance) P-C4' energy: -15.417 flat angles C4'-P-C4' energy: -34.162 flat angles P-C4'-P energy: -28.830 tors. eta vs tors. theta energy: -46.861 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 280 Temperature: 0.950000 Total energy: -559.496049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.496049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.496049 (E_RNA) where: Base-Base interactions energy: -396.159 where: short stacking energy: -156.746 Base-Backbone interact. energy: 0.606 local terms energy: -163.942856 where: bonds (distance) C4'-P energy: -39.777 bonds (distance) P-C4' energy: -15.135 flat angles C4'-P-C4' energy: -35.317 flat angles P-C4'-P energy: -29.086 tors. eta vs tors. theta energy: -44.628 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 280 Temperature: 1.000000 Total energy: -558.296255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.296255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.296255 (E_RNA) where: Base-Base interactions energy: -398.340 where: short stacking energy: -154.857 Base-Backbone interact. energy: 1.452 local terms energy: -161.407502 where: bonds (distance) C4'-P energy: -38.402 bonds (distance) P-C4' energy: -15.166 flat angles C4'-P-C4' energy: -36.170 flat angles P-C4'-P energy: -27.278 tors. eta vs tors. theta energy: -44.391 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 280 Temperature: 1.050000 Total energy: -557.236089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.236089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.236089 (E_RNA) where: Base-Base interactions energy: -398.801 where: short stacking energy: -152.318 Base-Backbone interact. energy: 1.449 local terms energy: -159.883345 where: bonds (distance) C4'-P energy: -38.916 bonds (distance) P-C4' energy: -13.951 flat angles C4'-P-C4' energy: -36.040 flat angles P-C4'-P energy: -27.717 tors. eta vs tors. theta energy: -43.260 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 280 Temperature: 1.100000 Total energy: -556.247716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.247716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.247716 (E_RNA) where: Base-Base interactions energy: -395.735 where: short stacking energy: -155.908 Base-Backbone interact. energy: 1.457 local terms energy: -161.970061 where: bonds (distance) C4'-P energy: -36.974 bonds (distance) P-C4' energy: -15.657 flat angles C4'-P-C4' energy: -36.448 flat angles P-C4'-P energy: -28.444 tors. eta vs tors. theta energy: -44.448 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 280 Temperature: 1.150000 Total energy: -551.260410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.260410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.260410 (E_RNA) where: Base-Base interactions energy: -392.548 where: short stacking energy: -154.819 Base-Backbone interact. energy: 1.444 local terms energy: -160.156699 where: bonds (distance) C4'-P energy: -35.605 bonds (distance) P-C4' energy: -15.156 flat angles C4'-P-C4' energy: -35.903 flat angles P-C4'-P energy: -28.816 tors. eta vs tors. theta energy: -44.678 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 280 Temperature: 1.200000 Total energy: -557.845612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.845612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.845612 (E_RNA) where: Base-Base interactions energy: -403.872 where: short stacking energy: -145.150 Base-Backbone interact. energy: 0.317 local terms energy: -154.290070 where: bonds (distance) C4'-P energy: -37.769 bonds (distance) P-C4' energy: -14.613 flat angles C4'-P-C4' energy: -34.123 flat angles P-C4'-P energy: -27.622 tors. eta vs tors. theta energy: -40.163 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 280 Temperature: 1.250000 Total energy: -547.838127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.838127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.838127 (E_RNA) where: Base-Base interactions energy: -393.012 where: short stacking energy: -149.217 Base-Backbone interact. energy: 1.454 local terms energy: -156.280318 where: bonds (distance) C4'-P energy: -38.279 bonds (distance) P-C4' energy: -13.170 flat angles C4'-P-C4' energy: -34.497 flat angles P-C4'-P energy: -27.682 tors. eta vs tors. theta energy: -42.654 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 280 Temperature: 1.300000 Total energy: -548.040035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.040035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.040035 (E_RNA) where: Base-Base interactions energy: -394.608 where: short stacking energy: -149.293 Base-Backbone interact. energy: 1.860 local terms energy: -155.292320 where: bonds (distance) C4'-P energy: -39.147 bonds (distance) P-C4' energy: -13.399 flat angles C4'-P-C4' energy: -31.772 flat angles P-C4'-P energy: -28.454 tors. eta vs tors. theta energy: -42.520 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 280 Temperature: 1.350000 Total energy: -543.376475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.376475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.376475 (E_RNA) where: Base-Base interactions energy: -386.108 where: short stacking energy: -149.028 Base-Backbone interact. energy: 1.453 local terms energy: -158.721774 where: bonds (distance) C4'-P energy: -39.139 bonds (distance) P-C4' energy: -12.102 flat angles C4'-P-C4' energy: -34.885 flat angles P-C4'-P energy: -28.579 tors. eta vs tors. theta energy: -44.017 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 281 Temperature: 0.900000 Total energy: -562.115892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.115892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.115892 (E_RNA) where: Base-Base interactions energy: -406.929 where: short stacking energy: -148.387 Base-Backbone interact. energy: 1.358 local terms energy: -156.545163 where: bonds (distance) C4'-P energy: -37.182 bonds (distance) P-C4' energy: -14.480 flat angles C4'-P-C4' energy: -35.651 flat angles P-C4'-P energy: -27.325 tors. eta vs tors. theta energy: -41.908 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 281 Temperature: 0.950000 Total energy: -557.915620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.915620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.915620 (E_RNA) where: Base-Base interactions energy: -399.944 where: short stacking energy: -153.744 Base-Backbone interact. energy: 1.401 local terms energy: -159.371977 where: bonds (distance) C4'-P energy: -37.831 bonds (distance) P-C4' energy: -14.089 flat angles C4'-P-C4' energy: -36.832 flat angles P-C4'-P energy: -26.637 tors. eta vs tors. theta energy: -43.982 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 281 Temperature: 1.000000 Total energy: -558.355950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.355950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.355950 (E_RNA) where: Base-Base interactions energy: -398.174 where: short stacking energy: -154.211 Base-Backbone interact. energy: 1.847 local terms energy: -162.028279 where: bonds (distance) C4'-P energy: -38.916 bonds (distance) P-C4' energy: -14.734 flat angles C4'-P-C4' energy: -36.446 flat angles P-C4'-P energy: -28.310 tors. eta vs tors. theta energy: -43.623 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 281 Temperature: 1.050000 Total energy: -553.663896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.663896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.663896 (E_RNA) where: Base-Base interactions energy: -391.110 where: short stacking energy: -154.763 Base-Backbone interact. energy: 1.216 local terms energy: -163.769564 where: bonds (distance) C4'-P energy: -39.023 bonds (distance) P-C4' energy: -14.948 flat angles C4'-P-C4' energy: -35.754 flat angles P-C4'-P energy: -28.585 tors. eta vs tors. theta energy: -45.460 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 281 Temperature: 1.100000 Total energy: -553.498951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.498951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.498951 (E_RNA) where: Base-Base interactions energy: -398.263 where: short stacking energy: -148.983 Base-Backbone interact. energy: 1.447 local terms energy: -156.683625 where: bonds (distance) C4'-P energy: -37.707 bonds (distance) P-C4' energy: -14.734 flat angles C4'-P-C4' energy: -33.961 flat angles P-C4'-P energy: -25.116 tors. eta vs tors. theta energy: -45.166 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 281 Temperature: 1.150000 Total energy: -552.395509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.395509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.395509 (E_RNA) where: Base-Base interactions energy: -391.889 where: short stacking energy: -150.751 Base-Backbone interact. energy: 1.454 local terms energy: -161.960821 where: bonds (distance) C4'-P energy: -38.100 bonds (distance) P-C4' energy: -14.963 flat angles C4'-P-C4' energy: -36.151 flat angles P-C4'-P energy: -29.819 tors. eta vs tors. theta energy: -42.927 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 281 Temperature: 1.200000 Total energy: -560.476846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.476846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.476846 (E_RNA) where: Base-Base interactions energy: -400.556 where: short stacking energy: -149.259 Base-Backbone interact. energy: 1.081 local terms energy: -161.001639 where: bonds (distance) C4'-P energy: -38.486 bonds (distance) P-C4' energy: -15.417 flat angles C4'-P-C4' energy: -36.077 flat angles P-C4'-P energy: -28.163 tors. eta vs tors. theta energy: -42.858 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 281 Temperature: 1.250000 Total energy: -547.538995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.538995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.538995 (E_RNA) where: Base-Base interactions energy: -389.539 where: short stacking energy: -152.221 Base-Backbone interact. energy: 2.088 local terms energy: -160.087682 where: bonds (distance) C4'-P energy: -39.475 bonds (distance) P-C4' energy: -13.399 flat angles C4'-P-C4' energy: -35.885 flat angles P-C4'-P energy: -26.913 tors. eta vs tors. theta energy: -44.416 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 281 Temperature: 1.300000 Total energy: -548.821724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.821724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.821724 (E_RNA) where: Base-Base interactions energy: -389.870 where: short stacking energy: -154.782 Base-Backbone interact. energy: 1.383 local terms energy: -160.334884 where: bonds (distance) C4'-P energy: -38.482 bonds (distance) P-C4' energy: -14.970 flat angles C4'-P-C4' energy: -35.462 flat angles P-C4'-P energy: -28.366 tors. eta vs tors. theta energy: -43.055 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 281 Temperature: 1.350000 Total energy: -546.101625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.101625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.101625 (E_RNA) where: Base-Base interactions energy: -385.464 where: short stacking energy: -149.962 Base-Backbone interact. energy: 1.370 local terms energy: -162.007158 where: bonds (distance) C4'-P energy: -39.992 bonds (distance) P-C4' energy: -14.967 flat angles C4'-P-C4' energy: -36.182 flat angles P-C4'-P energy: -29.112 tors. eta vs tors. theta energy: -41.754 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 282 Temperature: 0.900000 Total energy: -556.916999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.916999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.916999 (E_RNA) where: Base-Base interactions energy: -399.433 where: short stacking energy: -150.597 Base-Backbone interact. energy: 1.328 local terms energy: -158.812229 where: bonds (distance) C4'-P energy: -37.540 bonds (distance) P-C4' energy: -14.871 flat angles C4'-P-C4' energy: -36.164 flat angles P-C4'-P energy: -27.361 tors. eta vs tors. theta energy: -42.875 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 282 Temperature: 0.950000 Total energy: -564.374784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.374784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.374784 (E_RNA) where: Base-Base interactions energy: -401.804 where: short stacking energy: -149.772 Base-Backbone interact. energy: -0.240 local terms energy: -162.330602 where: bonds (distance) C4'-P energy: -38.552 bonds (distance) P-C4' energy: -15.160 flat angles C4'-P-C4' energy: -35.845 flat angles P-C4'-P energy: -30.159 tors. eta vs tors. theta energy: -42.615 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 282 Temperature: 1.000000 Total energy: -557.754407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.754407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.754407 (E_RNA) where: Base-Base interactions energy: -398.301 where: short stacking energy: -150.818 Base-Backbone interact. energy: 1.183 local terms energy: -160.636643 where: bonds (distance) C4'-P energy: -39.492 bonds (distance) P-C4' energy: -14.405 flat angles C4'-P-C4' energy: -35.104 flat angles P-C4'-P energy: -27.827 tors. eta vs tors. theta energy: -43.808 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 282 Temperature: 1.050000 Total energy: -553.851885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.851885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.851885 (E_RNA) where: Base-Base interactions energy: -397.802 where: short stacking energy: -154.231 Base-Backbone interact. energy: 1.434 local terms energy: -157.484273 where: bonds (distance) C4'-P energy: -38.899 bonds (distance) P-C4' energy: -12.945 flat angles C4'-P-C4' energy: -34.156 flat angles P-C4'-P energy: -29.378 tors. eta vs tors. theta energy: -42.107 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 282 Temperature: 1.100000 Total energy: -554.553927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.553927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.553927 (E_RNA) where: Base-Base interactions energy: -396.759 where: short stacking energy: -154.314 Base-Backbone interact. energy: 1.446 local terms energy: -159.241016 where: bonds (distance) C4'-P energy: -38.742 bonds (distance) P-C4' energy: -15.653 flat angles C4'-P-C4' energy: -35.796 flat angles P-C4'-P energy: -26.071 tors. eta vs tors. theta energy: -42.979 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 282 Temperature: 1.150000 Total energy: -553.956024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.956024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.956024 (E_RNA) where: Base-Base interactions energy: -394.458 where: short stacking energy: -149.660 Base-Backbone interact. energy: 1.213 local terms energy: -160.711527 where: bonds (distance) C4'-P energy: -39.459 bonds (distance) P-C4' energy: -13.427 flat angles C4'-P-C4' energy: -36.815 flat angles P-C4'-P energy: -27.889 tors. eta vs tors. theta energy: -43.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 282 Temperature: 1.200000 Total energy: -552.437114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.437114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.437114 (E_RNA) where: Base-Base interactions energy: -393.844 where: short stacking energy: -152.177 Base-Backbone interact. energy: 1.161 local terms energy: -159.754165 where: bonds (distance) C4'-P energy: -39.031 bonds (distance) P-C4' energy: -13.856 flat angles C4'-P-C4' energy: -34.757 flat angles P-C4'-P energy: -27.551 tors. eta vs tors. theta energy: -44.559 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 282 Temperature: 1.250000 Total energy: -546.666965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.666965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.666965 (E_RNA) where: Base-Base interactions energy: -388.003 where: short stacking energy: -152.968 Base-Backbone interact. energy: 1.456 local terms energy: -160.119726 where: bonds (distance) C4'-P energy: -38.506 bonds (distance) P-C4' energy: -13.412 flat angles C4'-P-C4' energy: -36.223 flat angles P-C4'-P energy: -27.684 tors. eta vs tors. theta energy: -44.295 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 282 Temperature: 1.300000 Total energy: -539.498110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.498110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.498110 (E_RNA) where: Base-Base interactions energy: -382.957 where: short stacking energy: -141.869 Base-Backbone interact. energy: 1.237 local terms energy: -157.778618 where: bonds (distance) C4'-P energy: -38.672 bonds (distance) P-C4' energy: -15.392 flat angles C4'-P-C4' energy: -33.786 flat angles P-C4'-P energy: -28.637 tors. eta vs tors. theta energy: -41.291 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 282 Temperature: 1.350000 Total energy: -534.201080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.201080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.201080 (E_RNA) where: Base-Base interactions energy: -379.732 where: short stacking energy: -140.284 Base-Backbone interact. energy: 1.355 local terms energy: -155.824311 where: bonds (distance) C4'-P energy: -39.359 bonds (distance) P-C4' energy: -14.473 flat angles C4'-P-C4' energy: -35.498 flat angles P-C4'-P energy: -28.594 tors. eta vs tors. theta energy: -37.901 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 283 Temperature: 0.900000 Total energy: -556.779111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.779111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.779111 (E_RNA) where: Base-Base interactions energy: -394.996 where: short stacking energy: -155.223 Base-Backbone interact. energy: 1.451 local terms energy: -163.234452 where: bonds (distance) C4'-P energy: -38.635 bonds (distance) P-C4' energy: -15.417 flat angles C4'-P-C4' energy: -35.784 flat angles P-C4'-P energy: -28.557 tors. eta vs tors. theta energy: -44.841 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 283 Temperature: 0.950000 Total energy: -563.197574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.197574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.197574 (E_RNA) where: Base-Base interactions energy: -403.905 where: short stacking energy: -146.950 Base-Backbone interact. energy: 1.387 local terms energy: -160.679630 where: bonds (distance) C4'-P energy: -38.904 bonds (distance) P-C4' energy: -14.973 flat angles C4'-P-C4' energy: -35.345 flat angles P-C4'-P energy: -28.957 tors. eta vs tors. theta energy: -42.501 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 283 Temperature: 1.000000 Total energy: -555.108641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.108641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.108641 (E_RNA) where: Base-Base interactions energy: -392.953 where: short stacking energy: -147.784 Base-Backbone interact. energy: 1.415 local terms energy: -163.569979 where: bonds (distance) C4'-P energy: -38.899 bonds (distance) P-C4' energy: -15.191 flat angles C4'-P-C4' energy: -36.289 flat angles P-C4'-P energy: -27.382 tors. eta vs tors. theta energy: -45.810 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 283 Temperature: 1.050000 Total energy: -555.356366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.356366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.356366 (E_RNA) where: Base-Base interactions energy: -395.541 where: short stacking energy: -151.182 Base-Backbone interact. energy: 1.454 local terms energy: -161.268873 where: bonds (distance) C4'-P energy: -38.702 bonds (distance) P-C4' energy: -15.135 flat angles C4'-P-C4' energy: -36.333 flat angles P-C4'-P energy: -28.774 tors. eta vs tors. theta energy: -42.325 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 283 Temperature: 1.100000 Total energy: -550.710117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.710117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.710117 (E_RNA) where: Base-Base interactions energy: -391.655 where: short stacking energy: -154.989 Base-Backbone interact. energy: 1.450 local terms energy: -160.505303 where: bonds (distance) C4'-P energy: -39.459 bonds (distance) P-C4' energy: -15.163 flat angles C4'-P-C4' energy: -35.957 flat angles P-C4'-P energy: -25.411 tors. eta vs tors. theta energy: -44.516 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 283 Temperature: 1.150000 Total energy: -550.221589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.221589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.221589 (E_RNA) where: Base-Base interactions energy: -391.326 where: short stacking energy: -151.024 Base-Backbone interact. energy: 1.456 local terms energy: -160.352301 where: bonds (distance) C4'-P energy: -38.076 bonds (distance) P-C4' energy: -14.970 flat angles C4'-P-C4' energy: -35.730 flat angles P-C4'-P energy: -27.007 tors. eta vs tors. theta energy: -44.569 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 283 Temperature: 1.200000 Total energy: -543.322104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.322104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.322104 (E_RNA) where: Base-Base interactions energy: -389.773 where: short stacking energy: -145.851 Base-Backbone interact. energy: 1.398 local terms energy: -154.946177 where: bonds (distance) C4'-P energy: -38.026 bonds (distance) P-C4' energy: -13.856 flat angles C4'-P-C4' energy: -35.532 flat angles P-C4'-P energy: -26.306 tors. eta vs tors. theta energy: -41.226 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 283 Temperature: 1.250000 Total energy: -546.893293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.893293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.893293 (E_RNA) where: Base-Base interactions energy: -393.722 where: short stacking energy: -150.163 Base-Backbone interact. energy: 1.453 local terms energy: -154.624590 where: bonds (distance) C4'-P energy: -38.506 bonds (distance) P-C4' energy: -12.377 flat angles C4'-P-C4' energy: -33.860 flat angles P-C4'-P energy: -26.489 tors. eta vs tors. theta energy: -43.392 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 283 Temperature: 1.300000 Total energy: -543.529866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.529866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.529866 (E_RNA) where: Base-Base interactions energy: -384.181 where: short stacking energy: -148.162 Base-Backbone interact. energy: 1.743 local terms energy: -161.091211 where: bonds (distance) C4'-P energy: -39.653 bonds (distance) P-C4' energy: -13.628 flat angles C4'-P-C4' energy: -35.196 flat angles P-C4'-P energy: -28.620 tors. eta vs tors. theta energy: -43.994 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 283 Temperature: 1.350000 Total energy: -545.432525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.432525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.432525 (E_RNA) where: Base-Base interactions energy: -390.076 where: short stacking energy: -148.703 Base-Backbone interact. energy: 3.511 local terms energy: -158.867546 where: bonds (distance) C4'-P energy: -37.690 bonds (distance) P-C4' energy: -14.952 flat angles C4'-P-C4' energy: -34.666 flat angles P-C4'-P energy: -28.367 tors. eta vs tors. theta energy: -43.192 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 284 Temperature: 0.900000 Total energy: -568.952696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.952696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.952696 (E_RNA) where: Base-Base interactions energy: -411.874 where: short stacking energy: -153.276 Base-Backbone interact. energy: 2.051 local terms energy: -159.129756 where: bonds (distance) C4'-P energy: -39.512 bonds (distance) P-C4' energy: -14.970 flat angles C4'-P-C4' energy: -34.185 flat angles P-C4'-P energy: -28.669 tors. eta vs tors. theta energy: -41.794 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 284 Temperature: 0.950000 Total energy: -556.231935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.231935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.231935 (E_RNA) where: Base-Base interactions energy: -390.150 where: short stacking energy: -151.237 Base-Backbone interact. energy: -0.447 local terms energy: -165.634423 where: bonds (distance) C4'-P energy: -39.023 bonds (distance) P-C4' energy: -15.403 flat angles C4'-P-C4' energy: -35.320 flat angles P-C4'-P energy: -29.658 tors. eta vs tors. theta energy: -46.231 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 284 Temperature: 1.000000 Total energy: -548.503890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.503890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.503890 (E_RNA) where: Base-Base interactions energy: -390.722 where: short stacking energy: -155.268 Base-Backbone interact. energy: 1.376 local terms energy: -159.157728 where: bonds (distance) C4'-P energy: -37.943 bonds (distance) P-C4' energy: -13.881 flat angles C4'-P-C4' energy: -36.018 flat angles P-C4'-P energy: -27.736 tors. eta vs tors. theta energy: -43.580 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 284 Temperature: 1.050000 Total energy: -555.013630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.013630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.013630 (E_RNA) where: Base-Base interactions energy: -394.123 where: short stacking energy: -157.916 Base-Backbone interact. energy: 1.361 local terms energy: -162.251881 where: bonds (distance) C4'-P energy: -38.490 bonds (distance) P-C4' energy: -15.138 flat angles C4'-P-C4' energy: -34.826 flat angles P-C4'-P energy: -28.482 tors. eta vs tors. theta energy: -45.316 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 284 Temperature: 1.100000 Total energy: -545.264408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.264408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.264408 (E_RNA) where: Base-Base interactions energy: -392.441 where: short stacking energy: -146.831 Base-Backbone interact. energy: 0.394 local terms energy: -153.217289 where: bonds (distance) C4'-P energy: -36.519 bonds (distance) P-C4' energy: -15.191 flat angles C4'-P-C4' energy: -34.253 flat angles P-C4'-P energy: -25.011 tors. eta vs tors. theta energy: -42.243 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 284 Temperature: 1.150000 Total energy: -552.961392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.961392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.961392 (E_RNA) where: Base-Base interactions energy: -396.103 where: short stacking energy: -152.274 Base-Backbone interact. energy: 0.519 local terms energy: -157.377694 where: bonds (distance) C4'-P energy: -38.826 bonds (distance) P-C4' energy: -14.737 flat angles C4'-P-C4' energy: -34.187 flat angles P-C4'-P energy: -27.642 tors. eta vs tors. theta energy: -41.986 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 284 Temperature: 1.200000 Total energy: -550.104522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.104522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.104522 (E_RNA) where: Base-Base interactions energy: -390.913 where: short stacking energy: -150.076 Base-Backbone interact. energy: 1.454 local terms energy: -160.645530 where: bonds (distance) C4'-P energy: -37.364 bonds (distance) P-C4' energy: -14.635 flat angles C4'-P-C4' energy: -35.797 flat angles P-C4'-P energy: -29.460 tors. eta vs tors. theta energy: -43.390 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 284 Temperature: 1.250000 Total energy: -547.186005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.186005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.186005 (E_RNA) where: Base-Base interactions energy: -394.622 where: short stacking energy: -154.432 Base-Backbone interact. energy: 0.957 local terms energy: -153.521218 where: bonds (distance) C4'-P energy: -36.325 bonds (distance) P-C4' energy: -13.331 flat angles C4'-P-C4' energy: -33.608 flat angles P-C4'-P energy: -28.050 tors. eta vs tors. theta energy: -42.208 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 284 Temperature: 1.300000 Total energy: -546.095786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.095786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.095786 (E_RNA) where: Base-Base interactions energy: -390.210 where: short stacking energy: -154.570 Base-Backbone interact. energy: 1.454 local terms energy: -157.339665 where: bonds (distance) C4'-P energy: -36.797 bonds (distance) P-C4' energy: -15.191 flat angles C4'-P-C4' energy: -33.608 flat angles P-C4'-P energy: -28.049 tors. eta vs tors. theta energy: -43.695 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 284 Temperature: 1.350000 Total energy: -541.264677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.264677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.264677 (E_RNA) where: Base-Base interactions energy: -384.660 where: short stacking energy: -147.394 Base-Backbone interact. energy: 0.874 local terms energy: -157.478606 where: bonds (distance) C4'-P energy: -38.506 bonds (distance) P-C4' energy: -14.948 flat angles C4'-P-C4' energy: -33.872 flat angles P-C4'-P energy: -27.535 tors. eta vs tors. theta energy: -42.617 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 285 Temperature: 0.900000 Total energy: -565.838727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.838727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.838727 (E_RNA) where: Base-Base interactions energy: -405.552 where: short stacking energy: -149.240 Base-Backbone interact. energy: 0.413 local terms energy: -160.699256 where: bonds (distance) C4'-P energy: -39.777 bonds (distance) P-C4' energy: -15.184 flat angles C4'-P-C4' energy: -36.220 flat angles P-C4'-P energy: -27.857 tors. eta vs tors. theta energy: -41.661 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 285 Temperature: 0.950000 Total energy: -553.727534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.727534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.727534 (E_RNA) where: Base-Base interactions energy: -392.922 where: short stacking energy: -154.560 Base-Backbone interact. energy: 1.436 local terms energy: -162.241442 where: bonds (distance) C4'-P energy: -39.512 bonds (distance) P-C4' energy: -14.022 flat angles C4'-P-C4' energy: -36.696 flat angles P-C4'-P energy: -29.677 tors. eta vs tors. theta energy: -42.334 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 285 Temperature: 1.000000 Total energy: -553.422411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.422411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.422411 (E_RNA) where: Base-Base interactions energy: -393.436 where: short stacking energy: -155.952 Base-Backbone interact. energy: 1.455 local terms energy: -161.441311 where: bonds (distance) C4'-P energy: -38.738 bonds (distance) P-C4' energy: -12.657 flat angles C4'-P-C4' energy: -34.951 flat angles P-C4'-P energy: -28.902 tors. eta vs tors. theta energy: -46.194 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 285 Temperature: 1.050000 Total energy: -554.685839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.685839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.685839 (E_RNA) where: Base-Base interactions energy: -393.805 where: short stacking energy: -153.636 Base-Backbone interact. energy: 1.454 local terms energy: -162.334035 where: bonds (distance) C4'-P energy: -37.907 bonds (distance) P-C4' energy: -15.647 flat angles C4'-P-C4' energy: -34.455 flat angles P-C4'-P energy: -29.211 tors. eta vs tors. theta energy: -45.114 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 285 Temperature: 1.100000 Total energy: -541.415980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.415980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.415980 (E_RNA) where: Base-Base interactions energy: -384.196 where: short stacking energy: -147.608 Base-Backbone interact. energy: 1.433 local terms energy: -158.653311 where: bonds (distance) C4'-P energy: -39.023 bonds (distance) P-C4' energy: -15.160 flat angles C4'-P-C4' energy: -36.109 flat angles P-C4'-P energy: -28.888 tors. eta vs tors. theta energy: -39.474 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 285 Temperature: 1.150000 Total energy: -544.844120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.844120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.844120 (E_RNA) where: Base-Base interactions energy: -389.653 where: short stacking energy: -144.429 Base-Backbone interact. energy: 1.435 local terms energy: -156.625191 where: bonds (distance) C4'-P energy: -38.047 bonds (distance) P-C4' energy: -14.952 flat angles C4'-P-C4' energy: -35.247 flat angles P-C4'-P energy: -27.772 tors. eta vs tors. theta energy: -40.608 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 285 Temperature: 1.200000 Total energy: -556.088749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.088749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.088749 (E_RNA) where: Base-Base interactions energy: -394.515 where: short stacking energy: -149.692 Base-Backbone interact. energy: 1.454 local terms energy: -163.028159 where: bonds (distance) C4'-P energy: -38.382 bonds (distance) P-C4' energy: -14.666 flat angles C4'-P-C4' energy: -35.047 flat angles P-C4'-P energy: -28.447 tors. eta vs tors. theta energy: -46.486 Dist. restrs. and SS energy: 0.000 (S_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: 285 Temperature: 1.250000 Total energy: -548.397290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.397290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.397290 (E_RNA) where: Base-Base interactions energy: -393.976 where: short stacking energy: -146.954 Base-Backbone interact. energy: 1.443 local terms energy: -155.863450 where: bonds (distance) C4'-P energy: -37.281 bonds (distance) P-C4' energy: -13.681 flat angles C4'-P-C4' energy: -35.309 flat angles P-C4'-P energy: -28.275 tors. eta vs tors. theta energy: -41.317 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 285 Temperature: 1.300000 Total energy: -538.863303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.863303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.863303 (E_RNA) where: Base-Base interactions energy: -383.704 where: short stacking energy: -146.781 Base-Backbone interact. energy: 1.320 local terms energy: -156.478842 where: bonds (distance) C4'-P energy: -38.196 bonds (distance) P-C4' energy: -13.660 flat angles C4'-P-C4' energy: -35.928 flat angles P-C4'-P energy: -28.169 tors. eta vs tors. theta energy: -40.526 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 285 Temperature: 1.350000 Total energy: -545.884120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.884120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.884120 (E_RNA) where: Base-Base interactions energy: -389.110 where: short stacking energy: -149.848 Base-Backbone interact. energy: 1.403 local terms energy: -158.176535 where: bonds (distance) C4'-P energy: -36.759 bonds (distance) P-C4' energy: -13.859 flat angles C4'-P-C4' energy: -36.392 flat angles P-C4'-P energy: -28.103 tors. eta vs tors. theta energy: -43.063 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 286 Temperature: 0.900000 Total energy: -568.792896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.792896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.792896 (E_RNA) where: Base-Base interactions energy: -416.754 where: short stacking energy: -149.305 Base-Backbone interact. energy: 1.374 local terms energy: -153.412573 where: bonds (distance) C4'-P energy: -38.755 bonds (distance) P-C4' energy: -13.958 flat angles C4'-P-C4' energy: -34.210 flat angles P-C4'-P energy: -24.365 tors. eta vs tors. theta energy: -42.124 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 286 Temperature: 0.950000 Total energy: -555.054008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.054008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.054008 (E_RNA) where: Base-Base interactions energy: -394.939 where: short stacking energy: -155.560 Base-Backbone interact. energy: 1.320 local terms energy: -161.435712 where: bonds (distance) C4'-P energy: -39.003 bonds (distance) P-C4' energy: -14.709 flat angles C4'-P-C4' energy: -35.420 flat angles P-C4'-P energy: -28.507 tors. eta vs tors. theta energy: -43.796 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 286 Temperature: 1.000000 Total energy: -563.352330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.352330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.352330 (E_RNA) where: Base-Base interactions energy: -406.546 where: short stacking energy: -144.353 Base-Backbone interact. energy: 0.869 local terms energy: -157.675705 where: bonds (distance) C4'-P energy: -38.047 bonds (distance) P-C4' energy: -14.973 flat angles C4'-P-C4' energy: -36.248 flat angles P-C4'-P energy: -27.661 tors. eta vs tors. theta energy: -40.747 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 286 Temperature: 1.050000 Total energy: -556.355528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.355528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.355528 (E_RNA) where: Base-Base interactions energy: -395.816 where: short stacking energy: -155.014 Base-Backbone interact. energy: 1.400 local terms energy: -161.939446 where: bonds (distance) C4'-P energy: -37.823 bonds (distance) P-C4' energy: -15.417 flat angles C4'-P-C4' energy: -35.598 flat angles P-C4'-P energy: -28.549 tors. eta vs tors. theta energy: -44.553 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 286 Temperature: 1.100000 Total energy: -552.129650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.129650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.129650 (E_RNA) where: Base-Base interactions energy: -394.798 where: short stacking energy: -144.375 Base-Backbone interact. energy: 1.438 local terms energy: -158.769556 where: bonds (distance) C4'-P energy: -39.281 bonds (distance) P-C4' energy: -15.417 flat angles C4'-P-C4' energy: -36.022 flat angles P-C4'-P energy: -27.914 tors. eta vs tors. theta energy: -40.135 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 286 Temperature: 1.150000 Total energy: -543.239626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.239626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.239626 (E_RNA) where: Base-Base interactions energy: -386.993 where: short stacking energy: -150.407 Base-Backbone interact. energy: 1.440 local terms energy: -157.686520 where: bonds (distance) C4'-P energy: -38.672 bonds (distance) P-C4' energy: -13.951 flat angles C4'-P-C4' energy: -35.730 flat angles P-C4'-P energy: -27.969 tors. eta vs tors. theta energy: -41.364 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 286 Temperature: 1.200000 Total energy: -551.005296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.005296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.005296 (E_RNA) where: Base-Base interactions energy: -392.627 where: short stacking energy: -153.596 Base-Backbone interact. energy: 1.455 local terms energy: -159.833724 where: bonds (distance) C4'-P energy: -38.400 bonds (distance) P-C4' energy: -15.417 flat angles C4'-P-C4' energy: -35.619 flat angles P-C4'-P energy: -26.007 tors. eta vs tors. theta energy: -44.391 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 286 Temperature: 1.250000 Total energy: -549.506375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.506375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.506375 (E_RNA) where: Base-Base interactions energy: -393.719 where: short stacking energy: -154.176 Base-Backbone interact. energy: 1.813 local terms energy: -157.599502 where: bonds (distance) C4'-P energy: -39.661 bonds (distance) P-C4' energy: -15.414 flat angles C4'-P-C4' energy: -32.586 flat angles P-C4'-P energy: -27.038 tors. eta vs tors. theta energy: -42.900 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 286 Temperature: 1.300000 Total energy: -543.296671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.296671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.296671 (E_RNA) where: Base-Base interactions energy: -387.340 where: short stacking energy: -139.972 Base-Backbone interact. energy: 1.128 local terms energy: -157.084767 where: bonds (distance) C4'-P energy: -39.583 bonds (distance) P-C4' energy: -13.853 flat angles C4'-P-C4' energy: -35.470 flat angles P-C4'-P energy: -29.327 tors. eta vs tors. theta energy: -38.852 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 286 Temperature: 1.350000 Total energy: -542.089881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.089881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.089881 (E_RNA) where: Base-Base interactions energy: -388.443 where: short stacking energy: -145.140 Base-Backbone interact. energy: 1.054 local terms energy: -154.700623 where: bonds (distance) C4'-P energy: -37.637 bonds (distance) P-C4' energy: -14.215 flat angles C4'-P-C4' energy: -34.880 flat angles P-C4'-P energy: -28.866 tors. eta vs tors. theta energy: -39.103 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 287 Temperature: 0.900000 Total energy: -569.126444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.126444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.126444 (E_RNA) where: Base-Base interactions energy: -412.734 where: short stacking energy: -152.543 Base-Backbone interact. energy: 2.088 local terms energy: -158.480610 where: bonds (distance) C4'-P energy: -38.217 bonds (distance) P-C4' energy: -15.156 flat angles C4'-P-C4' energy: -35.602 flat angles P-C4'-P energy: -27.693 tors. eta vs tors. theta energy: -41.813 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 287 Temperature: 0.950000 Total energy: -565.022129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.022129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.022129 (E_RNA) where: Base-Base interactions energy: -405.162 where: short stacking energy: -148.685 Base-Backbone interact. energy: 1.373 local terms energy: -161.233787 where: bonds (distance) C4'-P energy: -39.281 bonds (distance) P-C4' energy: -15.156 flat angles C4'-P-C4' energy: -35.186 flat angles P-C4'-P energy: -29.450 tors. eta vs tors. theta energy: -42.161 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 287 Temperature: 1.000000 Total energy: -554.844551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.844551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.844551 (E_RNA) where: Base-Base interactions energy: -394.651 where: short stacking energy: -154.750 Base-Backbone interact. energy: 1.426 local terms energy: -161.619174 where: bonds (distance) C4'-P energy: -38.338 bonds (distance) P-C4' energy: -14.730 flat angles C4'-P-C4' energy: -36.379 flat angles P-C4'-P energy: -28.219 tors. eta vs tors. theta energy: -43.953 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 287 Temperature: 1.050000 Total energy: -555.262902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.262902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.262902 (E_RNA) where: Base-Base interactions energy: -392.051 where: short stacking energy: -154.577 Base-Backbone interact. energy: 1.222 local terms energy: -164.434025 where: bonds (distance) C4'-P energy: -39.753 bonds (distance) P-C4' energy: -15.389 flat angles C4'-P-C4' energy: -35.860 flat angles P-C4'-P energy: -27.522 tors. eta vs tors. theta energy: -45.910 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 287 Temperature: 1.100000 Total energy: -548.946954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.946954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.946954 (E_RNA) where: Base-Base interactions energy: -389.856 where: short stacking energy: -153.001 Base-Backbone interact. energy: 1.437 local terms energy: -160.527940 where: bonds (distance) C4'-P energy: -39.591 bonds (distance) P-C4' energy: -14.963 flat angles C4'-P-C4' energy: -34.793 flat angles P-C4'-P energy: -27.863 tors. eta vs tors. theta energy: -43.318 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 287 Temperature: 1.150000 Total energy: -552.229315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.229315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.229315 (E_RNA) where: Base-Base interactions energy: -392.399 where: short stacking energy: -153.473 Base-Backbone interact. energy: 1.452 local terms energy: -161.281806 where: bonds (distance) C4'-P energy: -37.922 bonds (distance) P-C4' energy: -15.421 flat angles C4'-P-C4' energy: -33.625 flat angles P-C4'-P energy: -27.838 tors. eta vs tors. theta energy: -46.475 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 287 Temperature: 1.200000 Total energy: -554.107149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.107149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.107149 (E_RNA) where: Base-Base interactions energy: -396.329 where: short stacking energy: -153.169 Base-Backbone interact. energy: -0.110 local terms energy: -157.668545 where: bonds (distance) C4'-P energy: -35.634 bonds (distance) P-C4' energy: -15.650 flat angles C4'-P-C4' energy: -35.883 flat angles P-C4'-P energy: -27.661 tors. eta vs tors. theta energy: -42.840 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 287 Temperature: 1.250000 Total energy: -549.247927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.247927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.247927 (E_RNA) where: Base-Base interactions energy: -392.393 where: short stacking energy: -155.694 Base-Backbone interact. energy: 1.384 local terms energy: -158.238983 where: bonds (distance) C4'-P energy: -38.142 bonds (distance) P-C4' energy: -13.043 flat angles C4'-P-C4' energy: -34.024 flat angles P-C4'-P energy: -28.139 tors. eta vs tors. theta energy: -44.891 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 287 Temperature: 1.300000 Total energy: -542.694085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.694085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.694085 (E_RNA) where: Base-Base interactions energy: -389.133 where: short stacking energy: -151.684 Base-Backbone interact. energy: 1.420 local terms energy: -154.980521 where: bonds (distance) C4'-P energy: -38.498 bonds (distance) P-C4' energy: -14.508 flat angles C4'-P-C4' energy: -32.633 flat angles P-C4'-P energy: -25.200 tors. eta vs tors. theta energy: -44.143 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 287 Temperature: 1.350000 Total energy: -543.826210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.826210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.826210 (E_RNA) where: Base-Base interactions energy: -388.025 where: short stacking energy: -148.557 Base-Backbone interact. energy: 0.871 local terms energy: -156.672087 where: bonds (distance) C4'-P energy: -39.777 bonds (distance) P-C4' energy: -12.657 flat angles C4'-P-C4' energy: -34.094 flat angles P-C4'-P energy: -27.535 tors. eta vs tors. theta energy: -42.609 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 288 Temperature: 0.900000 Total energy: -563.761580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.761580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.761580 (E_RNA) where: Base-Base interactions energy: -407.195 where: short stacking energy: -147.781 Base-Backbone interact. energy: 1.385 local terms energy: -157.951573 where: bonds (distance) C4'-P energy: -37.984 bonds (distance) P-C4' energy: -14.737 flat angles C4'-P-C4' energy: -34.722 flat angles P-C4'-P energy: -26.500 tors. eta vs tors. theta energy: -44.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 288 Temperature: 0.950000 Total energy: -563.152498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.152498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.152498 (E_RNA) where: Base-Base interactions energy: -405.185 where: short stacking energy: -149.866 Base-Backbone interact. energy: 1.090 local terms energy: -159.057824 where: bonds (distance) C4'-P energy: -39.876 bonds (distance) P-C4' energy: -15.421 flat angles C4'-P-C4' energy: -34.824 flat angles P-C4'-P energy: -26.113 tors. eta vs tors. theta energy: -42.823 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 288 Temperature: 1.000000 Total energy: -553.137166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.137166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.137166 (E_RNA) where: Base-Base interactions energy: -391.129 where: short stacking energy: -149.742 Base-Backbone interact. energy: 1.425 local terms energy: -163.432795 where: bonds (distance) C4'-P energy: -38.925 bonds (distance) P-C4' energy: -14.875 flat angles C4'-P-C4' energy: -35.562 flat angles P-C4'-P energy: -29.199 tors. eta vs tors. theta energy: -44.872 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 288 Temperature: 1.050000 Total energy: -551.934159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.934159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.934159 (E_RNA) where: Base-Base interactions energy: -392.497 where: short stacking energy: -152.480 Base-Backbone interact. energy: 1.660 local terms energy: -161.098001 where: bonds (distance) C4'-P energy: -39.335 bonds (distance) P-C4' energy: -15.160 flat angles C4'-P-C4' energy: -36.396 flat angles P-C4'-P energy: -27.148 tors. eta vs tors. theta energy: -43.060 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 288 Temperature: 1.100000 Total energy: -555.934927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.934927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.934927 (E_RNA) where: Base-Base interactions energy: -398.136 where: short stacking energy: -155.012 Base-Backbone interact. energy: 1.436 local terms energy: -159.234910 where: bonds (distance) C4'-P energy: -39.574 bonds (distance) P-C4' energy: -14.952 flat angles C4'-P-C4' energy: -34.930 flat angles P-C4'-P energy: -25.437 tors. eta vs tors. theta energy: -44.342 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 288 Temperature: 1.150000 Total energy: -548.567410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.567410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.567410 (E_RNA) where: Base-Base interactions energy: -388.725 where: short stacking energy: -152.044 Base-Backbone interact. energy: 1.223 local terms energy: -161.065625 where: bonds (distance) C4'-P energy: -38.163 bonds (distance) P-C4' energy: -15.399 flat angles C4'-P-C4' energy: -34.304 flat angles P-C4'-P energy: -28.529 tors. eta vs tors. theta energy: -44.671 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 288 Temperature: 1.200000 Total energy: -550.565049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.565049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.565049 (E_RNA) where: Base-Base interactions energy: -389.707 where: short stacking energy: -152.523 Base-Backbone interact. energy: 1.304 local terms energy: -162.161828 where: bonds (distance) C4'-P energy: -37.653 bonds (distance) P-C4' energy: -14.243 flat angles C4'-P-C4' energy: -36.547 flat angles P-C4'-P energy: -27.331 tors. eta vs tors. theta energy: -46.387 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 288 Temperature: 1.250000 Total energy: -544.048178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.048178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.048178 (E_RNA) where: Base-Base interactions energy: -388.230 where: short stacking energy: -150.396 Base-Backbone interact. energy: 1.386 local terms energy: -157.204488 where: bonds (distance) C4'-P energy: -37.852 bonds (distance) P-C4' energy: -14.877 flat angles C4'-P-C4' energy: -32.977 flat angles P-C4'-P energy: -27.489 tors. eta vs tors. theta energy: -44.009 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 288 Temperature: 1.300000 Total energy: -546.188031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.188031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.188031 (E_RNA) where: Base-Base interactions energy: -389.122 where: short stacking energy: -149.536 Base-Backbone interact. energy: 1.933 local terms energy: -158.998960 where: bonds (distance) C4'-P energy: -39.405 bonds (distance) P-C4' energy: -14.117 flat angles C4'-P-C4' energy: -33.901 flat angles P-C4'-P energy: -27.573 tors. eta vs tors. theta energy: -44.003 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 288 Temperature: 1.350000 Total energy: -542.247183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.247183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.247183 (E_RNA) where: Base-Base interactions energy: -385.244 where: short stacking energy: -144.333 Base-Backbone interact. energy: 1.280 local terms energy: -158.283554 where: bonds (distance) C4'-P energy: -39.521 bonds (distance) P-C4' energy: -14.970 flat angles C4'-P-C4' energy: -35.673 flat angles P-C4'-P energy: -28.745 tors. eta vs tors. theta energy: -39.374 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 289 Temperature: 0.900000 Total energy: -564.181835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.181835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.181835 (E_RNA) where: Base-Base interactions energy: -404.227 where: short stacking energy: -146.496 Base-Backbone interact. energy: 1.370 local terms energy: -161.324391 where: bonds (distance) C4'-P energy: -39.574 bonds (distance) P-C4' energy: -15.421 flat angles C4'-P-C4' energy: -35.171 flat angles P-C4'-P energy: -28.273 tors. eta vs tors. theta energy: -42.886 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 289 Temperature: 0.950000 Total energy: -553.572261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.572261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.572261 (E_RNA) where: Base-Base interactions energy: -395.080 where: short stacking energy: -155.459 Base-Backbone interact. energy: 1.325 local terms energy: -159.817512 where: bonds (distance) C4'-P energy: -38.233 bonds (distance) P-C4' energy: -14.280 flat angles C4'-P-C4' energy: -32.928 flat angles P-C4'-P energy: -29.402 tors. eta vs tors. theta energy: -44.975 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 289 Temperature: 1.000000 Total energy: -555.159400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.159400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.159400 (E_RNA) where: Base-Base interactions energy: -396.506 where: short stacking energy: -153.921 Base-Backbone interact. energy: 1.050 local terms energy: -159.703577 where: bonds (distance) C4'-P energy: -38.390 bonds (distance) P-C4' energy: -14.188 flat angles C4'-P-C4' energy: -36.044 flat angles P-C4'-P energy: -28.820 tors. eta vs tors. theta energy: -42.263 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 289 Temperature: 1.050000 Total energy: -548.339472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.339472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.339472 (E_RNA) where: Base-Base interactions energy: -389.980 where: short stacking energy: -152.832 Base-Backbone interact. energy: 1.294 local terms energy: -159.653575 where: bonds (distance) C4'-P energy: -38.863 bonds (distance) P-C4' energy: -15.396 flat angles C4'-P-C4' energy: -36.743 flat angles P-C4'-P energy: -24.685 tors. eta vs tors. theta energy: -43.967 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 289 Temperature: 1.100000 Total energy: -554.756331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.756331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.756331 (E_RNA) where: Base-Base interactions energy: -394.840 where: short stacking energy: -153.113 Base-Backbone interact. energy: 1.446 local terms energy: -161.362793 where: bonds (distance) C4'-P energy: -38.527 bonds (distance) P-C4' energy: -14.952 flat angles C4'-P-C4' energy: -35.641 flat angles P-C4'-P energy: -27.217 tors. eta vs tors. theta energy: -45.027 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 289 Temperature: 1.150000 Total energy: -553.922533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.922533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.922533 (E_RNA) where: Base-Base interactions energy: -392.534 where: short stacking energy: -154.025 Base-Backbone interact. energy: 1.455 local terms energy: -162.843099 where: bonds (distance) C4'-P energy: -39.467 bonds (distance) P-C4' energy: -14.902 flat angles C4'-P-C4' energy: -35.580 flat angles P-C4'-P energy: -29.043 tors. eta vs tors. theta energy: -43.851 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 289 Temperature: 1.200000 Total energy: -549.081909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.081909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.081909 (E_RNA) where: Base-Base interactions energy: -395.427 where: short stacking energy: -144.336 Base-Backbone interact. energy: 1.445 local terms energy: -155.099420 where: bonds (distance) C4'-P energy: -37.641 bonds (distance) P-C4' energy: -11.833 flat angles C4'-P-C4' energy: -35.362 flat angles P-C4'-P energy: -26.673 tors. eta vs tors. theta energy: -43.591 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 289 Temperature: 1.250000 Total energy: -548.160711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.160711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.160711 (E_RNA) where: Base-Base interactions energy: -391.517 where: short stacking energy: -141.969 Base-Backbone interact. energy: 1.048 local terms energy: -157.691742 where: bonds (distance) C4'-P energy: -39.173 bonds (distance) P-C4' energy: -14.967 flat angles C4'-P-C4' energy: -35.404 flat angles P-C4'-P energy: -28.466 tors. eta vs tors. theta energy: -39.682 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 289 Temperature: 1.300000 Total energy: -543.017622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.017622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.017622 (E_RNA) where: Base-Base interactions energy: -389.768 where: short stacking energy: -140.866 Base-Backbone interact. energy: 0.981 local terms energy: -154.229922 where: bonds (distance) C4'-P energy: -36.577 bonds (distance) P-C4' energy: -14.117 flat angles C4'-P-C4' energy: -36.601 flat angles P-C4'-P energy: -28.969 tors. eta vs tors. theta energy: -37.966 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 289 Temperature: 1.350000 Total energy: -541.735384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.735384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.735384 (E_RNA) where: Base-Base interactions energy: -386.739 where: short stacking energy: -148.791 Base-Backbone interact. energy: 0.751 local terms energy: -155.747333 where: bonds (distance) C4'-P energy: -35.720 bonds (distance) P-C4' energy: -15.417 flat angles C4'-P-C4' energy: -36.640 flat angles P-C4'-P energy: -25.047 tors. eta vs tors. theta energy: -42.923 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 290 Temperature: 0.900000 Total energy: -564.994906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.994906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.994906 (E_RNA) where: Base-Base interactions energy: -408.635 where: short stacking energy: -150.692 Base-Backbone interact. energy: 2.285 local terms energy: -158.644710 where: bonds (distance) C4'-P energy: -39.984 bonds (distance) P-C4' energy: -15.142 flat angles C4'-P-C4' energy: -32.834 flat angles P-C4'-P energy: -28.619 tors. eta vs tors. theta energy: -42.066 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 290 Temperature: 0.950000 Total energy: -557.747837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.747837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.747837 (E_RNA) where: Base-Base interactions energy: -396.501 where: short stacking energy: -154.831 Base-Backbone interact. energy: 1.204 local terms energy: -162.450103 where: bonds (distance) C4'-P energy: -38.837 bonds (distance) P-C4' energy: -14.712 flat angles C4'-P-C4' energy: -36.800 flat angles P-C4'-P energy: -27.897 tors. eta vs tors. theta energy: -44.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 290 Temperature: 1.000000 Total energy: -549.288944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.288944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.288944 (E_RNA) where: Base-Base interactions energy: -391.518 where: short stacking energy: -154.092 Base-Backbone interact. energy: 1.123 local terms energy: -158.893390 where: bonds (distance) C4'-P energy: -39.235 bonds (distance) P-C4' energy: -15.138 flat angles C4'-P-C4' energy: -34.831 flat angles P-C4'-P energy: -26.779 tors. eta vs tors. theta energy: -42.910 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 290 Temperature: 1.050000 Total energy: -551.187619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.187619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.187619 (E_RNA) where: Base-Base interactions energy: -391.974 where: short stacking energy: -154.199 Base-Backbone interact. energy: 1.438 local terms energy: -160.651733 where: bonds (distance) C4'-P energy: -39.397 bonds (distance) P-C4' energy: -13.670 flat angles C4'-P-C4' energy: -35.884 flat angles P-C4'-P energy: -26.603 tors. eta vs tors. theta energy: -45.099 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 290 Temperature: 1.100000 Total energy: -549.774495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.774495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.774495 (E_RNA) where: Base-Base interactions energy: -389.417 where: short stacking energy: -148.644 Base-Backbone interact. energy: 1.332 local terms energy: -161.688757 where: bonds (distance) C4'-P energy: -40.108 bonds (distance) P-C4' energy: -15.647 flat angles C4'-P-C4' energy: -35.143 flat angles P-C4'-P energy: -28.974 tors. eta vs tors. theta energy: -41.817 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 290 Temperature: 1.150000 Total energy: -550.776474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.776474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.776474 (E_RNA) where: Base-Base interactions energy: -396.437 where: short stacking energy: -147.933 Base-Backbone interact. energy: 1.403 local terms energy: -155.742810 where: bonds (distance) C4'-P energy: -39.467 bonds (distance) P-C4' energy: -15.414 flat angles C4'-P-C4' energy: -33.351 flat angles P-C4'-P energy: -26.217 tors. eta vs tors. theta energy: -41.294 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 290 Temperature: 1.200000 Total energy: -555.152036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.152036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.152036 (E_RNA) where: Base-Base interactions energy: -398.464 where: short stacking energy: -151.948 Base-Backbone interact. energy: 0.162 local terms energy: -156.849603 where: bonds (distance) C4'-P energy: -38.730 bonds (distance) P-C4' energy: -13.427 flat angles C4'-P-C4' energy: -35.026 flat angles P-C4'-P energy: -28.632 tors. eta vs tors. theta energy: -41.036 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 290 Temperature: 1.250000 Total energy: -548.694446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.694446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.694446 (E_RNA) where: Base-Base interactions energy: -388.567 where: short stacking energy: -149.172 Base-Backbone interact. energy: 1.405 local terms energy: -161.532028 where: bonds (distance) C4'-P energy: -37.861 bonds (distance) P-C4' energy: -15.392 flat angles C4'-P-C4' energy: -36.425 flat angles P-C4'-P energy: -29.795 tors. eta vs tors. theta energy: -42.058 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 290 Temperature: 1.300000 Total energy: -543.570129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.570129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.570129 (E_RNA) where: Base-Base interactions energy: -384.553 where: short stacking energy: -148.018 Base-Backbone interact. energy: 1.302 local terms energy: -160.318679 where: bonds (distance) C4'-P energy: -39.876 bonds (distance) P-C4' energy: -15.191 flat angles C4'-P-C4' energy: -35.639 flat angles P-C4'-P energy: -28.340 tors. eta vs tors. theta energy: -41.272 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 290 Temperature: 1.350000 Total energy: -544.384229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.384229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.384229 (E_RNA) where: Base-Base interactions energy: -386.403 where: short stacking energy: -144.114 Base-Backbone interact. energy: 0.224 local terms energy: -158.205064 where: bonds (distance) C4'-P energy: -37.301 bonds (distance) P-C4' energy: -14.902 flat angles C4'-P-C4' energy: -36.033 flat angles P-C4'-P energy: -29.808 tors. eta vs tors. theta energy: -40.161 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 291 Temperature: 0.900000 Total energy: -565.895852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.895852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.895852 (E_RNA) where: Base-Base interactions energy: -409.992 where: short stacking energy: -149.397 Base-Backbone interact. energy: 2.094 local terms energy: -157.997631 where: bonds (distance) C4'-P energy: -38.800 bonds (distance) P-C4' energy: -15.650 flat angles C4'-P-C4' energy: -32.896 flat angles P-C4'-P energy: -28.442 tors. eta vs tors. theta energy: -42.210 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 291 Temperature: 0.950000 Total energy: -560.820439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.820439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.820439 (E_RNA) where: Base-Base interactions energy: -399.442 where: short stacking energy: -153.402 Base-Backbone interact. energy: 1.443 local terms energy: -162.821686 where: bonds (distance) C4'-P energy: -37.869 bonds (distance) P-C4' energy: -14.967 flat angles C4'-P-C4' energy: -36.658 flat angles P-C4'-P energy: -29.763 tors. eta vs tors. theta energy: -43.565 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 291 Temperature: 1.000000 Total energy: -558.875268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.875268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.875268 (E_RNA) where: Base-Base interactions energy: -395.357 where: short stacking energy: -155.100 Base-Backbone interact. energy: 1.420 local terms energy: -164.937948 where: bonds (distance) C4'-P energy: -39.752 bonds (distance) P-C4' energy: -14.875 flat angles C4'-P-C4' energy: -36.112 flat angles P-C4'-P energy: -27.603 tors. eta vs tors. theta energy: -46.596 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 291 Temperature: 1.050000 Total energy: -556.621482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.621482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.621482 (E_RNA) where: Base-Base interactions energy: -397.042 where: short stacking energy: -154.627 Base-Backbone interact. energy: 1.366 local terms energy: -160.946100 where: bonds (distance) C4'-P energy: -36.958 bonds (distance) P-C4' energy: -15.160 flat angles C4'-P-C4' energy: -35.639 flat angles P-C4'-P energy: -28.448 tors. eta vs tors. theta energy: -44.742 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 291 Temperature: 1.100000 Total energy: -545.890933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.890933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.890933 (E_RNA) where: Base-Base interactions energy: -384.132 where: short stacking energy: -150.354 Base-Backbone interact. energy: 1.350 local terms energy: -163.108998 where: bonds (distance) C4'-P energy: -39.815 bonds (distance) P-C4' energy: -15.392 flat angles C4'-P-C4' energy: -34.894 flat angles P-C4'-P energy: -29.286 tors. eta vs tors. theta energy: -43.722 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 291 Temperature: 1.150000 Total energy: -549.301888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.301888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.301888 (E_RNA) where: Base-Base interactions energy: -391.655 where: short stacking energy: -152.220 Base-Backbone interact. energy: 1.451 local terms energy: -159.097723 where: bonds (distance) C4'-P energy: -39.147 bonds (distance) P-C4' energy: -13.141 flat angles C4'-P-C4' energy: -34.457 flat angles P-C4'-P energy: -27.456 tors. eta vs tors. theta energy: -44.896 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 291 Temperature: 1.200000 Total energy: -551.319421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.319421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.319421 (E_RNA) where: Base-Base interactions energy: -397.867 where: short stacking energy: -145.445 Base-Backbone interact. energy: 1.307 local terms energy: -154.760041 where: bonds (distance) C4'-P energy: -38.378 bonds (distance) P-C4' energy: -14.963 flat angles C4'-P-C4' energy: -33.659 flat angles P-C4'-P energy: -25.913 tors. eta vs tors. theta energy: -41.847 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 291 Temperature: 1.250000 Total energy: -543.575288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.575288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.575288 (E_RNA) where: Base-Base interactions energy: -389.679 where: short stacking energy: -149.989 Base-Backbone interact. energy: 1.443 local terms energy: -155.338552 where: bonds (distance) C4'-P energy: -38.403 bonds (distance) P-C4' energy: -14.381 flat angles C4'-P-C4' energy: -33.077 flat angles P-C4'-P energy: -24.574 tors. eta vs tors. theta energy: -44.904 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 291 Temperature: 1.300000 Total energy: -533.790221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.790221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.790221 (E_RNA) where: Base-Base interactions energy: -381.488 where: short stacking energy: -143.698 Base-Backbone interact. energy: 1.630 local terms energy: -153.932043 where: bonds (distance) C4'-P energy: -37.629 bonds (distance) P-C4' energy: -13.638 flat angles C4'-P-C4' energy: -36.235 flat angles P-C4'-P energy: -25.554 tors. eta vs tors. theta energy: -40.876 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 291 Temperature: 1.350000 Total energy: -548.588149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.588149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.588149 (E_RNA) where: Base-Base interactions energy: -391.509 where: short stacking energy: -148.591 Base-Backbone interact. energy: 1.401 local terms energy: -158.480282 where: bonds (distance) C4'-P energy: -39.512 bonds (distance) P-C4' energy: -14.734 flat angles C4'-P-C4' energy: -32.680 flat angles P-C4'-P energy: -27.972 tors. eta vs tors. theta energy: -43.582 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 292 Temperature: 0.900000 Total energy: -561.112303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.112303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.112303 (E_RNA) where: Base-Base interactions energy: -401.352 where: short stacking energy: -157.427 Base-Backbone interact. energy: 1.454 local terms energy: -161.214196 where: bonds (distance) C4'-P energy: -37.161 bonds (distance) P-C4' energy: -14.353 flat angles C4'-P-C4' energy: -36.794 flat angles P-C4'-P energy: -29.288 tors. eta vs tors. theta energy: -43.617 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 292 Temperature: 0.950000 Total energy: -568.753605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.753605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.753605 (E_RNA) where: Base-Base interactions energy: -413.441 where: short stacking energy: -150.154 Base-Backbone interact. energy: 1.673 local terms energy: -156.985473 where: bonds (distance) C4'-P energy: -38.826 bonds (distance) P-C4' energy: -14.286 flat angles C4'-P-C4' energy: -32.965 flat angles P-C4'-P energy: -29.008 tors. eta vs tors. theta energy: -41.901 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 292 Temperature: 1.000000 Total energy: -558.062990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.062990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.062990 (E_RNA) where: Base-Base interactions energy: -398.202 where: short stacking energy: -153.963 Base-Backbone interact. energy: 1.442 local terms energy: -161.302264 where: bonds (distance) C4'-P energy: -38.635 bonds (distance) P-C4' energy: -13.831 flat angles C4'-P-C4' energy: -36.216 flat angles P-C4'-P energy: -29.246 tors. eta vs tors. theta energy: -43.374 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 292 Temperature: 1.050000 Total energy: -557.841051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.841051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.841051 (E_RNA) where: Base-Base interactions energy: -396.610 where: short stacking energy: -155.203 Base-Backbone interact. energy: 0.793 local terms energy: -162.023672 where: bonds (distance) C4'-P energy: -39.359 bonds (distance) P-C4' energy: -15.399 flat angles C4'-P-C4' energy: -36.118 flat angles P-C4'-P energy: -28.274 tors. eta vs tors. theta energy: -42.873 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 292 Temperature: 1.100000 Total energy: -547.730683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.730683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.730683 (E_RNA) where: Base-Base interactions energy: -392.745 where: short stacking energy: -147.913 Base-Backbone interact. energy: 1.438 local terms energy: -156.424490 where: bonds (distance) C4'-P energy: -38.845 bonds (distance) P-C4' energy: -14.963 flat angles C4'-P-C4' energy: -35.022 flat angles P-C4'-P energy: -27.539 tors. eta vs tors. theta energy: -40.055 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 292 Temperature: 1.150000 Total energy: -542.643394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.643394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.643394 (E_RNA) where: Base-Base interactions energy: -386.139 where: short stacking energy: -150.239 Base-Backbone interact. energy: 1.457 local terms energy: -157.961728 where: bonds (distance) C4'-P energy: -35.352 bonds (distance) P-C4' energy: -14.734 flat angles C4'-P-C4' energy: -36.413 flat angles P-C4'-P energy: -27.700 tors. eta vs tors. theta energy: -43.762 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 292 Temperature: 1.200000 Total energy: -552.789084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.789084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.789084 (E_RNA) where: Base-Base interactions energy: -394.727 where: short stacking energy: -150.376 Base-Backbone interact. energy: 1.411 local terms energy: -159.472747 where: bonds (distance) C4'-P energy: -38.783 bonds (distance) P-C4' energy: -13.396 flat angles C4'-P-C4' energy: -33.450 flat angles P-C4'-P energy: -28.876 tors. eta vs tors. theta energy: -44.967 Dist. restrs. and SS energy: 0.000 (S_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: 292 Temperature: 1.250000 Total energy: -548.032208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.032208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.032208 (E_RNA) where: Base-Base interactions energy: -390.524 where: short stacking energy: -143.129 Base-Backbone interact. energy: 1.433 local terms energy: -158.940812 where: bonds (distance) C4'-P energy: -39.397 bonds (distance) P-C4' energy: -15.160 flat angles C4'-P-C4' energy: -33.740 flat angles P-C4'-P energy: -29.268 tors. eta vs tors. theta energy: -41.377 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 292 Temperature: 1.300000 Total energy: -552.742442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.742442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.742442 (E_RNA) where: Base-Base interactions energy: -396.459 where: short stacking energy: -154.156 Base-Backbone interact. energy: 1.456 local terms energy: -157.739469 where: bonds (distance) C4'-P energy: -37.194 bonds (distance) P-C4' energy: -15.414 flat angles C4'-P-C4' energy: -33.916 flat angles P-C4'-P energy: -26.940 tors. eta vs tors. theta energy: -44.276 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 292 Temperature: 1.350000 Total energy: -542.040738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.040738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.040738 (E_RNA) where: Base-Base interactions energy: -387.765 where: short stacking energy: -150.327 Base-Backbone interact. energy: 1.317 local terms energy: -155.592807 where: bonds (distance) C4'-P energy: -38.925 bonds (distance) P-C4' energy: -15.414 flat angles C4'-P-C4' energy: -35.779 flat angles P-C4'-P energy: -27.010 tors. eta vs tors. theta energy: -38.465 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 293 Temperature: 0.900000 Total energy: -562.819310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.819310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.819310 (E_RNA) where: Base-Base interactions energy: -401.785 where: short stacking energy: -157.194 Base-Backbone interact. energy: 0.283 local terms energy: -161.317455 where: bonds (distance) C4'-P energy: -38.730 bonds (distance) P-C4' energy: -14.480 flat angles C4'-P-C4' energy: -35.464 flat angles P-C4'-P energy: -29.245 tors. eta vs tors. theta energy: -43.399 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 293 Temperature: 0.950000 Total energy: -556.916907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.916907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.916907 (E_RNA) where: Base-Base interactions energy: -398.448 where: short stacking energy: -154.896 Base-Backbone interact. energy: 0.076 local terms energy: -158.544904 where: bonds (distance) C4'-P energy: -36.573 bonds (distance) P-C4' energy: -14.350 flat angles C4'-P-C4' energy: -34.908 flat angles P-C4'-P energy: -29.085 tors. eta vs tors. theta energy: -43.630 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 293 Temperature: 1.000000 Total energy: -564.864743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.864743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.864743 (E_RNA) where: Base-Base interactions energy: -407.097 where: short stacking energy: -149.544 Base-Backbone interact. energy: 1.932 local terms energy: -159.699756 where: bonds (distance) C4'-P energy: -38.837 bonds (distance) P-C4' energy: -15.650 flat angles C4'-P-C4' energy: -34.002 flat angles P-C4'-P energy: -29.197 tors. eta vs tors. theta energy: -42.014 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 293 Temperature: 1.050000 Total energy: -551.060002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.060002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.060002 (E_RNA) where: Base-Base interactions energy: -389.650 where: short stacking energy: -151.542 Base-Backbone interact. energy: 1.444 local terms energy: -162.853117 where: bonds (distance) C4'-P energy: -39.459 bonds (distance) P-C4' energy: -15.188 flat angles C4'-P-C4' energy: -36.711 flat angles P-C4'-P energy: -28.103 tors. eta vs tors. theta energy: -43.393 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 293 Temperature: 1.100000 Total energy: -556.224497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.224497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.224497 (E_RNA) where: Base-Base interactions energy: -394.634 where: short stacking energy: -154.028 Base-Backbone interact. energy: 0.614 local terms energy: -162.204540 where: bonds (distance) C4'-P energy: -39.255 bonds (distance) P-C4' energy: -14.709 flat angles C4'-P-C4' energy: -36.470 flat angles P-C4'-P energy: -29.314 tors. eta vs tors. theta energy: -42.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 293 Temperature: 1.150000 Total energy: -551.963111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.963111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.963111 (E_RNA) where: Base-Base interactions energy: -393.206 where: short stacking energy: -151.363 Base-Backbone interact. energy: 1.356 local terms energy: -160.112972 where: bonds (distance) C4'-P energy: -39.583 bonds (distance) P-C4' energy: -14.352 flat angles C4'-P-C4' energy: -36.850 flat angles P-C4'-P energy: -26.720 tors. eta vs tors. theta energy: -42.607 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 293 Temperature: 1.200000 Total energy: -540.253923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.253923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.253923 (E_RNA) where: Base-Base interactions energy: -382.190 where: short stacking energy: -148.159 Base-Backbone interact. energy: 0.877 local terms energy: -158.941148 where: bonds (distance) C4'-P energy: -39.806 bonds (distance) P-C4' energy: -15.163 flat angles C4'-P-C4' energy: -34.066 flat angles P-C4'-P energy: -28.019 tors. eta vs tors. theta energy: -41.887 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 293 Temperature: 1.250000 Total energy: -541.170367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.170367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.170367 (E_RNA) where: Base-Base interactions energy: -384.181 where: short stacking energy: -144.904 Base-Backbone interact. energy: 1.269 local terms energy: -158.258354 where: bonds (distance) C4'-P energy: -39.752 bonds (distance) P-C4' energy: -15.156 flat angles C4'-P-C4' energy: -34.913 flat angles P-C4'-P energy: -28.507 tors. eta vs tors. theta energy: -39.930 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 293 Temperature: 1.300000 Total energy: -543.438304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.438304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.438304 (E_RNA) where: Base-Base interactions energy: -388.143 where: short stacking energy: -145.211 Base-Backbone interact. energy: 1.357 local terms energy: -156.652249 where: bonds (distance) C4'-P energy: -38.845 bonds (distance) P-C4' energy: -14.089 flat angles C4'-P-C4' energy: -34.943 flat angles P-C4'-P energy: -28.559 tors. eta vs tors. theta energy: -40.216 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 293 Temperature: 1.350000 Total energy: -543.070853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.070853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.070853 (E_RNA) where: Base-Base interactions energy: -383.760 where: short stacking energy: -146.242 Base-Backbone interact. energy: 1.352 local terms energy: -160.662344 where: bonds (distance) C4'-P energy: -39.645 bonds (distance) P-C4' energy: -15.650 flat angles C4'-P-C4' energy: -34.441 flat angles P-C4'-P energy: -26.970 tors. eta vs tors. theta energy: -43.956 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 294 Temperature: 0.900000 Total energy: -560.705413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.705413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.705413 (E_RNA) where: Base-Base interactions energy: -400.200 where: short stacking energy: -154.515 Base-Backbone interact. energy: 1.394 local terms energy: -161.899460 where: bonds (distance) C4'-P energy: -38.845 bonds (distance) P-C4' energy: -14.963 flat angles C4'-P-C4' energy: -35.479 flat angles P-C4'-P energy: -29.734 tors. eta vs tors. theta energy: -42.878 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 294 Temperature: 0.950000 Total energy: -560.272872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.272872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.272872 (E_RNA) where: Base-Base interactions energy: -401.530 where: short stacking energy: -155.517 Base-Backbone interact. energy: -0.040 local terms energy: -158.703194 where: bonds (distance) C4'-P energy: -39.057 bonds (distance) P-C4' energy: -13.620 flat angles C4'-P-C4' energy: -34.318 flat angles P-C4'-P energy: -28.583 tors. eta vs tors. theta energy: -43.126 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 294 Temperature: 1.000000 Total energy: -558.332417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.332417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.332417 (E_RNA) where: Base-Base interactions energy: -397.582 where: short stacking energy: -153.266 Base-Backbone interact. energy: 0.057 local terms energy: -160.807612 where: bonds (distance) C4'-P energy: -38.374 bonds (distance) P-C4' energy: -14.350 flat angles C4'-P-C4' energy: -35.192 flat angles P-C4'-P energy: -29.024 tors. eta vs tors. theta energy: -43.868 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 294 Temperature: 1.050000 Total energy: -563.371149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.371149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.371149 (E_RNA) where: Base-Base interactions energy: -408.573 where: short stacking energy: -152.835 Base-Backbone interact. energy: 2.399 local terms energy: -157.197043 where: bonds (distance) C4'-P energy: -39.131 bonds (distance) P-C4' energy: -15.160 flat angles C4'-P-C4' energy: -34.237 flat angles P-C4'-P energy: -28.341 tors. eta vs tors. theta energy: -40.329 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 294 Temperature: 1.100000 Total energy: -558.723923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.723923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.723923 (E_RNA) where: Base-Base interactions energy: -394.302 where: short stacking energy: -150.517 Base-Backbone interact. energy: -1.227 local terms energy: -163.194979 where: bonds (distance) C4'-P energy: -38.626 bonds (distance) P-C4' energy: -15.184 flat angles C4'-P-C4' energy: -35.779 flat angles P-C4'-P energy: -28.248 tors. eta vs tors. theta energy: -45.358 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 294 Temperature: 1.150000 Total energy: -554.587198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.587198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.587198 (E_RNA) where: Base-Base interactions energy: -397.048 where: short stacking energy: -152.391 Base-Backbone interact. energy: 0.001 local terms energy: -157.540167 where: bonds (distance) C4'-P energy: -39.351 bonds (distance) P-C4' energy: -14.669 flat angles C4'-P-C4' energy: -34.552 flat angles P-C4'-P energy: -26.384 tors. eta vs tors. theta energy: -42.583 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 294 Temperature: 1.200000 Total energy: -547.088665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.088665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.088665 (E_RNA) where: Base-Base interactions energy: -390.583 where: short stacking energy: -152.048 Base-Backbone interact. energy: -0.725 local terms energy: -155.779847 where: bonds (distance) C4'-P energy: -38.764 bonds (distance) P-C4' energy: -12.685 flat angles C4'-P-C4' energy: -34.435 flat angles P-C4'-P energy: -28.124 tors. eta vs tors. theta energy: -41.772 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 294 Temperature: 1.250000 Total energy: -555.934049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.934049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.934049 (E_RNA) where: Base-Base interactions energy: -394.817 where: short stacking energy: -154.269 Base-Backbone interact. energy: 1.283 local terms energy: -162.399948 where: bonds (distance) C4'-P energy: -39.475 bonds (distance) P-C4' energy: -14.350 flat angles C4'-P-C4' energy: -36.185 flat angles P-C4'-P energy: -29.187 tors. eta vs tors. theta energy: -43.203 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 294 Temperature: 1.300000 Total energy: -549.971789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.971789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.971789 (E_RNA) where: Base-Base interactions energy: -389.943 where: short stacking energy: -153.875 Base-Backbone interact. energy: 1.451 local terms energy: -161.479618 where: bonds (distance) C4'-P energy: -38.142 bonds (distance) P-C4' energy: -15.396 flat angles C4'-P-C4' energy: -33.595 flat angles P-C4'-P energy: -28.313 tors. eta vs tors. theta energy: -46.034 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 294 Temperature: 1.350000 Total energy: -536.824633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.824633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.824633 (E_RNA) where: Base-Base interactions energy: -391.436 where: short stacking energy: -152.593 Base-Backbone interact. energy: 1.396 local terms energy: -146.785123 where: bonds (distance) C4'-P energy: -35.136 bonds (distance) P-C4' energy: -11.561 flat angles C4'-P-C4' energy: -32.557 flat angles P-C4'-P energy: -27.151 tors. eta vs tors. theta energy: -40.380 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 295 Temperature: 0.900000 Total energy: -560.783639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.783639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.783639 (E_RNA) where: Base-Base interactions energy: -399.258 where: short stacking energy: -154.845 Base-Backbone interact. energy: 0.094 local terms energy: -161.619910 where: bonds (distance) C4'-P energy: -39.467 bonds (distance) P-C4' energy: -14.927 flat angles C4'-P-C4' energy: -34.491 flat angles P-C4'-P energy: -29.045 tors. eta vs tors. theta energy: -43.690 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 295 Temperature: 0.950000 Total energy: -562.112652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.112652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.112652 (E_RNA) where: Base-Base interactions energy: -398.748 where: short stacking energy: -156.703 Base-Backbone interact. energy: 0.602 local terms energy: -163.966665 where: bonds (distance) C4'-P energy: -39.628 bonds (distance) P-C4' energy: -14.353 flat angles C4'-P-C4' energy: -36.505 flat angles P-C4'-P energy: -29.753 tors. eta vs tors. theta energy: -43.728 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 295 Temperature: 1.000000 Total energy: -556.797646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.797646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.797646 (E_RNA) where: Base-Base interactions energy: -394.221 where: short stacking energy: -154.522 Base-Backbone interact. energy: 1.457 local terms energy: -164.033887 where: bonds (distance) C4'-P energy: -38.925 bonds (distance) P-C4' energy: -15.427 flat angles C4'-P-C4' energy: -36.435 flat angles P-C4'-P energy: -28.764 tors. eta vs tors. theta energy: -44.482 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 295 Temperature: 1.050000 Total energy: -551.558423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.558423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.558423 (E_RNA) where: Base-Base interactions energy: -392.697 where: short stacking energy: -146.972 Base-Backbone interact. energy: 1.428 local terms energy: -160.289285 where: bonds (distance) C4'-P energy: -38.410 bonds (distance) P-C4' energy: -15.421 flat angles C4'-P-C4' energy: -36.472 flat angles P-C4'-P energy: -28.542 tors. eta vs tors. theta energy: -41.444 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 295 Temperature: 1.100000 Total energy: -554.569454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.569454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.569454 (E_RNA) where: Base-Base interactions energy: -394.234 where: short stacking energy: -153.511 Base-Backbone interact. energy: 1.441 local terms energy: -161.776529 where: bonds (distance) C4'-P energy: -35.372 bonds (distance) P-C4' energy: -14.973 flat angles C4'-P-C4' energy: -35.762 flat angles P-C4'-P energy: -28.738 tors. eta vs tors. theta energy: -46.931 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 295 Temperature: 1.150000 Total energy: -552.911816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.911816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.911816 (E_RNA) where: Base-Base interactions energy: -393.616 where: short stacking energy: -155.422 Base-Backbone interact. energy: 1.457 local terms energy: -160.753446 where: bonds (distance) C4'-P energy: -38.014 bonds (distance) P-C4' energy: -14.092 flat angles C4'-P-C4' energy: -35.312 flat angles P-C4'-P energy: -28.596 tors. eta vs tors. theta energy: -44.739 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 295 Temperature: 1.200000 Total energy: -546.820515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.820515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.820515 (E_RNA) where: Base-Base interactions energy: -391.090 where: short stacking energy: -144.240 Base-Backbone interact. energy: 1.418 local terms energy: -157.148588 where: bonds (distance) C4'-P energy: -38.047 bonds (distance) P-C4' energy: -15.414 flat angles C4'-P-C4' energy: -36.011 flat angles P-C4'-P energy: -27.224 tors. eta vs tors. theta energy: -40.452 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 295 Temperature: 1.250000 Total energy: -539.080171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.080171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.080171 (E_RNA) where: Base-Base interactions energy: -385.124 where: short stacking energy: -147.181 Base-Backbone interact. energy: 1.096 local terms energy: -155.051443 where: bonds (distance) C4'-P energy: -38.178 bonds (distance) P-C4' energy: -15.184 flat angles C4'-P-C4' energy: -34.014 flat angles P-C4'-P energy: -27.938 tors. eta vs tors. theta energy: -39.736 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 295 Temperature: 1.300000 Total energy: -546.932720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.932720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.932720 (E_RNA) where: Base-Base interactions energy: -391.446 where: short stacking energy: -141.963 Base-Backbone interact. energy: 2.450 local terms energy: -157.936932 where: bonds (distance) C4'-P energy: -38.543 bonds (distance) P-C4' energy: -14.716 flat angles C4'-P-C4' energy: -36.253 flat angles P-C4'-P energy: -27.772 tors. eta vs tors. theta energy: -40.653 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 295 Temperature: 1.350000 Total energy: -544.174172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.174172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.174172 (E_RNA) where: Base-Base interactions energy: -388.952 where: short stacking energy: -148.957 Base-Backbone interact. energy: 1.444 local terms energy: -156.665294 where: bonds (distance) C4'-P energy: -38.560 bonds (distance) P-C4' energy: -13.360 flat angles C4'-P-C4' energy: -35.856 flat angles P-C4'-P energy: -26.930 tors. eta vs tors. theta energy: -41.960 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 296 Temperature: 0.900000 Total energy: -554.578568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.578568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.578568 (E_RNA) where: Base-Base interactions energy: -397.683 where: short stacking energy: -147.702 Base-Backbone interact. energy: 1.120 local terms energy: -158.015037 where: bonds (distance) C4'-P energy: -38.046 bonds (distance) P-C4' energy: -15.392 flat angles C4'-P-C4' energy: -34.608 flat angles P-C4'-P energy: -28.750 tors. eta vs tors. theta energy: -41.219 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 296 Temperature: 0.950000 Total energy: -555.957894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.957894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.957894 (E_RNA) where: Base-Base interactions energy: -399.431 where: short stacking energy: -145.511 Base-Backbone interact. energy: 1.805 local terms energy: -158.331533 where: bonds (distance) C4'-P energy: -38.916 bonds (distance) P-C4' energy: -14.473 flat angles C4'-P-C4' energy: -35.723 flat angles P-C4'-P energy: -28.210 tors. eta vs tors. theta energy: -41.011 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 296 Temperature: 1.000000 Total energy: -555.832285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.832285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.832285 (E_RNA) where: Base-Base interactions energy: -395.683 where: short stacking energy: -153.900 Base-Backbone interact. energy: 1.455 local terms energy: -161.604267 where: bonds (distance) C4'-P energy: -39.281 bonds (distance) P-C4' energy: -15.650 flat angles C4'-P-C4' energy: -35.391 flat angles P-C4'-P energy: -27.752 tors. eta vs tors. theta energy: -43.530 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 296 Temperature: 1.050000 Total energy: -548.614616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.614616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.614616 (E_RNA) where: Base-Base interactions energy: -387.812 where: short stacking energy: -143.785 Base-Backbone interact. energy: 0.227 local terms energy: -161.030010 where: bonds (distance) C4'-P energy: -39.475 bonds (distance) P-C4' energy: -15.417 flat angles C4'-P-C4' energy: -33.782 flat angles P-C4'-P energy: -28.077 tors. eta vs tors. theta energy: -44.279 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 296 Temperature: 1.100000 Total energy: -551.647081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.647081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.647081 (E_RNA) where: Base-Base interactions energy: -390.260 where: short stacking energy: -152.434 Base-Backbone interact. energy: 1.412 local terms energy: -162.799354 where: bonds (distance) C4'-P energy: -36.714 bonds (distance) P-C4' energy: -15.184 flat angles C4'-P-C4' energy: -35.886 flat angles P-C4'-P energy: -29.280 tors. eta vs tors. theta energy: -45.735 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 296 Temperature: 1.150000 Total energy: -548.703093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.703093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.703093 (E_RNA) where: Base-Base interactions energy: -391.178 where: short stacking energy: -147.702 Base-Backbone interact. energy: 1.449 local terms energy: -158.974137 where: bonds (distance) C4'-P energy: -38.527 bonds (distance) P-C4' energy: -14.346 flat angles C4'-P-C4' energy: -32.552 flat angles P-C4'-P energy: -28.713 tors. eta vs tors. theta energy: -44.836 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 296 Temperature: 1.200000 Total energy: -548.665695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.665695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.665695 (E_RNA) where: Base-Base interactions energy: -388.438 where: short stacking energy: -150.103 Base-Backbone interact. energy: 0.588 local terms energy: -160.815783 where: bonds (distance) C4'-P energy: -39.885 bonds (distance) P-C4' energy: -13.819 flat angles C4'-P-C4' energy: -36.271 flat angles P-C4'-P energy: -29.485 tors. eta vs tors. theta energy: -41.357 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 296 Temperature: 1.250000 Total energy: -546.947143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.947143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.947143 (E_RNA) where: Base-Base interactions energy: -389.610 where: short stacking energy: -144.471 Base-Backbone interact. energy: 1.356 local terms energy: -158.693203 where: bonds (distance) C4'-P energy: -39.015 bonds (distance) P-C4' energy: -14.218 flat angles C4'-P-C4' energy: -34.673 flat angles P-C4'-P energy: -27.527 tors. eta vs tors. theta energy: -43.259 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 296 Temperature: 1.300000 Total energy: -543.283196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.283196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.283196 (E_RNA) where: Base-Base interactions energy: -389.406 where: short stacking energy: -151.437 Base-Backbone interact. energy: 1.417 local terms energy: -155.293920 where: bonds (distance) C4'-P energy: -33.642 bonds (distance) P-C4' energy: -14.737 flat angles C4'-P-C4' energy: -35.520 flat angles P-C4'-P energy: -25.716 tors. eta vs tors. theta energy: -45.679 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 296 Temperature: 1.350000 Total energy: -542.318359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.318359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.318359 (E_RNA) where: Base-Base interactions energy: -390.563 where: short stacking energy: -147.894 Base-Backbone interact. energy: 1.380 local terms energy: -153.135703 where: bonds (distance) C4'-P energy: -34.569 bonds (distance) P-C4' energy: -15.389 flat angles C4'-P-C4' energy: -34.787 flat angles P-C4'-P energy: -25.707 tors. eta vs tors. theta energy: -42.683 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 297 Temperature: 0.900000 Total energy: -554.464645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.464645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.464645 (E_RNA) where: Base-Base interactions energy: -400.709 where: short stacking energy: -147.458 Base-Backbone interact. energy: 1.451 local terms energy: -155.206436 where: bonds (distance) C4'-P energy: -38.809 bonds (distance) P-C4' energy: -12.196 flat angles C4'-P-C4' energy: -34.971 flat angles P-C4'-P energy: -27.609 tors. eta vs tors. theta energy: -41.620 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 297 Temperature: 0.950000 Total energy: -558.892989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.892989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.892989 (E_RNA) where: Base-Base interactions energy: -402.068 where: short stacking energy: -148.677 Base-Backbone interact. energy: 1.392 local terms energy: -158.217591 where: bonds (distance) C4'-P energy: -38.764 bonds (distance) P-C4' energy: -14.144 flat angles C4'-P-C4' energy: -35.109 flat angles P-C4'-P energy: -28.770 tors. eta vs tors. theta energy: -41.431 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 297 Temperature: 1.000000 Total energy: -544.530112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.530112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.530112 (E_RNA) where: Base-Base interactions energy: -387.967 where: short stacking energy: -144.068 Base-Backbone interact. energy: 1.040 local terms energy: -157.603411 where: bonds (distance) C4'-P energy: -38.552 bonds (distance) P-C4' energy: -15.195 flat angles C4'-P-C4' energy: -34.982 flat angles P-C4'-P energy: -28.258 tors. eta vs tors. theta energy: -40.617 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 297 Temperature: 1.050000 Total energy: -559.506641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.506641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.506641 (E_RNA) where: Base-Base interactions energy: -397.770 where: short stacking energy: -153.407 Base-Backbone interact. energy: 0.543 local terms energy: -162.279656 where: bonds (distance) C4'-P energy: -39.876 bonds (distance) P-C4' energy: -13.817 flat angles C4'-P-C4' energy: -35.814 flat angles P-C4'-P energy: -29.646 tors. eta vs tors. theta energy: -43.126 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 297 Temperature: 1.100000 Total energy: -544.998220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.998220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.998220 (E_RNA) where: Base-Base interactions energy: -387.715 where: short stacking energy: -147.091 Base-Backbone interact. energy: 0.564 local terms energy: -157.847444 where: bonds (distance) C4'-P energy: -38.845 bonds (distance) P-C4' energy: -14.501 flat angles C4'-P-C4' energy: -35.591 flat angles P-C4'-P energy: -28.154 tors. eta vs tors. theta energy: -40.756 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 297 Temperature: 1.150000 Total energy: -546.876153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.876153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.876153 (E_RNA) where: Base-Base interactions energy: -392.814 where: short stacking energy: -147.452 Base-Backbone interact. energy: 1.802 local terms energy: -155.864619 where: bonds (distance) C4'-P energy: -39.521 bonds (distance) P-C4' energy: -15.160 flat angles C4'-P-C4' energy: -33.280 flat angles P-C4'-P energy: -25.476 tors. eta vs tors. theta energy: -42.429 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 297 Temperature: 1.200000 Total energy: -545.266985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.266985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.266985 (E_RNA) where: Base-Base interactions energy: -386.475 where: short stacking energy: -150.232 Base-Backbone interact. energy: 1.111 local terms energy: -159.903810 where: bonds (distance) C4'-P energy: -38.932 bonds (distance) P-C4' energy: -15.166 flat angles C4'-P-C4' energy: -35.546 flat angles P-C4'-P energy: -26.729 tors. eta vs tors. theta energy: -43.531 Dist. restrs. and SS energy: 0.000 (S_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: 297 Temperature: 1.250000 Total energy: -547.151698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.151698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.151698 (E_RNA) where: Base-Base interactions energy: -387.572 where: short stacking energy: -153.826 Base-Backbone interact. energy: 1.725 local terms energy: -161.305272 where: bonds (distance) C4'-P energy: -38.294 bonds (distance) P-C4' energy: -15.657 flat angles C4'-P-C4' energy: -34.898 flat angles P-C4'-P energy: -29.553 tors. eta vs tors. theta energy: -42.903 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 297 Temperature: 1.300000 Total energy: -535.792808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.792808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.792808 (E_RNA) where: Base-Base interactions energy: -380.959 where: short stacking energy: -147.502 Base-Backbone interact. energy: 1.818 local terms energy: -156.651360 where: bonds (distance) C4'-P energy: -38.826 bonds (distance) P-C4' energy: -14.473 flat angles C4'-P-C4' energy: -35.517 flat angles P-C4'-P energy: -25.746 tors. eta vs tors. theta energy: -42.090 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 297 Temperature: 1.350000 Total energy: -539.972157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.972157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.972157 (E_RNA) where: Base-Base interactions energy: -386.163 where: short stacking energy: -142.296 Base-Backbone interact. energy: 2.162 local terms energy: -155.971773 where: bonds (distance) C4'-P energy: -39.351 bonds (distance) P-C4' energy: -15.647 flat angles C4'-P-C4' energy: -34.386 flat angles P-C4'-P energy: -26.906 tors. eta vs tors. theta energy: -39.682 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 298 Temperature: 0.900000 Total energy: -564.113451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.113451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.113451 (E_RNA) where: Base-Base interactions energy: -404.489 where: short stacking energy: -146.973 Base-Backbone interact. energy: 0.528 local terms energy: -160.152990 where: bonds (distance) C4'-P energy: -39.661 bonds (distance) P-C4' energy: -14.734 flat angles C4'-P-C4' energy: -36.232 flat angles P-C4'-P energy: -27.848 tors. eta vs tors. theta energy: -41.678 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 298 Temperature: 0.950000 Total energy: -561.496444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.496444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.496444 (E_RNA) where: Base-Base interactions energy: -401.879 where: short stacking energy: -154.436 Base-Backbone interact. energy: 0.218 local terms energy: -159.834764 where: bonds (distance) C4'-P energy: -39.459 bonds (distance) P-C4' energy: -14.498 flat angles C4'-P-C4' energy: -35.379 flat angles P-C4'-P energy: -27.884 tors. eta vs tors. theta energy: -42.616 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 298 Temperature: 1.000000 Total energy: -557.213211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.213211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.213211 (E_RNA) where: Base-Base interactions energy: -398.699 where: short stacking energy: -154.483 Base-Backbone interact. energy: 1.452 local terms energy: -159.966143 where: bonds (distance) C4'-P energy: -39.636 bonds (distance) P-C4' energy: -15.653 flat angles C4'-P-C4' energy: -35.348 flat angles P-C4'-P energy: -27.754 tors. eta vs tors. theta energy: -41.574 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 298 Temperature: 1.050000 Total energy: -553.984208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.984208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.984208 (E_RNA) where: Base-Base interactions energy: -394.291 where: short stacking energy: -151.754 Base-Backbone interact. energy: 1.456 local terms energy: -161.149164 where: bonds (distance) C4'-P energy: -39.351 bonds (distance) P-C4' energy: -14.970 flat angles C4'-P-C4' energy: -34.989 flat angles P-C4'-P energy: -27.981 tors. eta vs tors. theta energy: -43.858 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 298 Temperature: 1.100000 Total energy: -549.147120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.147120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.147120 (E_RNA) where: Base-Base interactions energy: -388.977 where: short stacking energy: -152.713 Base-Backbone interact. energy: 1.379 local terms energy: -161.548313 where: bonds (distance) C4'-P energy: -39.760 bonds (distance) P-C4' energy: -15.657 flat angles C4'-P-C4' energy: -34.696 flat angles P-C4'-P energy: -27.684 tors. eta vs tors. theta energy: -43.751 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 298 Temperature: 1.150000 Total energy: -538.527798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.527798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.527798 (E_RNA) where: Base-Base interactions energy: -386.700 where: short stacking energy: -141.716 Base-Backbone interact. energy: 1.341 local terms energy: -153.168243 where: bonds (distance) C4'-P energy: -39.181 bonds (distance) P-C4' energy: -14.927 flat angles C4'-P-C4' energy: -35.617 flat angles P-C4'-P energy: -25.460 tors. eta vs tors. theta energy: -37.983 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 298 Temperature: 1.200000 Total energy: -541.642318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.642318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.642318 (E_RNA) where: Base-Base interactions energy: -388.624 where: short stacking energy: -146.904 Base-Backbone interact. energy: 1.454 local terms energy: -154.471824 where: bonds (distance) C4'-P energy: -38.018 bonds (distance) P-C4' energy: -13.930 flat angles C4'-P-C4' energy: -36.658 flat angles P-C4'-P energy: -25.481 tors. eta vs tors. theta energy: -40.385 Dist. restrs. and SS energy: 0.000 (S_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: 298 Temperature: 1.250000 Total energy: -549.336432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.336432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.336432 (E_RNA) where: Base-Base interactions energy: -392.538 where: short stacking energy: -149.932 Base-Backbone interact. energy: 1.438 local terms energy: -158.235884 where: bonds (distance) C4'-P energy: -39.139 bonds (distance) P-C4' energy: -14.963 flat angles C4'-P-C4' energy: -33.909 flat angles P-C4'-P energy: -28.515 tors. eta vs tors. theta energy: -41.710 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 298 Temperature: 1.300000 Total energy: -549.288263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.288263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.288263 (E_RNA) where: Base-Base interactions energy: -391.735 where: short stacking energy: -151.126 Base-Backbone interact. energy: -0.324 local terms energy: -157.229383 where: bonds (distance) C4'-P energy: -37.778 bonds (distance) P-C4' energy: -12.626 flat angles C4'-P-C4' energy: -35.478 flat angles P-C4'-P energy: -27.908 tors. eta vs tors. theta energy: -43.439 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 298 Temperature: 1.350000 Total energy: -537.531458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.531458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.531458 (E_RNA) where: Base-Base interactions energy: -384.703 where: short stacking energy: -147.412 Base-Backbone interact. energy: 1.120 local terms energy: -153.949440 where: bonds (distance) C4'-P energy: -39.475 bonds (distance) P-C4' energy: -14.734 flat angles C4'-P-C4' energy: -35.967 flat angles P-C4'-P energy: -25.099 tors. eta vs tors. theta energy: -38.674 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 299 Temperature: 0.900000 Total energy: -560.262136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.262136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.262136 (E_RNA) where: Base-Base interactions energy: -403.909 where: short stacking energy: -147.015 Base-Backbone interact. energy: 1.416 local terms energy: -157.769569 where: bonds (distance) C4'-P energy: -39.405 bonds (distance) P-C4' energy: -13.982 flat angles C4'-P-C4' energy: -35.628 flat angles P-C4'-P energy: -27.423 tors. eta vs tors. theta energy: -41.331 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 299 Temperature: 0.950000 Total energy: -558.189975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.189975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.189975 (E_RNA) where: Base-Base interactions energy: -398.881 where: short stacking energy: -152.199 Base-Backbone interact. energy: 1.817 local terms energy: -161.126066 where: bonds (distance) C4'-P energy: -39.289 bonds (distance) P-C4' energy: -15.650 flat angles C4'-P-C4' energy: -33.882 flat angles P-C4'-P energy: -28.191 tors. eta vs tors. theta energy: -44.114 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 299 Temperature: 1.000000 Total energy: -549.373768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.373768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.373768 (E_RNA) where: Base-Base interactions energy: -394.125 where: short stacking energy: -141.830 Base-Backbone interact. energy: 1.406 local terms energy: -156.655123 where: bonds (distance) C4'-P energy: -39.139 bonds (distance) P-C4' energy: -14.346 flat angles C4'-P-C4' energy: -33.904 flat angles P-C4'-P energy: -27.913 tors. eta vs tors. theta energy: -41.352 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 299 Temperature: 1.050000 Total energy: -548.822992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.822992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.822992 (E_RNA) where: Base-Base interactions energy: -392.470 where: short stacking energy: -154.975 Base-Backbone interact. energy: 1.344 local terms energy: -157.696603 where: bonds (distance) C4'-P energy: -38.109 bonds (distance) P-C4' energy: -14.927 flat angles C4'-P-C4' energy: -35.669 flat angles P-C4'-P energy: -26.723 tors. eta vs tors. theta energy: -42.269 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 299 Temperature: 1.100000 Total energy: -553.514907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.514907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.514907 (E_RNA) where: Base-Base interactions energy: -393.993 where: short stacking energy: -146.345 Base-Backbone interact. energy: 0.506 local terms energy: -160.027918 where: bonds (distance) C4'-P energy: -38.436 bonds (distance) P-C4' energy: -13.930 flat angles C4'-P-C4' energy: -36.190 flat angles P-C4'-P energy: -27.731 tors. eta vs tors. theta energy: -43.741 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 299 Temperature: 1.150000 Total energy: -548.614228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.614228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.614228 (E_RNA) where: Base-Base interactions energy: -396.620 where: short stacking energy: -147.272 Base-Backbone interact. energy: 3.637 local terms energy: -155.631632 where: bonds (distance) C4'-P energy: -37.931 bonds (distance) P-C4' energy: -15.650 flat angles C4'-P-C4' energy: -35.329 flat angles P-C4'-P energy: -26.934 tors. eta vs tors. theta energy: -39.788 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 299 Temperature: 1.200000 Total energy: -541.743646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.743646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.743646 (E_RNA) where: Base-Base interactions energy: -388.720 where: short stacking energy: -143.245 Base-Backbone interact. energy: 1.451 local terms energy: -154.474648 where: bonds (distance) C4'-P energy: -38.837 bonds (distance) P-C4' energy: -14.963 flat angles C4'-P-C4' energy: -34.690 flat angles P-C4'-P energy: -27.532 tors. eta vs tors. theta energy: -38.453 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 299 Temperature: 1.250000 Total energy: -555.028351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.028351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.028351 (E_RNA) where: Base-Base interactions energy: -398.005 where: short stacking energy: -153.512 Base-Backbone interact. energy: 2.816 local terms energy: -159.839351 where: bonds (distance) C4'-P energy: -39.235 bonds (distance) P-C4' energy: -15.156 flat angles C4'-P-C4' energy: -34.384 flat angles P-C4'-P energy: -29.062 tors. eta vs tors. theta energy: -42.002 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 299 Temperature: 1.300000 Total energy: -544.663743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.663743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.663743 (E_RNA) where: Base-Base interactions energy: -390.729 where: short stacking energy: -151.885 Base-Backbone interact. energy: 1.434 local terms energy: -155.368432 where: bonds (distance) C4'-P energy: -38.630 bonds (distance) P-C4' energy: -15.389 flat angles C4'-P-C4' energy: -31.120 flat angles P-C4'-P energy: -28.684 tors. eta vs tors. theta energy: -41.545 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 299 Temperature: 1.350000 Total energy: -537.962644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.962644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.962644 (E_RNA) where: Base-Base interactions energy: -381.988 where: short stacking energy: -143.689 Base-Backbone interact. energy: 1.417 local terms energy: -157.392105 where: bonds (distance) C4'-P energy: -39.139 bonds (distance) P-C4' energy: -13.370 flat angles C4'-P-C4' energy: -36.436 flat angles P-C4'-P energy: -28.619 tors. eta vs tors. theta energy: -39.828 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 300 Temperature: 0.900000 Total energy: -561.713406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.713406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.713406 (E_RNA) where: Base-Base interactions energy: -405.578 where: short stacking energy: -149.234 Base-Backbone interact. energy: 1.342 local terms energy: -157.478036 where: bonds (distance) C4'-P energy: -39.591 bonds (distance) P-C4' energy: -14.620 flat angles C4'-P-C4' energy: -35.232 flat angles P-C4'-P energy: -27.465 tors. eta vs tors. theta energy: -40.569 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 300 Temperature: 0.950000 Total energy: -552.852007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.852007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.852007 (E_RNA) where: Base-Base interactions energy: -392.804 where: short stacking energy: -152.876 Base-Backbone interact. energy: 1.448 local terms energy: -161.495699 where: bonds (distance) C4'-P energy: -38.693 bonds (distance) P-C4' energy: -15.653 flat angles C4'-P-C4' energy: -35.476 flat angles P-C4'-P energy: -29.383 tors. eta vs tors. theta energy: -42.289 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 300 Temperature: 1.000000 Total energy: -550.524149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.524149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.524149 (E_RNA) where: Base-Base interactions energy: -398.987 where: short stacking energy: -149.909 Base-Backbone interact. energy: 1.455 local terms energy: -152.992077 where: bonds (distance) C4'-P energy: -38.597 bonds (distance) P-C4' energy: -13.381 flat angles C4'-P-C4' energy: -32.362 flat angles P-C4'-P energy: -27.388 tors. eta vs tors. theta energy: -41.263 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 300 Temperature: 1.050000 Total energy: -549.495348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.495348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.495348 (E_RNA) where: Base-Base interactions energy: -397.002 where: short stacking energy: -147.821 Base-Backbone interact. energy: 1.449 local terms energy: -153.942438 where: bonds (distance) C4'-P energy: -37.737 bonds (distance) P-C4' energy: -14.377 flat angles C4'-P-C4' energy: -36.333 flat angles P-C4'-P energy: -22.690 tors. eta vs tors. theta energy: -42.806 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 300 Temperature: 1.100000 Total energy: -548.454416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.454416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.454416 (E_RNA) where: Base-Base interactions energy: -390.072 where: short stacking energy: -146.869 Base-Backbone interact. energy: 1.886 local terms energy: -160.267611 where: bonds (distance) C4'-P energy: -39.397 bonds (distance) P-C4' energy: -13.043 flat angles C4'-P-C4' energy: -35.830 flat angles P-C4'-P energy: -28.058 tors. eta vs tors. theta energy: -43.940 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 300 Temperature: 1.150000 Total energy: -537.136843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.136843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.136843 (E_RNA) where: Base-Base interactions energy: -382.011 where: short stacking energy: -146.030 Base-Backbone interact. energy: 1.997 local terms energy: -157.122679 where: bonds (distance) C4'-P energy: -38.349 bonds (distance) P-C4' energy: -15.421 flat angles C4'-P-C4' energy: -35.654 flat angles P-C4'-P energy: -27.716 tors. eta vs tors. theta energy: -39.983 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 300 Temperature: 1.200000 Total energy: -554.647013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.647013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.647013 (E_RNA) where: Base-Base interactions energy: -397.512 where: short stacking energy: -151.641 Base-Backbone interact. energy: 1.044 local terms energy: -158.178636 where: bonds (distance) C4'-P energy: -39.066 bonds (distance) P-C4' energy: -15.184 flat angles C4'-P-C4' energy: -34.871 flat angles P-C4'-P energy: -25.684 tors. eta vs tors. theta energy: -43.374 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 300 Temperature: 1.250000 Total energy: -541.427099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.427099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.427099 (E_RNA) where: Base-Base interactions energy: -388.937 where: short stacking energy: -143.775 Base-Backbone interact. energy: 1.443 local terms energy: -153.933176 where: bonds (distance) C4'-P energy: -38.961 bonds (distance) P-C4' energy: -14.501 flat angles C4'-P-C4' energy: -32.112 flat angles P-C4'-P energy: -28.679 tors. eta vs tors. theta energy: -39.681 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 300 Temperature: 1.300000 Total energy: -547.220901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.220901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.220901 (E_RNA) where: Base-Base interactions energy: -395.183 where: short stacking energy: -152.832 Base-Backbone interact. energy: 1.452 local terms energy: -153.489897 where: bonds (distance) C4'-P energy: -34.391 bonds (distance) P-C4' energy: -14.114 flat angles C4'-P-C4' energy: -36.263 flat angles P-C4'-P energy: -23.959 tors. eta vs tors. theta energy: -44.764 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 300 Temperature: 1.350000 Total energy: -539.523378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.523378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.523378 (E_RNA) where: Base-Base interactions energy: -386.192 where: short stacking energy: -143.584 Base-Backbone interact. energy: 1.366 local terms energy: -154.697506 where: bonds (distance) C4'-P energy: -37.630 bonds (distance) P-C4' energy: -14.617 flat angles C4'-P-C4' energy: -34.830 flat angles P-C4'-P energy: -27.024 tors. eta vs tors. theta energy: -40.597 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 301 Temperature: 0.900000 Total energy: -562.025851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.025851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.025851 (E_RNA) where: Base-Base interactions energy: -405.379 where: short stacking energy: -147.735 Base-Backbone interact. energy: 1.382 local terms energy: -158.028283 where: bonds (distance) C4'-P energy: -39.227 bonds (distance) P-C4' energy: -14.967 flat angles C4'-P-C4' energy: -36.342 flat angles P-C4'-P energy: -26.617 tors. eta vs tors. theta energy: -40.876 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 301 Temperature: 0.950000 Total energy: -551.946270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.946270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.946270 (E_RNA) where: Base-Base interactions energy: -394.935 where: short stacking energy: -147.909 Base-Backbone interact. energy: 1.440 local terms energy: -158.451894 where: bonds (distance) C4'-P energy: -39.111 bonds (distance) P-C4' energy: -14.215 flat angles C4'-P-C4' energy: -34.402 flat angles P-C4'-P energy: -29.284 tors. eta vs tors. theta energy: -41.439 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 301 Temperature: 1.000000 Total energy: -548.578428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.578428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.578428 (E_RNA) where: Base-Base interactions energy: -390.029 where: short stacking energy: -150.681 Base-Backbone interact. energy: 1.453 local terms energy: -160.002161 where: bonds (distance) C4'-P energy: -38.738 bonds (distance) P-C4' energy: -13.440 flat angles C4'-P-C4' energy: -35.092 flat angles P-C4'-P energy: -29.802 tors. eta vs tors. theta energy: -42.931 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 301 Temperature: 1.050000 Total energy: -546.619680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.619680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.619680 (E_RNA) where: Base-Base interactions energy: -390.452 where: short stacking energy: -148.290 Base-Backbone interact. energy: 1.447 local terms energy: -157.614064 where: bonds (distance) C4'-P energy: -39.885 bonds (distance) P-C4' energy: -12.518 flat angles C4'-P-C4' energy: -35.813 flat angles P-C4'-P energy: -28.326 tors. eta vs tors. theta energy: -41.072 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 301 Temperature: 1.100000 Total energy: -552.980089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.980089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.980089 (E_RNA) where: Base-Base interactions energy: -393.108 where: short stacking energy: -154.029 Base-Backbone interact. energy: 1.425 local terms energy: -161.297398 where: bonds (distance) C4'-P energy: -39.289 bonds (distance) P-C4' energy: -15.184 flat angles C4'-P-C4' energy: -34.739 flat angles P-C4'-P energy: -27.863 tors. eta vs tors. theta energy: -44.222 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 301 Temperature: 1.150000 Total energy: -548.574929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.574929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.574929 (E_RNA) where: Base-Base interactions energy: -392.536 where: short stacking energy: -145.273 Base-Backbone interact. energy: 2.360 local terms energy: -158.398714 where: bonds (distance) C4'-P energy: -37.691 bonds (distance) P-C4' energy: -14.089 flat angles C4'-P-C4' energy: -35.593 flat angles P-C4'-P energy: -28.567 tors. eta vs tors. theta energy: -42.459 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 301 Temperature: 1.200000 Total energy: -542.748630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.748630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.748630 (E_RNA) where: Base-Base interactions energy: -387.236 where: short stacking energy: -140.725 Base-Backbone interact. energy: 1.422 local terms energy: -156.934880 where: bonds (distance) C4'-P energy: -39.367 bonds (distance) P-C4' energy: -15.135 flat angles C4'-P-C4' energy: -35.302 flat angles P-C4'-P energy: -28.669 tors. eta vs tors. theta energy: -38.461 Dist. restrs. and SS energy: 0.000 (S_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: 301 Temperature: 1.250000 Total energy: -548.604352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.604352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.604352 (E_RNA) where: Base-Base interactions energy: -392.708 where: short stacking energy: -152.305 Base-Backbone interact. energy: 1.453 local terms energy: -157.349238 where: bonds (distance) C4'-P energy: -38.866 bonds (distance) P-C4' energy: -14.737 flat angles C4'-P-C4' energy: -35.325 flat angles P-C4'-P energy: -25.358 tors. eta vs tors. theta energy: -43.063 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 301 Temperature: 1.300000 Total energy: -543.247882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.247882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.247882 (E_RNA) where: Base-Base interactions energy: -387.070 where: short stacking energy: -147.674 Base-Backbone interact. energy: 1.455 local terms energy: -157.632260 where: bonds (distance) C4'-P energy: -39.351 bonds (distance) P-C4' energy: -15.131 flat angles C4'-P-C4' energy: -32.323 flat angles P-C4'-P energy: -28.534 tors. eta vs tors. theta energy: -42.293 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 301 Temperature: 1.350000 Total energy: -549.995016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.995016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.995016 (E_RNA) where: Base-Base interactions energy: -395.600 where: short stacking energy: -147.027 Base-Backbone interact. energy: 1.391 local terms energy: -155.785769 where: bonds (distance) C4'-P energy: -35.534 bonds (distance) P-C4' energy: -15.417 flat angles C4'-P-C4' energy: -34.437 flat angles P-C4'-P energy: -28.479 tors. eta vs tors. theta energy: -41.918 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 302 Temperature: 0.900000 Total energy: -551.771508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.771508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.771508 (E_RNA) where: Base-Base interactions energy: -391.675 where: short stacking energy: -146.471 Base-Backbone interact. energy: 0.965 local terms energy: -161.060821 where: bonds (distance) C4'-P energy: -39.467 bonds (distance) P-C4' energy: -15.396 flat angles C4'-P-C4' energy: -34.864 flat angles P-C4'-P energy: -28.003 tors. eta vs tors. theta energy: -43.331 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 302 Temperature: 0.950000 Total energy: -562.538574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.538574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.538574 (E_RNA) where: Base-Base interactions energy: -404.015 where: short stacking energy: -149.834 Base-Backbone interact. energy: 1.432 local terms energy: -159.954796 where: bonds (distance) C4'-P energy: -39.483 bonds (distance) P-C4' energy: -15.160 flat angles C4'-P-C4' energy: -35.921 flat angles P-C4'-P energy: -27.406 tors. eta vs tors. theta energy: -41.985 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 302 Temperature: 1.000000 Total energy: -550.578663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.578663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.578663 (E_RNA) where: Base-Base interactions energy: -390.471 where: short stacking energy: -148.425 Base-Backbone interact. energy: 1.448 local terms energy: -161.555117 where: bonds (distance) C4'-P energy: -39.885 bonds (distance) P-C4' energy: -15.417 flat angles C4'-P-C4' energy: -36.750 flat angles P-C4'-P energy: -27.902 tors. eta vs tors. theta energy: -41.601 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 302 Temperature: 1.050000 Total energy: -550.103786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.103786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.103786 (E_RNA) where: Base-Base interactions energy: -393.518 where: short stacking energy: -149.279 Base-Backbone interact. energy: 1.444 local terms energy: -158.029426 where: bonds (distance) C4'-P energy: -38.407 bonds (distance) P-C4' energy: -14.092 flat angles C4'-P-C4' energy: -35.982 flat angles P-C4'-P energy: -27.099 tors. eta vs tors. theta energy: -42.450 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 302 Temperature: 1.100000 Total energy: -552.355014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.355014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.355014 (E_RNA) where: Base-Base interactions energy: -395.981 where: short stacking energy: -152.903 Base-Backbone interact. energy: 1.408 local terms energy: -157.782188 where: bonds (distance) C4'-P energy: -39.173 bonds (distance) P-C4' energy: -14.970 flat angles C4'-P-C4' energy: -33.847 flat angles P-C4'-P energy: -28.531 tors. eta vs tors. theta energy: -41.262 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 302 Temperature: 1.150000 Total energy: -543.353777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.353777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.353777 (E_RNA) where: Base-Base interactions energy: -385.448 where: short stacking energy: -144.771 Base-Backbone interact. energy: 1.083 local terms energy: -158.988469 where: bonds (distance) C4'-P energy: -39.297 bonds (distance) P-C4' energy: -14.868 flat angles C4'-P-C4' energy: -33.659 flat angles P-C4'-P energy: -29.202 tors. eta vs tors. theta energy: -41.963 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 302 Temperature: 1.200000 Total energy: -538.432645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.432645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.432645 (E_RNA) where: Base-Base interactions energy: -384.440 where: short stacking energy: -151.518 Base-Backbone interact. energy: 1.600 local terms energy: -155.592514 where: bonds (distance) C4'-P energy: -37.024 bonds (distance) P-C4' energy: -15.650 flat angles C4'-P-C4' energy: -33.770 flat angles P-C4'-P energy: -28.365 tors. eta vs tors. theta energy: -40.783 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 302 Temperature: 1.250000 Total energy: -545.580998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.580998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.580998 (E_RNA) where: Base-Base interactions energy: -387.876 where: short stacking energy: -152.872 Base-Backbone interact. energy: 1.312 local terms energy: -159.017787 where: bonds (distance) C4'-P energy: -37.931 bonds (distance) P-C4' energy: -15.414 flat angles C4'-P-C4' energy: -36.021 flat angles P-C4'-P energy: -27.878 tors. eta vs tors. theta energy: -41.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 302 Temperature: 1.300000 Total energy: -540.507052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.507052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.507052 (E_RNA) where: Base-Base interactions energy: -381.277 where: short stacking energy: -145.357 Base-Backbone interact. energy: 1.448 local terms energy: -160.677620 where: bonds (distance) C4'-P energy: -39.769 bonds (distance) P-C4' energy: -15.414 flat angles C4'-P-C4' energy: -35.923 flat angles P-C4'-P energy: -28.608 tors. eta vs tors. theta energy: -40.963 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 302 Temperature: 1.350000 Total energy: -543.337003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.337003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.337003 (E_RNA) where: Base-Base interactions energy: -386.119 where: short stacking energy: -147.184 Base-Backbone interact. energy: 1.618 local terms energy: -158.835667 where: bonds (distance) C4'-P energy: -38.170 bonds (distance) P-C4' energy: -14.243 flat angles C4'-P-C4' energy: -35.533 flat angles P-C4'-P energy: -29.142 tors. eta vs tors. theta energy: -41.747 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 303 Temperature: 0.900000 Total energy: -555.747777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.747777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.747777 (E_RNA) where: Base-Base interactions energy: -394.413 where: short stacking energy: -154.920 Base-Backbone interact. energy: 1.401 local terms energy: -162.736366 where: bonds (distance) C4'-P energy: -39.876 bonds (distance) P-C4' energy: -15.396 flat angles C4'-P-C4' energy: -35.796 flat angles P-C4'-P energy: -28.817 tors. eta vs tors. theta energy: -42.852 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 303 Temperature: 0.950000 Total energy: -554.246437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.246437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.246437 (E_RNA) where: Base-Base interactions energy: -397.817 where: short stacking energy: -149.456 Base-Backbone interact. energy: 1.430 local terms energy: -157.859651 where: bonds (distance) C4'-P energy: -38.614 bonds (distance) P-C4' energy: -15.389 flat angles C4'-P-C4' energy: -33.280 flat angles P-C4'-P energy: -28.071 tors. eta vs tors. theta energy: -42.506 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 303 Temperature: 1.000000 Total energy: -553.000888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.000888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.000888 (E_RNA) where: Base-Base interactions energy: -394.990 where: short stacking energy: -149.404 Base-Backbone interact. energy: 1.398 local terms energy: -159.408551 where: bonds (distance) C4'-P energy: -39.131 bonds (distance) P-C4' energy: -15.184 flat angles C4'-P-C4' energy: -35.704 flat angles P-C4'-P energy: -28.225 tors. eta vs tors. theta energy: -41.164 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 303 Temperature: 1.050000 Total energy: -558.015098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.015098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.015098 (E_RNA) where: Base-Base interactions energy: -397.882 where: short stacking energy: -152.775 Base-Backbone interact. energy: 1.424 local terms energy: -161.557017 where: bonds (distance) C4'-P energy: -39.483 bonds (distance) P-C4' energy: -15.181 flat angles C4'-P-C4' energy: -35.987 flat angles P-C4'-P energy: -27.777 tors. eta vs tors. theta energy: -43.129 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 303 Temperature: 1.100000 Total energy: -547.587270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.587270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.587270 (E_RNA) where: Base-Base interactions energy: -391.577 where: short stacking energy: -150.338 Base-Backbone interact. energy: 1.457 local terms energy: -157.467139 where: bonds (distance) C4'-P energy: -37.256 bonds (distance) P-C4' energy: -14.967 flat angles C4'-P-C4' energy: -33.374 flat angles P-C4'-P energy: -27.834 tors. eta vs tors. theta energy: -44.037 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 303 Temperature: 1.150000 Total energy: -548.015925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.015925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.015925 (E_RNA) where: Base-Base interactions energy: -396.236 where: short stacking energy: -142.674 Base-Backbone interact. energy: 2.259 local terms energy: -154.038522 where: bonds (distance) C4'-P energy: -38.800 bonds (distance) P-C4' energy: -13.789 flat angles C4'-P-C4' energy: -35.544 flat angles P-C4'-P energy: -28.759 tors. eta vs tors. theta energy: -37.147 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 303 Temperature: 1.200000 Total energy: -549.718219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.718219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.718219 (E_RNA) where: Base-Base interactions energy: -389.380 where: short stacking energy: -152.303 Base-Backbone interact. energy: 1.457 local terms energy: -161.794759 where: bonds (distance) C4'-P energy: -39.760 bonds (distance) P-C4' energy: -13.725 flat angles C4'-P-C4' energy: -35.017 flat angles P-C4'-P energy: -26.537 tors. eta vs tors. theta energy: -46.754 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 303 Temperature: 1.250000 Total energy: -540.067223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.067223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.067223 (E_RNA) where: Base-Base interactions energy: -388.454 where: short stacking energy: -151.280 Base-Backbone interact. energy: 1.452 local terms energy: -153.064752 where: bonds (distance) C4'-P energy: -37.931 bonds (distance) P-C4' energy: -12.166 flat angles C4'-P-C4' energy: -33.236 flat angles P-C4'-P energy: -28.204 tors. eta vs tors. theta energy: -41.528 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 303 Temperature: 1.300000 Total energy: -535.792554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.792554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.792554 (E_RNA) where: Base-Base interactions energy: -379.579 where: short stacking energy: -140.179 Base-Backbone interact. energy: 1.352 local terms energy: -157.565535 where: bonds (distance) C4'-P energy: -39.752 bonds (distance) P-C4' energy: -15.657 flat angles C4'-P-C4' energy: -34.319 flat angles P-C4'-P energy: -28.297 tors. eta vs tors. theta energy: -39.541 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 303 Temperature: 1.350000 Total energy: -535.420892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.420892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.420892 (E_RNA) where: Base-Base interactions energy: -382.207 where: short stacking energy: -138.233 Base-Backbone interact. energy: 1.002 local terms energy: -154.215552 where: bonds (distance) C4'-P energy: -37.816 bonds (distance) P-C4' energy: -14.498 flat angles C4'-P-C4' energy: -35.433 flat angles P-C4'-P energy: -26.236 tors. eta vs tors. theta energy: -40.233 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 304 Temperature: 0.900000 Total energy: -554.166751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.166751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.166751 (E_RNA) where: Base-Base interactions energy: -391.294 where: short stacking energy: -154.137 Base-Backbone interact. energy: 1.107 local terms energy: -163.979688 where: bonds (distance) C4'-P energy: -39.032 bonds (distance) P-C4' energy: -14.641 flat angles C4'-P-C4' energy: -36.097 flat angles P-C4'-P energy: -27.695 tors. eta vs tors. theta energy: -46.515 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 304 Temperature: 0.950000 Total energy: -563.224504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.224504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.224504 (E_RNA) where: Base-Base interactions energy: -404.000 where: short stacking energy: -152.989 Base-Backbone interact. energy: 1.442 local terms energy: -160.666966 where: bonds (distance) C4'-P energy: -39.467 bonds (distance) P-C4' energy: -15.160 flat angles C4'-P-C4' energy: -34.062 flat angles P-C4'-P energy: -29.313 tors. eta vs tors. theta energy: -42.665 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 304 Temperature: 1.000000 Total energy: -554.550526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.550526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.550526 (E_RNA) where: Base-Base interactions energy: -398.461 where: short stacking energy: -148.084 Base-Backbone interact. energy: 1.456 local terms energy: -157.545698 where: bonds (distance) C4'-P energy: -39.475 bonds (distance) P-C4' energy: -15.184 flat angles C4'-P-C4' energy: -35.664 flat angles P-C4'-P energy: -23.422 tors. eta vs tors. theta energy: -43.800 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 304 Temperature: 1.050000 Total energy: -551.635461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.635461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.635461 (E_RNA) where: Base-Base interactions energy: -392.591 where: short stacking energy: -154.063 Base-Backbone interact. energy: 1.257 local terms energy: -160.301817 where: bonds (distance) C4'-P energy: -39.521 bonds (distance) P-C4' energy: -13.951 flat angles C4'-P-C4' energy: -35.388 flat angles P-C4'-P energy: -27.784 tors. eta vs tors. theta energy: -43.658 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 304 Temperature: 1.100000 Total energy: -545.981869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.981869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.981869 (E_RNA) where: Base-Base interactions energy: -387.975 where: short stacking energy: -144.040 Base-Backbone interact. energy: 1.454 local terms energy: -159.461117 where: bonds (distance) C4'-P energy: -39.661 bonds (distance) P-C4' energy: -15.650 flat angles C4'-P-C4' energy: -34.429 flat angles P-C4'-P energy: -28.967 tors. eta vs tors. theta energy: -40.754 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 304 Temperature: 1.150000 Total energy: -548.388995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.388995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.388995 (E_RNA) where: Base-Base interactions energy: -390.481 where: short stacking energy: -149.049 Base-Backbone interact. energy: 1.328 local terms energy: -159.236587 where: bonds (distance) C4'-P energy: -39.066 bonds (distance) P-C4' energy: -13.856 flat angles C4'-P-C4' energy: -35.111 flat angles P-C4'-P energy: -29.790 tors. eta vs tors. theta energy: -41.415 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 304 Temperature: 1.200000 Total energy: -544.617310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.617310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.617310 (E_RNA) where: Base-Base interactions energy: -384.865 where: short stacking energy: -149.184 Base-Backbone interact. energy: 1.451 local terms energy: -161.204169 where: bonds (distance) C4'-P energy: -38.010 bonds (distance) P-C4' energy: -15.647 flat angles C4'-P-C4' energy: -35.825 flat angles P-C4'-P energy: -28.556 tors. eta vs tors. theta energy: -43.167 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 304 Temperature: 1.250000 Total energy: -544.429012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.429012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.429012 (E_RNA) where: Base-Base interactions energy: -386.654 where: short stacking energy: -149.402 Base-Backbone interact. energy: 0.766 local terms energy: -158.540593 where: bonds (distance) C4'-P energy: -39.139 bonds (distance) P-C4' energy: -14.286 flat angles C4'-P-C4' energy: -36.625 flat angles P-C4'-P energy: -27.095 tors. eta vs tors. theta energy: -41.394 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 304 Temperature: 1.300000 Total energy: -538.981812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.981812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.981812 (E_RNA) where: Base-Base interactions energy: -382.914 where: short stacking energy: -144.213 Base-Backbone interact. energy: 1.254 local terms energy: -157.321783 where: bonds (distance) C4'-P energy: -38.233 bonds (distance) P-C4' energy: -14.967 flat angles C4'-P-C4' energy: -34.839 flat angles P-C4'-P energy: -27.969 tors. eta vs tors. theta energy: -41.313 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 304 Temperature: 1.350000 Total energy: -538.756424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.756424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.756424 (E_RNA) where: Base-Base interactions energy: -384.501 where: short stacking energy: -145.200 Base-Backbone interact. energy: 1.345 local terms energy: -155.600234 where: bonds (distance) C4'-P energy: -37.753 bonds (distance) P-C4' energy: -14.076 flat angles C4'-P-C4' energy: -34.759 flat angles P-C4'-P energy: -28.291 tors. eta vs tors. theta energy: -40.721 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 305 Temperature: 0.900000 Total energy: -559.880149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.880149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.880149 (E_RNA) where: Base-Base interactions energy: -402.300 where: short stacking energy: -145.470 Base-Backbone interact. energy: 0.154 local terms energy: -157.733923 where: bonds (distance) C4'-P energy: -36.934 bonds (distance) P-C4' energy: -14.480 flat angles C4'-P-C4' energy: -35.572 flat angles P-C4'-P energy: -28.771 tors. eta vs tors. theta energy: -41.977 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 305 Temperature: 0.950000 Total energy: -552.980753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.980753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.980753 (E_RNA) where: Base-Base interactions energy: -393.882 where: short stacking energy: -155.424 Base-Backbone interact. energy: 1.355 local terms energy: -160.454041 where: bonds (distance) C4'-P energy: -39.255 bonds (distance) P-C4' energy: -14.092 flat angles C4'-P-C4' energy: -35.580 flat angles P-C4'-P energy: -27.829 tors. eta vs tors. theta energy: -43.698 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 305 Temperature: 1.000000 Total energy: -558.706243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.706243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.706243 (E_RNA) where: Base-Base interactions energy: -399.222 where: short stacking energy: -152.019 Base-Backbone interact. energy: 1.445 local terms energy: -160.929167 where: bonds (distance) C4'-P energy: -37.745 bonds (distance) P-C4' energy: -15.650 flat angles C4'-P-C4' energy: -35.630 flat angles P-C4'-P energy: -28.361 tors. eta vs tors. theta energy: -43.543 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 305 Temperature: 1.050000 Total energy: -550.438704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.438704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.438704 (E_RNA) where: Base-Base interactions energy: -393.720 where: short stacking energy: -147.869 Base-Backbone interact. energy: 1.173 local terms energy: -157.891872 where: bonds (distance) C4'-P energy: -39.111 bonds (distance) P-C4' energy: -14.712 flat angles C4'-P-C4' energy: -36.033 flat angles P-C4'-P energy: -27.611 tors. eta vs tors. theta energy: -40.424 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 305 Temperature: 1.100000 Total energy: -549.831429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.831429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.831429 (E_RNA) where: Base-Base interactions energy: -389.530 where: short stacking energy: -153.129 Base-Backbone interact. energy: 1.382 local terms energy: -161.682661 where: bonds (distance) C4'-P energy: -39.984 bonds (distance) P-C4' energy: -14.963 flat angles C4'-P-C4' energy: -35.105 flat angles P-C4'-P energy: -28.009 tors. eta vs tors. theta energy: -43.621 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 305 Temperature: 1.150000 Total energy: -543.585673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.585673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.585673 (E_RNA) where: Base-Base interactions energy: -388.811 where: short stacking energy: -151.664 Base-Backbone interact. energy: 1.432 local terms energy: -156.206951 where: bonds (distance) C4'-P energy: -37.595 bonds (distance) P-C4' energy: -15.647 flat angles C4'-P-C4' energy: -34.980 flat angles P-C4'-P energy: -26.713 tors. eta vs tors. theta energy: -41.272 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 305 Temperature: 1.200000 Total energy: -553.247081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.247081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.247081 (E_RNA) where: Base-Base interactions energy: -392.679 where: short stacking energy: -145.005 Base-Backbone interact. energy: 1.406 local terms energy: -161.973515 where: bonds (distance) C4'-P energy: -38.738 bonds (distance) P-C4' energy: -15.424 flat angles C4'-P-C4' energy: -35.742 flat angles P-C4'-P energy: -29.330 tors. eta vs tors. theta energy: -42.740 Dist. restrs. and SS energy: 0.000 (S_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: 305 Temperature: 1.250000 Total energy: -544.461228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.461228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.461228 (E_RNA) where: Base-Base interactions energy: -389.823 where: short stacking energy: -143.461 Base-Backbone interact. energy: 1.238 local terms energy: -155.876289 where: bonds (distance) C4'-P energy: -39.023 bonds (distance) P-C4' energy: -12.998 flat angles C4'-P-C4' energy: -35.692 flat angles P-C4'-P energy: -27.299 tors. eta vs tors. theta energy: -40.864 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 305 Temperature: 1.300000 Total energy: -549.759615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.759615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.759615 (E_RNA) where: Base-Base interactions energy: -392.814 where: short stacking energy: -155.187 Base-Backbone interact. energy: 1.254 local terms energy: -158.199658 where: bonds (distance) C4'-P energy: -38.630 bonds (distance) P-C4' energy: -14.737 flat angles C4'-P-C4' energy: -34.641 flat angles P-C4'-P energy: -27.454 tors. eta vs tors. theta energy: -42.738 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 305 Temperature: 1.350000 Total energy: -541.728205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.728205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.728205 (E_RNA) where: Base-Base interactions energy: -389.658 where: short stacking energy: -142.344 Base-Backbone interact. energy: 1.373 local terms energy: -153.443186 where: bonds (distance) C4'-P energy: -37.897 bonds (distance) P-C4' energy: -15.135 flat angles C4'-P-C4' energy: -36.716 flat angles P-C4'-P energy: -26.989 tors. eta vs tors. theta energy: -36.705 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 306 Temperature: 0.900000 Total energy: -554.826537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.826537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.826537 (E_RNA) where: Base-Base interactions energy: -393.611 where: short stacking energy: -156.018 Base-Backbone interact. energy: 1.351 local terms energy: -162.565954 where: bonds (distance) C4'-P energy: -38.320 bonds (distance) P-C4' energy: -14.952 flat angles C4'-P-C4' energy: -36.308 flat angles P-C4'-P energy: -29.155 tors. eta vs tors. theta energy: -43.831 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 306 Temperature: 0.950000 Total energy: -558.214485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.214485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.214485 (E_RNA) where: Base-Base interactions energy: -401.668 where: short stacking energy: -149.447 Base-Backbone interact. energy: 1.321 local terms energy: -157.867176 where: bonds (distance) C4'-P energy: -37.559 bonds (distance) P-C4' energy: -14.117 flat angles C4'-P-C4' energy: -35.324 flat angles P-C4'-P energy: -28.788 tors. eta vs tors. theta energy: -42.080 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 306 Temperature: 1.000000 Total energy: -546.300584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.300584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.300584 (E_RNA) where: Base-Base interactions energy: -391.152 where: short stacking energy: -149.542 Base-Backbone interact. energy: 1.452 local terms energy: -156.600552 where: bonds (distance) C4'-P energy: -38.730 bonds (distance) P-C4' energy: -14.218 flat angles C4'-P-C4' energy: -36.377 flat angles P-C4'-P energy: -25.603 tors. eta vs tors. theta energy: -41.673 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 306 Temperature: 1.050000 Total energy: -560.126962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.126962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.126962 (E_RNA) where: Base-Base interactions energy: -404.755 where: short stacking energy: -148.673 Base-Backbone interact. energy: 1.621 local terms energy: -156.992642 where: bonds (distance) C4'-P energy: -38.187 bonds (distance) P-C4' energy: -15.417 flat angles C4'-P-C4' energy: -34.504 flat angles P-C4'-P energy: -28.260 tors. eta vs tors. theta energy: -40.625 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 306 Temperature: 1.100000 Total energy: -549.445450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.445450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.445450 (E_RNA) where: Base-Base interactions energy: -395.222 where: short stacking energy: -152.393 Base-Backbone interact. energy: 1.415 local terms energy: -155.638232 where: bonds (distance) C4'-P energy: -38.995 bonds (distance) P-C4' energy: -15.156 flat angles C4'-P-C4' energy: -35.770 flat angles P-C4'-P energy: -24.934 tors. eta vs tors. theta energy: -40.783 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 306 Temperature: 1.150000 Total energy: -551.905474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.905474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.905474 (E_RNA) where: Base-Base interactions energy: -393.647 where: short stacking energy: -152.224 Base-Backbone interact. energy: 1.451 local terms energy: -159.709271 where: bonds (distance) C4'-P energy: -39.459 bonds (distance) P-C4' energy: -13.955 flat angles C4'-P-C4' energy: -36.435 flat angles P-C4'-P energy: -27.168 tors. eta vs tors. theta energy: -42.694 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 306 Temperature: 1.200000 Total energy: -552.853553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.853553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.853553 (E_RNA) where: Base-Base interactions energy: -394.715 where: short stacking energy: -146.355 Base-Backbone interact. energy: 1.952 local terms energy: -160.090408 where: bonds (distance) C4'-P energy: -39.335 bonds (distance) P-C4' energy: -15.389 flat angles C4'-P-C4' energy: -35.867 flat angles P-C4'-P energy: -28.529 tors. eta vs tors. theta energy: -40.971 Dist. restrs. and SS energy: 0.000 (S_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: 306 Temperature: 1.250000 Total energy: -549.877795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.877795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.877795 (E_RNA) where: Base-Base interactions energy: -394.287 where: short stacking energy: -145.556 Base-Backbone interact. energy: 1.281 local terms energy: -156.872207 where: bonds (distance) C4'-P energy: -39.574 bonds (distance) P-C4' energy: -15.650 flat angles C4'-P-C4' energy: -33.788 flat angles P-C4'-P energy: -27.500 tors. eta vs tors. theta energy: -40.360 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 306 Temperature: 1.300000 Total energy: -540.287207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.287207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.287207 (E_RNA) where: Base-Base interactions energy: -387.026 where: short stacking energy: -152.456 Base-Backbone interact. energy: 1.641 local terms energy: -154.902265 where: bonds (distance) C4'-P energy: -38.316 bonds (distance) P-C4' energy: -12.765 flat angles C4'-P-C4' energy: -35.951 flat angles P-C4'-P energy: -23.111 tors. eta vs tors. theta energy: -44.759 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 306 Temperature: 1.350000 Total energy: -538.715630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.715630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.715630 (E_RNA) where: Base-Base interactions energy: -384.467 where: short stacking energy: -146.581 Base-Backbone interact. energy: 1.448 local terms energy: -155.696470 where: bonds (distance) C4'-P energy: -38.001 bonds (distance) P-C4' energy: -14.476 flat angles C4'-P-C4' energy: -34.636 flat angles P-C4'-P energy: -27.382 tors. eta vs tors. theta energy: -41.202 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 307 Temperature: 0.900000 Total energy: -554.619799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.619799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.619799 (E_RNA) where: Base-Base interactions energy: -393.955 where: short stacking energy: -153.573 Base-Backbone interact. energy: 1.456 local terms energy: -162.121141 where: bonds (distance) C4'-P energy: -39.769 bonds (distance) P-C4' energy: -14.927 flat angles C4'-P-C4' energy: -35.031 flat angles P-C4'-P energy: -28.415 tors. eta vs tors. theta energy: -43.979 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 307 Temperature: 0.950000 Total energy: -550.453842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.453842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.453842 (E_RNA) where: Base-Base interactions energy: -393.472 where: short stacking energy: -151.386 Base-Backbone interact. energy: 2.179 local terms energy: -159.161381 where: bonds (distance) C4'-P energy: -37.547 bonds (distance) P-C4' energy: -15.421 flat angles C4'-P-C4' energy: -35.062 flat angles P-C4'-P energy: -29.137 tors. eta vs tors. theta energy: -41.995 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 307 Temperature: 1.000000 Total energy: -553.512356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.512356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.512356 (E_RNA) where: Base-Base interactions energy: -393.433 where: short stacking energy: -156.131 Base-Backbone interact. energy: 1.442 local terms energy: -161.522077 where: bonds (distance) C4'-P energy: -38.109 bonds (distance) P-C4' energy: -12.163 flat angles C4'-P-C4' energy: -37.152 flat angles P-C4'-P energy: -29.102 tors. eta vs tors. theta energy: -44.996 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 307 Temperature: 1.050000 Total energy: -556.241965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.241965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.241965 (E_RNA) where: Base-Base interactions energy: -398.534 where: short stacking energy: -151.841 Base-Backbone interact. energy: 1.417 local terms energy: -159.124462 where: bonds (distance) C4'-P energy: -37.567 bonds (distance) P-C4' energy: -15.160 flat angles C4'-P-C4' energy: -34.664 flat angles P-C4'-P energy: -27.442 tors. eta vs tors. theta energy: -44.292 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 307 Temperature: 1.100000 Total energy: -546.302444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.302444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.302444 (E_RNA) where: Base-Base interactions energy: -388.427 where: short stacking energy: -150.884 Base-Backbone interact. energy: 2.486 local terms energy: -160.361148 where: bonds (distance) C4'-P energy: -38.597 bonds (distance) P-C4' energy: -15.653 flat angles C4'-P-C4' energy: -34.637 flat angles P-C4'-P energy: -28.105 tors. eta vs tors. theta energy: -43.368 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 307 Temperature: 1.150000 Total energy: -543.515470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.515470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.515470 (E_RNA) where: Base-Base interactions energy: -386.861 where: short stacking energy: -149.071 Base-Backbone interact. energy: 0.329 local terms energy: -156.983984 where: bonds (distance) C4'-P energy: -38.730 bonds (distance) P-C4' energy: -14.092 flat angles C4'-P-C4' energy: -35.409 flat angles P-C4'-P energy: -26.804 tors. eta vs tors. theta energy: -41.949 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 307 Temperature: 1.200000 Total energy: -553.258158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.258158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.258158 (E_RNA) where: Base-Base interactions energy: -397.248 where: short stacking energy: -145.382 Base-Backbone interact. energy: 1.975 local terms energy: -157.985688 where: bonds (distance) C4'-P energy: -38.730 bonds (distance) P-C4' energy: -12.330 flat angles C4'-P-C4' energy: -36.042 flat angles P-C4'-P energy: -28.464 tors. eta vs tors. theta energy: -42.420 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 307 Temperature: 1.250000 Total energy: -546.027556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.027556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.027556 (E_RNA) where: Base-Base interactions energy: -391.532 where: short stacking energy: -150.810 Base-Backbone interact. energy: 1.453 local terms energy: -155.948729 where: bonds (distance) C4'-P energy: -38.796 bonds (distance) P-C4' energy: -13.884 flat angles C4'-P-C4' energy: -33.329 flat angles P-C4'-P energy: -26.580 tors. eta vs tors. theta energy: -43.360 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 307 Temperature: 1.300000 Total energy: -545.718011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.718011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.718011 (E_RNA) where: Base-Base interactions energy: -387.404 where: short stacking energy: -149.260 Base-Backbone interact. energy: 1.444 local terms energy: -159.757527 where: bonds (distance) C4'-P energy: -40.001 bonds (distance) P-C4' energy: -14.963 flat angles C4'-P-C4' energy: -36.115 flat angles P-C4'-P energy: -27.757 tors. eta vs tors. theta energy: -40.923 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 307 Temperature: 1.350000 Total energy: -544.282868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.282868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.282868 (E_RNA) where: Base-Base interactions energy: -385.133 where: short stacking energy: -148.876 Base-Backbone interact. energy: 1.454 local terms energy: -160.603709 where: bonds (distance) C4'-P energy: -39.769 bonds (distance) P-C4' energy: -15.650 flat angles C4'-P-C4' energy: -34.440 flat angles P-C4'-P energy: -28.762 tors. eta vs tors. theta energy: -41.983 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 308 Temperature: 0.900000 Total energy: -556.990397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.990397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.990397 (E_RNA) where: Base-Base interactions energy: -394.899 where: short stacking energy: -154.799 Base-Backbone interact. energy: 1.390 local terms energy: -163.482169 where: bonds (distance) C4'-P energy: -39.699 bonds (distance) P-C4' energy: -14.871 flat angles C4'-P-C4' energy: -36.453 flat angles P-C4'-P energy: -28.247 tors. eta vs tors. theta energy: -44.212 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 308 Temperature: 0.950000 Total energy: -554.465135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.465135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.465135 (E_RNA) where: Base-Base interactions energy: -392.909 where: short stacking energy: -154.605 Base-Backbone interact. energy: 1.578 local terms energy: -163.133492 where: bonds (distance) C4'-P energy: -38.837 bonds (distance) P-C4' energy: -15.392 flat angles C4'-P-C4' energy: -36.393 flat angles P-C4'-P energy: -28.302 tors. eta vs tors. theta energy: -44.209 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 308 Temperature: 1.000000 Total energy: -547.275801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.275801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.275801 (E_RNA) where: Base-Base interactions energy: -389.556 where: short stacking energy: -144.984 Base-Backbone interact. energy: 1.451 local terms energy: -159.170787 where: bonds (distance) C4'-P energy: -39.066 bonds (distance) P-C4' energy: -13.367 flat angles C4'-P-C4' energy: -35.547 flat angles P-C4'-P energy: -27.263 tors. eta vs tors. theta energy: -43.929 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 308 Temperature: 1.050000 Total energy: -556.612874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.612874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.612874 (E_RNA) where: Base-Base interactions energy: -393.471 where: short stacking energy: -152.253 Base-Backbone interact. energy: 1.450 local terms energy: -164.591325 where: bonds (distance) C4'-P energy: -38.614 bonds (distance) P-C4' energy: -14.642 flat angles C4'-P-C4' energy: -36.165 flat angles P-C4'-P energy: -28.545 tors. eta vs tors. theta energy: -46.626 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 308 Temperature: 1.100000 Total energy: -555.607279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.607279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.607279 (E_RNA) where: Base-Base interactions energy: -397.900 where: short stacking energy: -154.971 Base-Backbone interact. energy: 1.454 local terms energy: -159.161681 where: bonds (distance) C4'-P energy: -37.078 bonds (distance) P-C4' energy: -14.712 flat angles C4'-P-C4' energy: -35.388 flat angles P-C4'-P energy: -28.756 tors. eta vs tors. theta energy: -43.227 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 308 Temperature: 1.150000 Total energy: -548.497203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.497203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.497203 (E_RNA) where: Base-Base interactions energy: -390.075 where: short stacking energy: -151.046 Base-Backbone interact. energy: 1.757 local terms energy: -160.179202 where: bonds (distance) C4'-P energy: -38.925 bonds (distance) P-C4' energy: -15.417 flat angles C4'-P-C4' energy: -35.313 flat angles P-C4'-P energy: -26.236 tors. eta vs tors. theta energy: -44.287 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 308 Temperature: 1.200000 Total energy: -545.600539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.600539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.600539 (E_RNA) where: Base-Base interactions energy: -386.803 where: short stacking energy: -149.088 Base-Backbone interact. energy: 1.363 local terms energy: -160.160299 where: bonds (distance) C4'-P energy: -39.227 bonds (distance) P-C4' energy: -15.392 flat angles C4'-P-C4' energy: -36.043 flat angles P-C4'-P energy: -29.695 tors. eta vs tors. theta energy: -39.802 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 308 Temperature: 1.250000 Total energy: -548.091793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.091793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.091793 (E_RNA) where: Base-Base interactions energy: -392.351 where: short stacking energy: -154.245 Base-Backbone interact. energy: 1.452 local terms energy: -157.192657 where: bonds (distance) C4'-P energy: -38.995 bonds (distance) P-C4' energy: -12.262 flat angles C4'-P-C4' energy: -35.041 flat angles P-C4'-P energy: -28.262 tors. eta vs tors. theta energy: -42.633 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 308 Temperature: 1.300000 Total energy: -552.921514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.921514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.921514 (E_RNA) where: Base-Base interactions energy: -398.124 where: short stacking energy: -150.865 Base-Backbone interact. energy: 3.346 local terms energy: -158.143611 where: bonds (distance) C4'-P energy: -37.255 bonds (distance) P-C4' energy: -14.114 flat angles C4'-P-C4' energy: -34.998 flat angles P-C4'-P energy: -28.590 tors. eta vs tors. theta energy: -43.187 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 308 Temperature: 1.350000 Total energy: -531.736335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.736335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.736335 (E_RNA) where: Base-Base interactions energy: -380.127 where: short stacking energy: -143.886 Base-Backbone interact. energy: 1.364 local terms energy: -152.973127 where: bonds (distance) C4'-P energy: -35.074 bonds (distance) P-C4' energy: -15.417 flat angles C4'-P-C4' energy: -32.829 flat angles P-C4'-P energy: -27.366 tors. eta vs tors. theta energy: -42.287 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 309 Temperature: 0.900000 Total energy: -555.596262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.596262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.596262 (E_RNA) where: Base-Base interactions energy: -393.726 where: short stacking energy: -151.851 Base-Backbone interact. energy: 1.424 local terms energy: -163.293706 where: bonds (distance) C4'-P energy: -39.475 bonds (distance) P-C4' energy: -15.650 flat angles C4'-P-C4' energy: -36.681 flat angles P-C4'-P energy: -29.608 tors. eta vs tors. theta energy: -41.879 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 309 Temperature: 0.950000 Total energy: -558.177173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.177173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.177173 (E_RNA) where: Base-Base interactions energy: -396.283 where: short stacking energy: -153.125 Base-Backbone interact. energy: 0.538 local terms energy: -162.432123 where: bonds (distance) C4'-P energy: -40.117 bonds (distance) P-C4' energy: -15.156 flat angles C4'-P-C4' energy: -35.305 flat angles P-C4'-P energy: -27.174 tors. eta vs tors. theta energy: -44.680 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 309 Temperature: 1.000000 Total energy: -555.770241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.770241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.770241 (E_RNA) where: Base-Base interactions energy: -394.378 where: short stacking energy: -153.881 Base-Backbone interact. energy: 1.343 local terms energy: -162.735191 where: bonds (distance) C4'-P energy: -39.467 bonds (distance) P-C4' energy: -15.160 flat angles C4'-P-C4' energy: -35.061 flat angles P-C4'-P energy: -28.923 tors. eta vs tors. theta energy: -44.125 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 309 Temperature: 1.050000 Total energy: -557.904421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.904421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.904421 (E_RNA) where: Base-Base interactions energy: -394.584 where: short stacking energy: -155.557 Base-Backbone interact. energy: 1.403 local terms energy: -164.723811 where: bonds (distance) C4'-P energy: -39.806 bonds (distance) P-C4' energy: -14.952 flat angles C4'-P-C4' energy: -35.832 flat angles P-C4'-P energy: -28.814 tors. eta vs tors. theta energy: -45.320 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 309 Temperature: 1.100000 Total energy: -557.460605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.460605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.460605 (E_RNA) where: Base-Base interactions energy: -396.178 where: short stacking energy: -153.188 Base-Backbone interact. energy: 1.385 local terms energy: -162.667667 where: bonds (distance) C4'-P energy: -38.730 bonds (distance) P-C4' energy: -14.283 flat angles C4'-P-C4' energy: -35.533 flat angles P-C4'-P energy: -28.650 tors. eta vs tors. theta energy: -45.472 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 309 Temperature: 1.150000 Total energy: -555.588000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.588000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.588000 (E_RNA) where: Base-Base interactions energy: -393.005 where: short stacking energy: -155.163 Base-Backbone interact. energy: 1.375 local terms energy: -163.958065 where: bonds (distance) C4'-P energy: -38.382 bonds (distance) P-C4' energy: -15.160 flat angles C4'-P-C4' energy: -36.378 flat angles P-C4'-P energy: -28.608 tors. eta vs tors. theta energy: -45.431 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 309 Temperature: 1.200000 Total energy: -552.271527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.271527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.271527 (E_RNA) where: Base-Base interactions energy: -393.708 where: short stacking energy: -151.557 Base-Backbone interact. energy: 1.454 local terms energy: -160.017455 where: bonds (distance) C4'-P energy: -38.398 bonds (distance) P-C4' energy: -15.650 flat angles C4'-P-C4' energy: -34.348 flat angles P-C4'-P energy: -28.918 tors. eta vs tors. theta energy: -42.703 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 309 Temperature: 1.250000 Total energy: -540.725779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.725779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.725779 (E_RNA) where: Base-Base interactions energy: -385.232 where: short stacking energy: -147.001 Base-Backbone interact. energy: 1.413 local terms energy: -156.906728 where: bonds (distance) C4'-P energy: -38.987 bonds (distance) P-C4' energy: -15.417 flat angles C4'-P-C4' energy: -33.914 flat angles P-C4'-P energy: -29.477 tors. eta vs tors. theta energy: -39.112 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 309 Temperature: 1.300000 Total energy: -544.343425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.343425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.343425 (E_RNA) where: Base-Base interactions energy: -385.403 where: short stacking energy: -146.237 Base-Backbone interact. energy: -0.521 local terms energy: -158.419161 where: bonds (distance) C4'-P energy: -38.899 bonds (distance) P-C4' energy: -15.184 flat angles C4'-P-C4' energy: -34.532 flat angles P-C4'-P energy: -28.698 tors. eta vs tors. theta energy: -41.106 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 309 Temperature: 1.350000 Total energy: -544.595543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.595543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.595543 (E_RNA) where: Base-Base interactions energy: -390.448 where: short stacking energy: -151.124 Base-Backbone interact. energy: 1.454 local terms energy: -155.600962 where: bonds (distance) C4'-P energy: -36.022 bonds (distance) P-C4' energy: -14.638 flat angles C4'-P-C4' energy: -36.131 flat angles P-C4'-P energy: -27.346 tors. eta vs tors. theta energy: -41.463 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 310 Temperature: 0.900000 Total energy: -558.619508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.619508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.619508 (E_RNA) where: Base-Base interactions energy: -396.815 where: short stacking energy: -155.152 Base-Backbone interact. energy: 1.455 local terms energy: -163.259206 where: bonds (distance) C4'-P energy: -39.769 bonds (distance) P-C4' energy: -14.080 flat angles C4'-P-C4' energy: -36.314 flat angles P-C4'-P energy: -28.812 tors. eta vs tors. theta energy: -44.285 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 310 Temperature: 0.950000 Total energy: -553.397976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.397976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.397976 (E_RNA) where: Base-Base interactions energy: -394.796 where: short stacking energy: -149.837 Base-Backbone interact. energy: 1.450 local terms energy: -160.052896 where: bonds (distance) C4'-P energy: -39.165 bonds (distance) P-C4' energy: -15.650 flat angles C4'-P-C4' energy: -36.710 flat angles P-C4'-P energy: -25.672 tors. eta vs tors. theta energy: -42.856 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 310 Temperature: 1.000000 Total energy: -555.008793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.008793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.008793 (E_RNA) where: Base-Base interactions energy: -394.653 where: short stacking energy: -155.153 Base-Backbone interact. energy: 1.408 local terms energy: -161.763343 where: bonds (distance) C4'-P energy: -38.494 bonds (distance) P-C4' energy: -13.564 flat angles C4'-P-C4' energy: -36.249 flat angles P-C4'-P energy: -29.444 tors. eta vs tors. theta energy: -44.012 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 310 Temperature: 1.050000 Total energy: -554.722067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.722067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.722067 (E_RNA) where: Base-Base interactions energy: -394.366 where: short stacking energy: -158.692 Base-Backbone interact. energy: 1.755 local terms energy: -162.111348 where: bonds (distance) C4'-P energy: -38.490 bonds (distance) P-C4' energy: -14.952 flat angles C4'-P-C4' energy: -35.079 flat angles P-C4'-P energy: -28.185 tors. eta vs tors. theta energy: -45.406 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 310 Temperature: 1.100000 Total energy: -556.976840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.976840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.976840 (E_RNA) where: Base-Base interactions energy: -396.865 where: short stacking energy: -153.620 Base-Backbone interact. energy: 1.452 local terms energy: -161.563227 where: bonds (distance) C4'-P energy: -37.351 bonds (distance) P-C4' energy: -15.135 flat angles C4'-P-C4' energy: -35.446 flat angles P-C4'-P energy: -27.947 tors. eta vs tors. theta energy: -45.684 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 310 Temperature: 1.150000 Total energy: -544.753077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.753077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.753077 (E_RNA) where: Base-Base interactions energy: -388.882 where: short stacking energy: -147.824 Base-Backbone interact. energy: 1.440 local terms energy: -157.310501 where: bonds (distance) C4'-P energy: -38.294 bonds (distance) P-C4' energy: -14.730 flat angles C4'-P-C4' energy: -34.170 flat angles P-C4'-P energy: -25.944 tors. eta vs tors. theta energy: -44.173 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 310 Temperature: 1.200000 Total energy: -548.107945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.107945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.107945 (E_RNA) where: Base-Base interactions energy: -388.591 where: short stacking energy: -150.382 Base-Backbone interact. energy: 1.096 local terms energy: -160.613039 where: bonds (distance) C4'-P energy: -38.684 bonds (distance) P-C4' energy: -15.163 flat angles C4'-P-C4' energy: -34.379 flat angles P-C4'-P energy: -28.792 tors. eta vs tors. theta energy: -43.595 Dist. restrs. and SS energy: 0.000 (S_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: 310 Temperature: 1.250000 Total energy: -545.616787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.616787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.616787 (E_RNA) where: Base-Base interactions energy: -386.848 where: short stacking energy: -148.776 Base-Backbone interact. energy: 1.499 local terms energy: -160.267981 where: bonds (distance) C4'-P energy: -37.868 bonds (distance) P-C4' energy: -15.650 flat angles C4'-P-C4' energy: -35.419 flat angles P-C4'-P energy: -28.574 tors. eta vs tors. theta energy: -42.757 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 310 Temperature: 1.300000 Total energy: -542.093750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.093750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.093750 (E_RNA) where: Base-Base interactions energy: -383.696 where: short stacking energy: -146.829 Base-Backbone interact. energy: 1.447 local terms energy: -159.844751 where: bonds (distance) C4'-P energy: -39.876 bonds (distance) P-C4' energy: -12.653 flat angles C4'-P-C4' energy: -35.917 flat angles P-C4'-P energy: -29.087 tors. eta vs tors. theta energy: -42.311 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 310 Temperature: 1.350000 Total energy: -547.380986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.380986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.380986 (E_RNA) where: Base-Base interactions energy: -394.629 where: short stacking energy: -154.003 Base-Backbone interact. energy: 1.427 local terms energy: -154.178911 where: bonds (distance) C4'-P energy: -36.652 bonds (distance) P-C4' energy: -15.184 flat angles C4'-P-C4' energy: -34.201 flat angles P-C4'-P energy: -26.414 tors. eta vs tors. theta energy: -41.728 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 311 Temperature: 0.900000 Total energy: -556.383239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.383239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.383239 (E_RNA) where: Base-Base interactions energy: -398.255 where: short stacking energy: -155.157 Base-Backbone interact. energy: 1.441 local terms energy: -159.569171 where: bonds (distance) C4'-P energy: -39.413 bonds (distance) P-C4' energy: -14.737 flat angles C4'-P-C4' energy: -33.659 flat angles P-C4'-P energy: -28.024 tors. eta vs tors. theta energy: -43.736 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 311 Temperature: 0.950000 Total energy: -557.405438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.405438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.405438 (E_RNA) where: Base-Base interactions energy: -396.256 where: short stacking energy: -155.652 Base-Backbone interact. energy: 1.647 local terms energy: -162.795875 where: bonds (distance) C4'-P energy: -39.289 bonds (distance) P-C4' energy: -15.417 flat angles C4'-P-C4' energy: -36.363 flat angles P-C4'-P energy: -28.683 tors. eta vs tors. theta energy: -43.044 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 311 Temperature: 1.000000 Total energy: -555.581810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.581810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.581810 (E_RNA) where: Base-Base interactions energy: -395.154 where: short stacking energy: -156.108 Base-Backbone interact. energy: 1.309 local terms energy: -161.737035 where: bonds (distance) C4'-P energy: -39.049 bonds (distance) P-C4' energy: -14.709 flat angles C4'-P-C4' energy: -35.717 flat angles P-C4'-P energy: -28.171 tors. eta vs tors. theta energy: -44.091 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 311 Temperature: 1.050000 Total energy: -554.096068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.096068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.096068 (E_RNA) where: Base-Base interactions energy: -395.933 where: short stacking energy: -150.033 Base-Backbone interact. energy: 1.387 local terms energy: -159.549423 where: bonds (distance) C4'-P energy: -39.459 bonds (distance) P-C4' energy: -14.734 flat angles C4'-P-C4' energy: -36.235 flat angles P-C4'-P energy: -26.946 tors. eta vs tors. theta energy: -42.176 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 311 Temperature: 1.100000 Total energy: -554.638759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.638759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.638759 (E_RNA) where: Base-Base interactions energy: -395.809 where: short stacking energy: -153.496 Base-Backbone interact. energy: 1.383 local terms energy: -160.212605 where: bonds (distance) C4'-P energy: -38.586 bonds (distance) P-C4' energy: -14.967 flat angles C4'-P-C4' energy: -34.477 flat angles P-C4'-P energy: -27.802 tors. eta vs tors. theta energy: -44.381 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 311 Temperature: 1.150000 Total energy: -543.565785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.565785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.565785 (E_RNA) where: Base-Base interactions energy: -388.390 where: short stacking energy: -145.362 Base-Backbone interact. energy: 1.135 local terms energy: -156.310665 where: bonds (distance) C4'-P energy: -38.043 bonds (distance) P-C4' energy: -13.884 flat angles C4'-P-C4' energy: -34.815 flat angles P-C4'-P energy: -25.031 tors. eta vs tors. theta energy: -44.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 311 Temperature: 1.200000 Total energy: -544.762913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.762913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.762913 (E_RNA) where: Base-Base interactions energy: -388.961 where: short stacking energy: -141.349 Base-Backbone interact. energy: 2.162 local terms energy: -157.963611 where: bonds (distance) C4'-P energy: -39.173 bonds (distance) P-C4' energy: -15.163 flat angles C4'-P-C4' energy: -36.097 flat angles P-C4'-P energy: -28.778 tors. eta vs tors. theta energy: -38.752 Dist. restrs. and SS energy: 0.000 (S_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: 311 Temperature: 1.250000 Total energy: -550.594353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.594353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.594353 (E_RNA) where: Base-Base interactions energy: -392.665 where: short stacking energy: -152.405 Base-Backbone interact. energy: 0.818 local terms energy: -158.747221 where: bonds (distance) C4'-P energy: -36.713 bonds (distance) P-C4' energy: -14.973 flat angles C4'-P-C4' energy: -36.075 flat angles P-C4'-P energy: -28.104 tors. eta vs tors. theta energy: -42.882 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 311 Temperature: 1.300000 Total energy: -539.994346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.994346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.994346 (E_RNA) where: Base-Base interactions energy: -385.338 where: short stacking energy: -146.461 Base-Backbone interact. energy: 1.451 local terms energy: -156.107681 where: bonds (distance) C4'-P energy: -39.023 bonds (distance) P-C4' energy: -15.135 flat angles C4'-P-C4' energy: -33.763 flat angles P-C4'-P energy: -26.707 tors. eta vs tors. theta energy: -41.479 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 311 Temperature: 1.350000 Total energy: -546.553636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.553636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.553636 (E_RNA) where: Base-Base interactions energy: -387.692 where: short stacking energy: -149.282 Base-Backbone interact. energy: 1.567 local terms energy: -160.429143 where: bonds (distance) C4'-P energy: -39.537 bonds (distance) P-C4' energy: -15.160 flat angles C4'-P-C4' energy: -34.810 flat angles P-C4'-P energy: -28.350 tors. eta vs tors. theta energy: -42.572 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 312 Temperature: 0.900000 Total energy: -553.372546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.372546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.372546 (E_RNA) where: Base-Base interactions energy: -395.402 where: short stacking energy: -145.150 Base-Backbone interact. energy: 1.422 local terms energy: -159.392620 where: bonds (distance) C4'-P energy: -39.992 bonds (distance) P-C4' energy: -15.160 flat angles C4'-P-C4' energy: -36.043 flat angles P-C4'-P energy: -26.981 tors. eta vs tors. theta energy: -41.216 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 312 Temperature: 0.950000 Total energy: -555.590517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.590517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.590517 (E_RNA) where: Base-Base interactions energy: -392.794 where: short stacking energy: -153.200 Base-Backbone interact. energy: 1.329 local terms energy: -164.125534 where: bonds (distance) C4'-P energy: -38.672 bonds (distance) P-C4' energy: -15.653 flat angles C4'-P-C4' energy: -36.092 flat angles P-C4'-P energy: -28.303 tors. eta vs tors. theta energy: -45.405 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 312 Temperature: 1.000000 Total energy: -554.851304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.851304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.851304 (E_RNA) where: Base-Base interactions energy: -401.819 where: short stacking energy: -148.492 Base-Backbone interact. energy: 0.950 local terms energy: -153.982612 where: bonds (distance) C4'-P energy: -37.861 bonds (distance) P-C4' energy: -14.737 flat angles C4'-P-C4' energy: -33.258 flat angles P-C4'-P energy: -25.692 tors. eta vs tors. theta energy: -42.434 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 312 Temperature: 1.050000 Total energy: -555.016294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.016294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.016294 (E_RNA) where: Base-Base interactions energy: -394.026 where: short stacking energy: -152.651 Base-Backbone interact. energy: 1.399 local terms energy: -162.389465 where: bonds (distance) C4'-P energy: -38.498 bonds (distance) P-C4' energy: -15.650 flat angles C4'-P-C4' energy: -35.894 flat angles P-C4'-P energy: -27.919 tors. eta vs tors. theta energy: -44.429 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 312 Temperature: 1.100000 Total energy: -557.897209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.897209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.897209 (E_RNA) where: Base-Base interactions energy: -393.136 where: short stacking energy: -155.486 Base-Backbone interact. energy: 0.507 local terms energy: -165.268809 where: bonds (distance) C4'-P energy: -39.475 bonds (distance) P-C4' energy: -15.396 flat angles C4'-P-C4' energy: -36.102 flat angles P-C4'-P energy: -28.318 tors. eta vs tors. theta energy: -45.978 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 312 Temperature: 1.150000 Total energy: -554.166839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.166839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.166839 (E_RNA) where: Base-Base interactions energy: -398.071 where: short stacking energy: -154.333 Base-Backbone interact. energy: 1.685 local terms energy: -157.780654 where: bonds (distance) C4'-P energy: -39.645 bonds (distance) P-C4' energy: -13.169 flat angles C4'-P-C4' energy: -35.762 flat angles P-C4'-P energy: -28.063 tors. eta vs tors. theta energy: -41.141 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 312 Temperature: 1.200000 Total energy: -550.470133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.470133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.470133 (E_RNA) where: Base-Base interactions energy: -392.782 where: short stacking energy: -153.662 Base-Backbone interact. energy: 1.457 local terms energy: -159.144908 where: bonds (distance) C4'-P energy: -38.916 bonds (distance) P-C4' energy: -11.574 flat angles C4'-P-C4' energy: -35.128 flat angles P-C4'-P energy: -29.134 tors. eta vs tors. theta energy: -44.393 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 312 Temperature: 1.250000 Total energy: -546.043643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.043643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.043643 (E_RNA) where: Base-Base interactions energy: -386.683 where: short stacking energy: -148.091 Base-Backbone interact. energy: -1.425 local terms energy: -157.936013 where: bonds (distance) C4'-P energy: -38.155 bonds (distance) P-C4' energy: -14.473 flat angles C4'-P-C4' energy: -35.428 flat angles P-C4'-P energy: -28.620 tors. eta vs tors. theta energy: -41.261 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 312 Temperature: 1.300000 Total energy: -545.155954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.155954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.155954 (E_RNA) where: Base-Base interactions energy: -388.489 where: short stacking energy: -151.824 Base-Backbone interact. energy: 1.423 local terms energy: -158.089786 where: bonds (distance) C4'-P energy: -39.173 bonds (distance) P-C4' energy: -14.089 flat angles C4'-P-C4' energy: -35.575 flat angles P-C4'-P energy: -26.976 tors. eta vs tors. theta energy: -42.276 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 312 Temperature: 1.350000 Total energy: -542.334586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.334586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.334586 (E_RNA) where: Base-Base interactions energy: -387.494 where: short stacking energy: -149.751 Base-Backbone interact. energy: 0.324 local terms energy: -155.164644 where: bonds (distance) C4'-P energy: -39.467 bonds (distance) P-C4' energy: -14.504 flat angles C4'-P-C4' energy: -35.151 flat angles P-C4'-P energy: -26.161 tors. eta vs tors. theta energy: -39.882 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 313 Temperature: 0.900000 Total energy: -554.712547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.712547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.712547 (E_RNA) where: Base-Base interactions energy: -393.106 where: short stacking energy: -154.349 Base-Backbone interact. energy: 1.428 local terms energy: -163.034537 where: bonds (distance) C4'-P energy: -38.527 bonds (distance) P-C4' energy: -15.647 flat angles C4'-P-C4' energy: -36.480 flat angles P-C4'-P energy: -28.870 tors. eta vs tors. theta energy: -43.512 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 313 Temperature: 0.950000 Total energy: -559.094787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.094787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.094787 (E_RNA) where: Base-Base interactions energy: -398.754 where: short stacking energy: -143.409 Base-Backbone interact. energy: 2.130 local terms energy: -162.470973 where: bonds (distance) C4'-P energy: -39.984 bonds (distance) P-C4' energy: -15.647 flat angles C4'-P-C4' energy: -36.481 flat angles P-C4'-P energy: -29.847 tors. eta vs tors. theta energy: -40.513 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 313 Temperature: 1.000000 Total energy: -553.077559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.077559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.077559 (E_RNA) where: Base-Base interactions energy: -398.131 where: short stacking energy: -145.091 Base-Backbone interact. energy: 1.516 local terms energy: -156.462937 where: bonds (distance) C4'-P energy: -39.119 bonds (distance) P-C4' energy: -14.730 flat angles C4'-P-C4' energy: -35.425 flat angles P-C4'-P energy: -27.705 tors. eta vs tors. theta energy: -39.483 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 313 Temperature: 1.050000 Total energy: -552.677807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.677807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.677807 (E_RNA) where: Base-Base interactions energy: -399.631 where: short stacking energy: -147.576 Base-Backbone interact. energy: 1.439 local terms energy: -154.485765 where: bonds (distance) C4'-P energy: -37.769 bonds (distance) P-C4' energy: -14.952 flat angles C4'-P-C4' energy: -35.164 flat angles P-C4'-P energy: -24.340 tors. eta vs tors. theta energy: -42.262 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 313 Temperature: 1.100000 Total energy: -557.038726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.038726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.038726 (E_RNA) where: Base-Base interactions energy: -397.109 where: short stacking energy: -154.573 Base-Backbone interact. energy: 1.560 local terms energy: -161.490295 where: bonds (distance) C4'-P energy: -39.583 bonds (distance) P-C4' energy: -14.451 flat angles C4'-P-C4' energy: -34.383 flat angles P-C4'-P energy: -28.574 tors. eta vs tors. theta energy: -44.500 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 313 Temperature: 1.150000 Total energy: -547.945551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.945551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.945551 (E_RNA) where: Base-Base interactions energy: -391.432 where: short stacking energy: -151.562 Base-Backbone interact. energy: 1.443 local terms energy: -157.956199 where: bonds (distance) C4'-P energy: -39.421 bonds (distance) P-C4' energy: -14.448 flat angles C4'-P-C4' energy: -33.999 flat angles P-C4'-P energy: -26.819 tors. eta vs tors. theta energy: -43.269 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 313 Temperature: 1.200000 Total energy: -545.566791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.566791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.566791 (E_RNA) where: Base-Base interactions energy: -386.225 where: short stacking energy: -148.847 Base-Backbone interact. energy: 1.449 local terms energy: -160.790485 where: bonds (distance) C4'-P energy: -38.987 bonds (distance) P-C4' energy: -15.160 flat angles C4'-P-C4' energy: -35.886 flat angles P-C4'-P energy: -29.252 tors. eta vs tors. theta energy: -41.505 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 313 Temperature: 1.250000 Total energy: -538.522074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.522074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.522074 (E_RNA) where: Base-Base interactions energy: -382.294 where: short stacking energy: -149.373 Base-Backbone interact. energy: 1.311 local terms energy: -157.538193 where: bonds (distance) C4'-P energy: -38.680 bonds (distance) P-C4' energy: -15.156 flat angles C4'-P-C4' energy: -35.998 flat angles P-C4'-P energy: -28.741 tors. eta vs tors. theta energy: -38.963 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 313 Temperature: 1.300000 Total energy: -547.729395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.729395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.729395 (E_RNA) where: Base-Base interactions energy: -388.734 where: short stacking energy: -145.701 Base-Backbone interact. energy: 1.046 local terms energy: -160.040501 where: bonds (distance) C4'-P energy: -37.231 bonds (distance) P-C4' energy: -14.734 flat angles C4'-P-C4' energy: -36.361 flat angles P-C4'-P energy: -29.408 tors. eta vs tors. theta energy: -42.306 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 313 Temperature: 1.350000 Total energy: -542.715363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.715363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.715363 (E_RNA) where: Base-Base interactions energy: -386.583 where: short stacking energy: -140.896 Base-Backbone interact. energy: 1.374 local terms energy: -157.506777 where: bonds (distance) C4'-P energy: -38.336 bonds (distance) P-C4' energy: -14.638 flat angles C4'-P-C4' energy: -36.201 flat angles P-C4'-P energy: -28.104 tors. eta vs tors. theta energy: -40.227 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 314 Temperature: 0.900000 Total energy: -564.905308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.905308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.905308 (E_RNA) where: Base-Base interactions energy: -404.978 where: short stacking energy: -147.724 Base-Backbone interact. energy: 1.991 local terms energy: -161.918130 where: bonds (distance) C4'-P energy: -39.806 bonds (distance) P-C4' energy: -14.973 flat angles C4'-P-C4' energy: -36.370 flat angles P-C4'-P energy: -28.033 tors. eta vs tors. theta energy: -42.735 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 314 Temperature: 0.950000 Total energy: -549.221640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.221640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.221640 (E_RNA) where: Base-Base interactions energy: -390.850 where: short stacking energy: -151.487 Base-Backbone interact. energy: 1.731 local terms energy: -160.102640 where: bonds (distance) C4'-P energy: -38.192 bonds (distance) P-C4' energy: -14.501 flat angles C4'-P-C4' energy: -36.416 flat angles P-C4'-P energy: -27.029 tors. eta vs tors. theta energy: -43.964 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 314 Temperature: 1.000000 Total energy: -550.771068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.771068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.771068 (E_RNA) where: Base-Base interactions energy: -390.165 where: short stacking energy: -145.359 Base-Backbone interact. energy: 0.905 local terms energy: -161.511371 where: bonds (distance) C4'-P energy: -39.031 bonds (distance) P-C4' energy: -15.396 flat angles C4'-P-C4' energy: -36.662 flat angles P-C4'-P energy: -27.695 tors. eta vs tors. theta energy: -42.727 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 314 Temperature: 1.050000 Total energy: -553.030971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.030971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.030971 (E_RNA) where: Base-Base interactions energy: -392.149 where: short stacking energy: -154.980 Base-Backbone interact. energy: 1.455 local terms energy: -162.337036 where: bonds (distance) C4'-P energy: -39.583 bonds (distance) P-C4' energy: -15.417 flat angles C4'-P-C4' energy: -35.904 flat angles P-C4'-P energy: -27.374 tors. eta vs tors. theta energy: -44.058 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 314 Temperature: 1.100000 Total energy: -555.073778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.073778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.073778 (E_RNA) where: Base-Base interactions energy: -389.732 where: short stacking energy: -154.567 Base-Backbone interact. energy: -1.608 local terms energy: -163.734384 where: bonds (distance) C4'-P energy: -38.924 bonds (distance) P-C4' energy: -15.653 flat angles C4'-P-C4' energy: -34.374 flat angles P-C4'-P energy: -28.772 tors. eta vs tors. theta energy: -46.011 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 314 Temperature: 1.150000 Total energy: -559.259889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.259889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.259889 (E_RNA) where: Base-Base interactions energy: -402.611 where: short stacking energy: -148.128 Base-Backbone interact. energy: 1.814 local terms energy: -158.463307 where: bonds (distance) C4'-P energy: -39.066 bonds (distance) P-C4' energy: -14.952 flat angles C4'-P-C4' energy: -36.409 flat angles P-C4'-P energy: -26.566 tors. eta vs tors. theta energy: -41.471 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 314 Temperature: 1.200000 Total energy: -544.580973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.580973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.580973 (E_RNA) where: Base-Base interactions energy: -388.869 where: short stacking energy: -151.761 Base-Backbone interact. energy: 1.433 local terms energy: -157.145517 where: bonds (distance) C4'-P energy: -39.645 bonds (distance) P-C4' energy: -13.847 flat angles C4'-P-C4' energy: -35.042 flat angles P-C4'-P energy: -29.041 tors. eta vs tors. theta energy: -39.571 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 314 Temperature: 1.250000 Total energy: -550.367449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.367449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.367449 (E_RNA) where: Base-Base interactions energy: -392.087 where: short stacking energy: -155.579 Base-Backbone interact. energy: 1.438 local terms energy: -159.718017 where: bonds (distance) C4'-P energy: -36.047 bonds (distance) P-C4' energy: -15.414 flat angles C4'-P-C4' energy: -33.977 flat angles P-C4'-P energy: -30.073 tors. eta vs tors. theta energy: -44.208 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 314 Temperature: 1.300000 Total energy: -546.145655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.145655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.145655 (E_RNA) where: Base-Base interactions energy: -389.473 where: short stacking energy: -148.230 Base-Backbone interact. energy: 1.487 local terms energy: -158.159490 where: bonds (distance) C4'-P energy: -39.475 bonds (distance) P-C4' energy: -15.653 flat angles C4'-P-C4' energy: -36.165 flat angles P-C4'-P energy: -27.398 tors. eta vs tors. theta energy: -39.468 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 314 Temperature: 1.350000 Total energy: -544.493639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.493639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.493639 (E_RNA) where: Base-Base interactions energy: -389.270 where: short stacking energy: -150.185 Base-Backbone interact. energy: 1.453 local terms energy: -156.675835 where: bonds (distance) C4'-P energy: -37.549 bonds (distance) P-C4' energy: -11.933 flat angles C4'-P-C4' energy: -36.534 flat angles P-C4'-P energy: -28.053 tors. eta vs tors. theta energy: -42.607 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 315 Temperature: 0.900000 Total energy: -568.075124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.075124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.075124 (E_RNA) where: Base-Base interactions energy: -413.290 where: short stacking energy: -150.020 Base-Backbone interact. energy: 2.285 local terms energy: -157.070037 where: bonds (distance) C4'-P energy: -39.769 bonds (distance) P-C4' energy: -12.927 flat angles C4'-P-C4' energy: -35.110 flat angles P-C4'-P energy: -26.620 tors. eta vs tors. theta energy: -42.644 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 315 Temperature: 0.950000 Total energy: -551.194828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.194828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.194828 (E_RNA) where: Base-Base interactions energy: -393.284 where: short stacking energy: -151.959 Base-Backbone interact. energy: 1.405 local terms energy: -159.316356 where: bonds (distance) C4'-P energy: -39.181 bonds (distance) P-C4' energy: -14.381 flat angles C4'-P-C4' energy: -36.612 flat angles P-C4'-P energy: -27.760 tors. eta vs tors. theta energy: -41.383 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 315 Temperature: 1.000000 Total energy: -552.141317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.141317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.141317 (E_RNA) where: Base-Base interactions energy: -395.899 where: short stacking energy: -142.421 Base-Backbone interact. energy: 1.427 local terms energy: -157.668529 where: bonds (distance) C4'-P energy: -39.574 bonds (distance) P-C4' energy: -14.706 flat angles C4'-P-C4' energy: -35.497 flat angles P-C4'-P energy: -29.340 tors. eta vs tors. theta energy: -38.551 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 315 Temperature: 1.050000 Total energy: -557.612242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.612242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.612242 (E_RNA) where: Base-Base interactions energy: -400.340 where: short stacking energy: -154.853 Base-Backbone interact. energy: 0.398 local terms energy: -157.669867 where: bonds (distance) C4'-P energy: -36.511 bonds (distance) P-C4' energy: -13.589 flat angles C4'-P-C4' energy: -35.672 flat angles P-C4'-P energy: -29.250 tors. eta vs tors. theta energy: -42.648 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 315 Temperature: 1.100000 Total energy: -549.068441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.068441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.068441 (E_RNA) where: Base-Base interactions energy: -389.708 where: short stacking energy: -152.521 Base-Backbone interact. energy: 1.937 local terms energy: -161.297194 where: bonds (distance) C4'-P energy: -38.775 bonds (distance) P-C4' energy: -14.448 flat angles C4'-P-C4' energy: -35.194 flat angles P-C4'-P energy: -28.803 tors. eta vs tors. theta energy: -44.077 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 315 Temperature: 1.150000 Total energy: -549.566479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.566479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.566479 (E_RNA) where: Base-Base interactions energy: -389.071 where: short stacking energy: -151.760 Base-Backbone interact. energy: 1.449 local terms energy: -161.944404 where: bonds (distance) C4'-P energy: -38.622 bonds (distance) P-C4' energy: -14.501 flat angles C4'-P-C4' energy: -33.962 flat angles P-C4'-P energy: -29.399 tors. eta vs tors. theta energy: -45.460 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 315 Temperature: 1.200000 Total energy: -547.135307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.135307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.135307 (E_RNA) where: Base-Base interactions energy: -392.747 where: short stacking energy: -148.508 Base-Backbone interact. energy: 1.453 local terms energy: -155.840633 where: bonds (distance) C4'-P energy: -39.335 bonds (distance) P-C4' energy: -12.807 flat angles C4'-P-C4' energy: -34.911 flat angles P-C4'-P energy: -27.512 tors. eta vs tors. theta energy: -41.276 Dist. restrs. and SS energy: 0.000 (S_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: 315 Temperature: 1.250000 Total energy: -545.256713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.256713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.256713 (E_RNA) where: Base-Base interactions energy: -391.013 where: short stacking energy: -148.033 Base-Backbone interact. energy: 1.452 local terms energy: -155.696443 where: bonds (distance) C4'-P energy: -39.405 bonds (distance) P-C4' energy: -14.709 flat angles C4'-P-C4' energy: -35.395 flat angles P-C4'-P energy: -26.942 tors. eta vs tors. theta energy: -39.246 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 315 Temperature: 1.300000 Total energy: -544.829179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.829179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.829179 (E_RNA) where: Base-Base interactions energy: -392.604 where: short stacking energy: -145.778 Base-Backbone interact. energy: 1.009 local terms energy: -153.233445 where: bonds (distance) C4'-P energy: -33.339 bonds (distance) P-C4' energy: -15.396 flat angles C4'-P-C4' energy: -35.766 flat angles P-C4'-P energy: -26.942 tors. eta vs tors. theta energy: -41.791 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 315 Temperature: 1.350000 Total energy: -542.587014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.587014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.587014 (E_RNA) where: Base-Base interactions energy: -388.238 where: short stacking energy: -141.777 Base-Backbone interact. energy: 1.375 local terms energy: -155.724827 where: bonds (distance) C4'-P energy: -38.932 bonds (distance) P-C4' energy: -15.156 flat angles C4'-P-C4' energy: -36.189 flat angles P-C4'-P energy: -26.155 tors. eta vs tors. theta energy: -39.292 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 316 Temperature: 0.900000 Total energy: -565.546149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.546149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.546149 (E_RNA) where: Base-Base interactions energy: -412.157 where: short stacking energy: -148.912 Base-Backbone interact. energy: 1.771 local terms energy: -155.160261 where: bonds (distance) C4'-P energy: -38.656 bonds (distance) P-C4' energy: -13.853 flat angles C4'-P-C4' energy: -32.618 flat angles P-C4'-P energy: -27.229 tors. eta vs tors. theta energy: -42.804 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 316 Temperature: 0.950000 Total energy: -552.052546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.052546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.052546 (E_RNA) where: Base-Base interactions energy: -392.378 where: short stacking energy: -144.170 Base-Backbone interact. energy: 1.373 local terms energy: -161.047400 where: bonds (distance) C4'-P energy: -39.413 bonds (distance) P-C4' energy: -15.421 flat angles C4'-P-C4' energy: -36.395 flat angles P-C4'-P energy: -26.477 tors. eta vs tors. theta energy: -43.341 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 316 Temperature: 1.000000 Total energy: -549.745358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.745358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.745358 (E_RNA) where: Base-Base interactions energy: -390.966 where: short stacking energy: -147.395 Base-Backbone interact. energy: 1.442 local terms energy: -160.221359 where: bonds (distance) C4'-P energy: -38.659 bonds (distance) P-C4' energy: -15.142 flat angles C4'-P-C4' energy: -35.531 flat angles P-C4'-P energy: -28.798 tors. eta vs tors. theta energy: -42.092 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 316 Temperature: 1.050000 Total energy: -548.541392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.541392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.541392 (E_RNA) where: Base-Base interactions energy: -391.532 where: short stacking energy: -150.446 Base-Backbone interact. energy: 1.456 local terms energy: -158.465247 where: bonds (distance) C4'-P energy: -39.040 bonds (distance) P-C4' energy: -14.712 flat angles C4'-P-C4' energy: -33.667 flat angles P-C4'-P energy: -25.992 tors. eta vs tors. theta energy: -45.054 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 316 Temperature: 1.100000 Total energy: -549.411765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.411765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.411765 (E_RNA) where: Base-Base interactions energy: -391.726 where: short stacking energy: -145.403 Base-Backbone interact. energy: 1.385 local terms energy: -159.070527 where: bonds (distance) C4'-P energy: -39.467 bonds (distance) P-C4' energy: -14.501 flat angles C4'-P-C4' energy: -35.508 flat angles P-C4'-P energy: -28.305 tors. eta vs tors. theta energy: -41.290 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 316 Temperature: 1.150000 Total energy: -546.683430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.683430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.683430 (E_RNA) where: Base-Base interactions energy: -395.052 where: short stacking energy: -149.898 Base-Backbone interact. energy: 1.426 local terms energy: -153.057641 where: bonds (distance) C4'-P energy: -37.190 bonds (distance) P-C4' energy: -14.709 flat angles C4'-P-C4' energy: -35.822 flat angles P-C4'-P energy: -27.595 tors. eta vs tors. theta energy: -37.742 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 316 Temperature: 1.200000 Total energy: -544.153271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.153271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.153271 (E_RNA) where: Base-Base interactions energy: -387.562 where: short stacking energy: -146.169 Base-Backbone interact. energy: 1.399 local terms energy: -157.989992 where: bonds (distance) C4'-P energy: -38.009 bonds (distance) P-C4' energy: -14.377 flat angles C4'-P-C4' energy: -34.992 flat angles P-C4'-P energy: -26.445 tors. eta vs tors. theta energy: -44.167 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 316 Temperature: 1.250000 Total energy: -550.516991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.516991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.516991 (E_RNA) where: Base-Base interactions energy: -391.060 where: short stacking energy: -155.510 Base-Backbone interact. energy: 1.390 local terms energy: -160.846193 where: bonds (distance) C4'-P energy: -39.040 bonds (distance) P-C4' energy: -14.706 flat angles C4'-P-C4' energy: -33.718 flat angles P-C4'-P energy: -27.529 tors. eta vs tors. theta energy: -45.854 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 316 Temperature: 1.300000 Total energy: -544.375211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.375211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.375211 (E_RNA) where: Base-Base interactions energy: -385.715 where: short stacking energy: -145.528 Base-Backbone interact. energy: 1.421 local terms energy: -160.081564 where: bonds (distance) C4'-P energy: -39.777 bonds (distance) P-C4' energy: -14.730 flat angles C4'-P-C4' energy: -34.491 flat angles P-C4'-P energy: -28.388 tors. eta vs tors. theta energy: -42.695 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 316 Temperature: 1.350000 Total energy: -542.125836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.125836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.125836 (E_RNA) where: Base-Base interactions energy: -383.969 where: short stacking energy: -148.332 Base-Backbone interact. energy: 1.645 local terms energy: -159.802331 where: bonds (distance) C4'-P energy: -39.066 bonds (distance) P-C4' energy: -14.967 flat angles C4'-P-C4' energy: -35.922 flat angles P-C4'-P energy: -28.599 tors. eta vs tors. theta energy: -41.250 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 317 Temperature: 0.900000 Total energy: -567.767150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.767150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.767150 (E_RNA) where: Base-Base interactions energy: -412.051 where: short stacking energy: -150.527 Base-Backbone interact. energy: 1.435 local terms energy: -157.150840 where: bonds (distance) C4'-P energy: -38.808 bonds (distance) P-C4' energy: -14.868 flat angles C4'-P-C4' energy: -33.455 flat angles P-C4'-P energy: -28.738 tors. eta vs tors. theta energy: -41.283 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 317 Temperature: 0.950000 Total energy: -547.384351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.384351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.384351 (E_RNA) where: Base-Base interactions energy: -387.520 where: short stacking energy: -146.932 Base-Backbone interact. energy: 1.360 local terms energy: -161.223998 where: bonds (distance) C4'-P energy: -39.992 bonds (distance) P-C4' energy: -14.734 flat angles C4'-P-C4' energy: -36.085 flat angles P-C4'-P energy: -27.137 tors. eta vs tors. theta energy: -43.276 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 317 Temperature: 1.000000 Total energy: -551.215160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.215160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.215160 (E_RNA) where: Base-Base interactions energy: -393.400 where: short stacking energy: -143.316 Base-Backbone interact. energy: 1.446 local terms energy: -159.261554 where: bonds (distance) C4'-P energy: -39.255 bonds (distance) P-C4' energy: -14.955 flat angles C4'-P-C4' energy: -35.832 flat angles P-C4'-P energy: -27.340 tors. eta vs tors. theta energy: -41.879 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 317 Temperature: 1.050000 Total energy: -554.087082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.087082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.087082 (E_RNA) where: Base-Base interactions energy: -391.562 where: short stacking energy: -151.107 Base-Backbone interact. energy: 1.023 local terms energy: -163.548429 where: bonds (distance) C4'-P energy: -39.769 bonds (distance) P-C4' energy: -15.650 flat angles C4'-P-C4' energy: -34.796 flat angles P-C4'-P energy: -26.769 tors. eta vs tors. theta energy: -46.565 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 317 Temperature: 1.100000 Total energy: -554.471141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.471141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.471141 (E_RNA) where: Base-Base interactions energy: -393.220 where: short stacking energy: -156.613 Base-Backbone interact. energy: 1.443 local terms energy: -162.694757 where: bonds (distance) C4'-P energy: -38.775 bonds (distance) P-C4' energy: -14.899 flat angles C4'-P-C4' energy: -36.036 flat angles P-C4'-P energy: -27.239 tors. eta vs tors. theta energy: -45.745 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 317 Temperature: 1.150000 Total energy: -543.468530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.468530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.468530 (E_RNA) where: Base-Base interactions energy: -389.587 where: short stacking energy: -148.476 Base-Backbone interact. energy: 1.159 local terms energy: -155.040586 where: bonds (distance) C4'-P energy: -36.726 bonds (distance) P-C4' energy: -14.473 flat angles C4'-P-C4' energy: -35.588 flat angles P-C4'-P energy: -26.447 tors. eta vs tors. theta energy: -41.807 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 317 Temperature: 1.200000 Total energy: -543.329990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.329990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.329990 (E_RNA) where: Base-Base interactions energy: -386.490 where: short stacking energy: -146.679 Base-Backbone interact. energy: 1.323 local terms energy: -158.162503 where: bonds (distance) C4'-P energy: -39.173 bonds (distance) P-C4' energy: -15.396 flat angles C4'-P-C4' energy: -35.073 flat angles P-C4'-P energy: -26.103 tors. eta vs tors. theta energy: -42.417 Dist. restrs. and SS energy: 0.000 (S_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: 317 Temperature: 1.250000 Total energy: -537.663264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.663264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.663264 (E_RNA) where: Base-Base interactions energy: -382.555 where: short stacking energy: -145.862 Base-Backbone interact. energy: 1.439 local terms energy: -156.546884 where: bonds (distance) C4'-P energy: -38.250 bonds (distance) P-C4' energy: -14.927 flat angles C4'-P-C4' energy: -35.966 flat angles P-C4'-P energy: -27.779 tors. eta vs tors. theta energy: -39.625 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 317 Temperature: 1.300000 Total energy: -541.820247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.820247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.820247 (E_RNA) where: Base-Base interactions energy: -387.816 where: short stacking energy: -151.824 Base-Backbone interact. energy: 1.242 local terms energy: -155.246032 where: bonds (distance) C4'-P energy: -39.103 bonds (distance) P-C4' energy: -14.874 flat angles C4'-P-C4' energy: -32.716 flat angles P-C4'-P energy: -25.984 tors. eta vs tors. theta energy: -42.569 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 317 Temperature: 1.350000 Total energy: -538.178514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.178514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.178514 (E_RNA) where: Base-Base interactions energy: -385.758 where: short stacking energy: -140.125 Base-Backbone interact. energy: 1.355 local terms energy: -153.775201 where: bonds (distance) C4'-P energy: -38.614 bonds (distance) P-C4' energy: -14.448 flat angles C4'-P-C4' energy: -35.333 flat angles P-C4'-P energy: -26.744 tors. eta vs tors. theta energy: -38.637 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 318 Temperature: 0.900000 Total energy: -559.723965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.723965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.723965 (E_RNA) where: Base-Base interactions energy: -398.108 where: short stacking energy: -152.696 Base-Backbone interact. energy: 0.193 local terms energy: -161.808870 where: bonds (distance) C4'-P energy: -39.608 bonds (distance) P-C4' energy: -15.138 flat angles C4'-P-C4' energy: -35.787 flat angles P-C4'-P energy: -28.738 tors. eta vs tors. theta energy: -42.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 318 Temperature: 0.950000 Total energy: -570.691728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.691728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.691728 (E_RNA) where: Base-Base interactions energy: -413.848 where: short stacking energy: -149.506 Base-Backbone interact. energy: 2.369 local terms energy: -159.212293 where: bonds (distance) C4'-P energy: -38.030 bonds (distance) P-C4' energy: -15.417 flat angles C4'-P-C4' energy: -33.897 flat angles P-C4'-P energy: -28.833 tors. eta vs tors. theta energy: -43.035 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 318 Temperature: 1.000000 Total energy: -561.952210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.952210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.952210 (E_RNA) where: Base-Base interactions energy: -399.623 where: short stacking energy: -156.452 Base-Backbone interact. energy: 0.945 local terms energy: -163.274243 where: bonds (distance) C4'-P energy: -39.699 bonds (distance) P-C4' energy: -14.501 flat angles C4'-P-C4' energy: -35.865 flat angles P-C4'-P energy: -29.783 tors. eta vs tors. theta energy: -43.426 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 318 Temperature: 1.050000 Total energy: -550.216980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.216980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.216980 (E_RNA) where: Base-Base interactions energy: -392.777 where: short stacking energy: -150.484 Base-Backbone interact. energy: 1.514 local terms energy: -158.954217 where: bonds (distance) C4'-P energy: -37.861 bonds (distance) P-C4' energy: -15.657 flat angles C4'-P-C4' energy: -35.693 flat angles P-C4'-P energy: -28.963 tors. eta vs tors. theta energy: -40.781 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 318 Temperature: 1.100000 Total energy: -549.421996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.421996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.421996 (E_RNA) where: Base-Base interactions energy: -388.826 where: short stacking energy: -143.540 Base-Backbone interact. energy: 1.377 local terms energy: -161.972740 where: bonds (distance) C4'-P energy: -39.015 bonds (distance) P-C4' energy: -15.650 flat angles C4'-P-C4' energy: -36.378 flat angles P-C4'-P energy: -27.950 tors. eta vs tors. theta energy: -42.980 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 318 Temperature: 1.150000 Total energy: -547.449659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.449659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.449659 (E_RNA) where: Base-Base interactions energy: -391.586 where: short stacking energy: -150.833 Base-Backbone interact. energy: 1.304 local terms energy: -157.167215 where: bonds (distance) C4'-P energy: -36.039 bonds (distance) P-C4' energy: -14.930 flat angles C4'-P-C4' energy: -36.020 flat angles P-C4'-P energy: -27.982 tors. eta vs tors. theta energy: -42.196 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 318 Temperature: 1.200000 Total energy: -548.457954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.457954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.457954 (E_RNA) where: Base-Base interactions energy: -390.400 where: short stacking energy: -146.877 Base-Backbone interact. energy: 1.452 local terms energy: -159.510308 where: bonds (distance) C4'-P energy: -37.869 bonds (distance) P-C4' energy: -14.877 flat angles C4'-P-C4' energy: -35.901 flat angles P-C4'-P energy: -26.477 tors. eta vs tors. theta energy: -44.387 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 318 Temperature: 1.250000 Total energy: -543.384500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.384500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.384500 (E_RNA) where: Base-Base interactions energy: -390.341 where: short stacking energy: -154.185 Base-Backbone interact. energy: 1.379 local terms energy: -154.422179 where: bonds (distance) C4'-P energy: -32.614 bonds (distance) P-C4' energy: -13.172 flat angles C4'-P-C4' energy: -36.517 flat angles P-C4'-P energy: -27.376 tors. eta vs tors. theta energy: -44.742 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 318 Temperature: 1.300000 Total energy: -547.725998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.725998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.725998 (E_RNA) where: Base-Base interactions energy: -386.705 where: short stacking energy: -149.818 Base-Backbone interact. energy: 0.677 local terms energy: -161.698470 where: bonds (distance) C4'-P energy: -38.925 bonds (distance) P-C4' energy: -14.617 flat angles C4'-P-C4' energy: -36.650 flat angles P-C4'-P energy: -27.647 tors. eta vs tors. theta energy: -43.859 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 318 Temperature: 1.350000 Total energy: -555.413702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.413702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.413702 (E_RNA) where: Base-Base interactions energy: -398.241 where: short stacking energy: -154.552 Base-Backbone interact. energy: 0.001 local terms energy: -157.174013 where: bonds (distance) C4'-P energy: -39.777 bonds (distance) P-C4' energy: -14.218 flat angles C4'-P-C4' energy: -32.860 flat angles P-C4'-P energy: -27.517 tors. eta vs tors. theta energy: -42.802 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 319 Temperature: 0.900000 Total energy: -564.169306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.169306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.169306 (E_RNA) where: Base-Base interactions energy: -403.102 where: short stacking energy: -154.205 Base-Backbone interact. energy: 0.376 local terms energy: -161.442722 where: bonds (distance) C4'-P energy: -38.204 bonds (distance) P-C4' energy: -15.647 flat angles C4'-P-C4' energy: -35.703 flat angles P-C4'-P energy: -29.074 tors. eta vs tors. theta energy: -42.815 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 319 Temperature: 0.950000 Total energy: -565.200323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.200323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.200323 (E_RNA) where: Base-Base interactions energy: -401.247 where: short stacking energy: -156.377 Base-Backbone interact. energy: -0.414 local terms energy: -163.539205 where: bonds (distance) C4'-P energy: -39.139 bonds (distance) P-C4' energy: -15.427 flat angles C4'-P-C4' energy: -35.816 flat angles P-C4'-P energy: -29.515 tors. eta vs tors. theta energy: -43.642 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 319 Temperature: 1.000000 Total energy: -555.593671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.593671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.593671 (E_RNA) where: Base-Base interactions energy: -393.992 where: short stacking energy: -156.459 Base-Backbone interact. energy: 1.434 local terms energy: -163.036103 where: bonds (distance) C4'-P energy: -40.108 bonds (distance) P-C4' energy: -14.283 flat angles C4'-P-C4' energy: -36.218 flat angles P-C4'-P energy: -26.922 tors. eta vs tors. theta energy: -45.504 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 319 Temperature: 1.050000 Total energy: -549.912597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.912597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.912597 (E_RNA) where: Base-Base interactions energy: -396.385 where: short stacking energy: -146.654 Base-Backbone interact. energy: 1.449 local terms energy: -154.977308 where: bonds (distance) C4'-P energy: -37.194 bonds (distance) P-C4' energy: -14.730 flat angles C4'-P-C4' energy: -35.491 flat angles P-C4'-P energy: -26.928 tors. eta vs tors. theta energy: -40.634 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 319 Temperature: 1.100000 Total energy: -548.517255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.517255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.517255 (E_RNA) where: Base-Base interactions energy: -389.815 where: short stacking energy: -150.915 Base-Backbone interact. energy: 1.457 local terms energy: -160.159149 where: bonds (distance) C4'-P energy: -38.225 bonds (distance) P-C4' energy: -14.875 flat angles C4'-P-C4' energy: -36.609 flat angles P-C4'-P energy: -28.628 tors. eta vs tors. theta energy: -41.822 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 319 Temperature: 1.150000 Total energy: -542.272826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.272826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.272826 (E_RNA) where: Base-Base interactions energy: -386.607 where: short stacking energy: -150.116 Base-Backbone interact. energy: 1.452 local terms energy: -157.117213 where: bonds (distance) C4'-P energy: -39.289 bonds (distance) P-C4' energy: -13.951 flat angles C4'-P-C4' energy: -36.241 flat angles P-C4'-P energy: -26.474 tors. eta vs tors. theta energy: -41.162 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 319 Temperature: 1.200000 Total energy: -550.134662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.134662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.134662 (E_RNA) where: Base-Base interactions energy: -389.657 where: short stacking energy: -150.070 Base-Backbone interact. energy: 1.434 local terms energy: -161.912424 where: bonds (distance) C4'-P energy: -39.131 bonds (distance) P-C4' energy: -14.190 flat angles C4'-P-C4' energy: -36.347 flat angles P-C4'-P energy: -29.073 tors. eta vs tors. theta energy: -43.171 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 319 Temperature: 1.250000 Total energy: -540.464473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.464473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.464473 (E_RNA) where: Base-Base interactions energy: -384.413 where: short stacking energy: -147.351 Base-Backbone interact. energy: 1.417 local terms energy: -157.467953 where: bonds (distance) C4'-P energy: -38.685 bonds (distance) P-C4' energy: -14.927 flat angles C4'-P-C4' energy: -35.591 flat angles P-C4'-P energy: -28.486 tors. eta vs tors. theta energy: -39.779 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 319 Temperature: 1.300000 Total energy: -551.672208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.672208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.672208 (E_RNA) where: Base-Base interactions energy: -394.677 where: short stacking energy: -151.991 Base-Backbone interact. energy: 0.947 local terms energy: -157.941660 where: bonds (distance) C4'-P energy: -35.757 bonds (distance) P-C4' energy: -15.424 flat angles C4'-P-C4' energy: -36.198 flat angles P-C4'-P energy: -27.910 tors. eta vs tors. theta energy: -42.653 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 319 Temperature: 1.350000 Total energy: -540.390867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.390867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.390867 (E_RNA) where: Base-Base interactions energy: -385.783 where: short stacking energy: -145.897 Base-Backbone interact. energy: 1.431 local terms energy: -156.038796 where: bonds (distance) C4'-P energy: -37.992 bonds (distance) P-C4' energy: -15.650 flat angles C4'-P-C4' energy: -35.667 flat angles P-C4'-P energy: -24.933 tors. eta vs tors. theta energy: -41.797 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 320 Temperature: 0.900000 Total energy: -558.513817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.513817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.513817 (E_RNA) where: Base-Base interactions energy: -398.579 where: short stacking energy: -155.783 Base-Backbone interact. energy: 1.448 local terms energy: -161.383307 where: bonds (distance) C4'-P energy: -39.475 bonds (distance) P-C4' energy: -14.085 flat angles C4'-P-C4' energy: -36.409 flat angles P-C4'-P energy: -28.814 tors. eta vs tors. theta energy: -42.600 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 320 Temperature: 0.950000 Total energy: -560.192138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.192138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.192138 (E_RNA) where: Base-Base interactions energy: -401.799 where: short stacking energy: -155.314 Base-Backbone interact. energy: 1.546 local terms energy: -159.939186 where: bonds (distance) C4'-P energy: -39.343 bonds (distance) P-C4' energy: -13.817 flat angles C4'-P-C4' energy: -35.123 flat angles P-C4'-P energy: -29.065 tors. eta vs tors. theta energy: -42.591 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 320 Temperature: 1.000000 Total energy: -556.393227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.393227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.393227 (E_RNA) where: Base-Base interactions energy: -396.069 where: short stacking energy: -152.699 Base-Backbone interact. energy: 2.744 local terms energy: -163.068657 where: bonds (distance) C4'-P energy: -39.289 bonds (distance) P-C4' energy: -14.706 flat angles C4'-P-C4' energy: -36.354 flat angles P-C4'-P energy: -29.336 tors. eta vs tors. theta energy: -43.384 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 320 Temperature: 1.050000 Total energy: -549.214454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.214454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.214454 (E_RNA) where: Base-Base interactions energy: -387.310 where: short stacking energy: -152.234 Base-Backbone interact. energy: -0.175 local terms energy: -161.730060 where: bonds (distance) C4'-P energy: -39.885 bonds (distance) P-C4' energy: -15.184 flat angles C4'-P-C4' energy: -33.723 flat angles P-C4'-P energy: -28.253 tors. eta vs tors. theta energy: -44.685 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 320 Temperature: 1.100000 Total energy: -548.358479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.358479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.358479 (E_RNA) where: Base-Base interactions energy: -392.855 where: short stacking energy: -149.305 Base-Backbone interact. energy: 1.383 local terms energy: -156.886488 where: bonds (distance) C4'-P energy: -35.807 bonds (distance) P-C4' energy: -15.191 flat angles C4'-P-C4' energy: -35.482 flat angles P-C4'-P energy: -29.229 tors. eta vs tors. theta energy: -41.177 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 320 Temperature: 1.150000 Total energy: -549.749398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.749398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.749398 (E_RNA) where: Base-Base interactions energy: -391.021 where: short stacking energy: -152.851 Base-Backbone interact. energy: 1.338 local terms energy: -160.066360 where: bonds (distance) C4'-P energy: -37.339 bonds (distance) P-C4' energy: -15.421 flat angles C4'-P-C4' energy: -36.548 flat angles P-C4'-P energy: -28.557 tors. eta vs tors. theta energy: -42.201 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 320 Temperature: 1.200000 Total energy: -542.319706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.319706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.319706 (E_RNA) where: Base-Base interactions energy: -391.944 where: short stacking energy: -147.990 Base-Backbone interact. energy: 1.433 local terms energy: -151.808557 where: bonds (distance) C4'-P energy: -39.405 bonds (distance) P-C4' energy: -14.173 flat angles C4'-P-C4' energy: -33.613 flat angles P-C4'-P energy: -24.611 tors. eta vs tors. theta energy: -40.007 Dist. restrs. and SS energy: 0.000 (S_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: 320 Temperature: 1.250000 Total energy: -554.348928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.348928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.348928 (E_RNA) where: Base-Base interactions energy: -396.460 where: short stacking energy: -155.709 Base-Backbone interact. energy: 1.367 local terms energy: -159.255071 where: bonds (distance) C4'-P energy: -39.636 bonds (distance) P-C4' energy: -13.881 flat angles C4'-P-C4' energy: -33.712 flat angles P-C4'-P energy: -27.063 tors. eta vs tors. theta energy: -44.963 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 320 Temperature: 1.300000 Total energy: -549.217867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.217867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.217867 (E_RNA) where: Base-Base interactions energy: -393.730 where: short stacking energy: -144.609 Base-Backbone interact. energy: 1.350 local terms energy: -156.838582 where: bonds (distance) C4'-P energy: -37.737 bonds (distance) P-C4' energy: -14.343 flat angles C4'-P-C4' energy: -36.337 flat angles P-C4'-P energy: -28.175 tors. eta vs tors. theta energy: -40.247 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 320 Temperature: 1.350000 Total energy: -542.717698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.717698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.717698 (E_RNA) where: Base-Base interactions energy: -385.820 where: short stacking energy: -151.351 Base-Backbone interact. energy: 1.421 local terms energy: -158.318517 where: bonds (distance) C4'-P energy: -38.552 bonds (distance) P-C4' energy: -13.600 flat angles C4'-P-C4' energy: -34.776 flat angles P-C4'-P energy: -29.450 tors. eta vs tors. theta energy: -41.942 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 321 Temperature: 0.900000 Total energy: -565.379829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.379829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.379829 (E_RNA) where: Base-Base interactions energy: -401.224 where: short stacking energy: -155.554 Base-Backbone interact. energy: 0.540 local terms energy: -164.696260 where: bonds (distance) C4'-P energy: -39.467 bonds (distance) P-C4' energy: -15.396 flat angles C4'-P-C4' energy: -36.412 flat angles P-C4'-P energy: -30.028 tors. eta vs tors. theta energy: -43.393 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 321 Temperature: 0.950000 Total energy: -555.782502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.782502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.782502 (E_RNA) where: Base-Base interactions energy: -396.070 where: short stacking energy: -156.600 Base-Backbone interact. energy: 1.447 local terms energy: -161.159564 where: bonds (distance) C4'-P energy: -39.760 bonds (distance) P-C4' energy: -14.120 flat angles C4'-P-C4' energy: -35.866 flat angles P-C4'-P energy: -26.976 tors. eta vs tors. theta energy: -44.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 321 Temperature: 1.000000 Total energy: -553.732942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.732942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.732942 (E_RNA) where: Base-Base interactions energy: -393.819 where: short stacking energy: -156.102 Base-Backbone interact. energy: 1.441 local terms energy: -161.354411 where: bonds (distance) C4'-P energy: -38.018 bonds (distance) P-C4' energy: -15.421 flat angles C4'-P-C4' energy: -36.756 flat angles P-C4'-P energy: -27.436 tors. eta vs tors. theta energy: -43.724 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 321 Temperature: 1.050000 Total energy: -546.134679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.134679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.134679 (E_RNA) where: Base-Base interactions energy: -388.384 where: short stacking energy: -150.897 Base-Backbone interact. energy: 0.582 local terms energy: -158.333015 where: bonds (distance) C4'-P energy: -39.885 bonds (distance) P-C4' energy: -13.116 flat angles C4'-P-C4' energy: -32.194 flat angles P-C4'-P energy: -29.018 tors. eta vs tors. theta energy: -44.119 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 321 Temperature: 1.100000 Total energy: -552.201295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.201295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.201295 (E_RNA) where: Base-Base interactions energy: -391.005 where: short stacking energy: -153.318 Base-Backbone interact. energy: 1.397 local terms energy: -162.593529 where: bonds (distance) C4'-P energy: -40.009 bonds (distance) P-C4' energy: -14.973 flat angles C4'-P-C4' energy: -36.232 flat angles P-C4'-P energy: -29.194 tors. eta vs tors. theta energy: -42.186 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 321 Temperature: 1.150000 Total energy: -546.861621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.861621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.861621 (E_RNA) where: Base-Base interactions energy: -393.278 where: short stacking energy: -152.636 Base-Backbone interact. energy: 1.452 local terms energy: -155.035990 where: bonds (distance) C4'-P energy: -39.876 bonds (distance) P-C4' energy: -13.504 flat angles C4'-P-C4' energy: -35.919 flat angles P-C4'-P energy: -22.421 tors. eta vs tors. theta energy: -43.316 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 321 Temperature: 1.200000 Total energy: -541.071405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.071405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.071405 (E_RNA) where: Base-Base interactions energy: -383.572 where: short stacking energy: -147.095 Base-Backbone interact. energy: 1.448 local terms energy: -158.947798 where: bonds (distance) C4'-P energy: -37.769 bonds (distance) P-C4' energy: -15.184 flat angles C4'-P-C4' energy: -34.652 flat angles P-C4'-P energy: -28.713 tors. eta vs tors. theta energy: -42.630 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 321 Temperature: 1.250000 Total energy: -542.879128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.879128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.879128 (E_RNA) where: Base-Base interactions energy: -387.625 where: short stacking energy: -150.596 Base-Backbone interact. energy: 1.349 local terms energy: -156.602464 where: bonds (distance) C4'-P energy: -36.883 bonds (distance) P-C4' energy: -15.163 flat angles C4'-P-C4' energy: -35.571 flat angles P-C4'-P energy: -27.323 tors. eta vs tors. theta energy: -41.662 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 321 Temperature: 1.300000 Total energy: -557.770636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.770636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.770636 (E_RNA) where: Base-Base interactions energy: -403.113 where: short stacking energy: -144.917 Base-Backbone interact. energy: 1.106 local terms energy: -155.763409 where: bonds (distance) C4'-P energy: -38.747 bonds (distance) P-C4' energy: -15.653 flat angles C4'-P-C4' energy: -34.010 flat angles P-C4'-P energy: -25.589 tors. eta vs tors. theta energy: -41.764 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 321 Temperature: 1.350000 Total energy: -538.641192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.641192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.641192 (E_RNA) where: Base-Base interactions energy: -381.043 where: short stacking energy: -142.996 Base-Backbone interact. energy: 1.432 local terms energy: -159.029758 where: bonds (distance) C4'-P energy: -40.108 bonds (distance) P-C4' energy: -14.967 flat angles C4'-P-C4' energy: -35.158 flat angles P-C4'-P energy: -28.652 tors. eta vs tors. theta energy: -40.145 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 322 Temperature: 0.900000 Total energy: -556.032878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.032878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.032878 (E_RNA) where: Base-Base interactions energy: -399.953 where: short stacking energy: -149.494 Base-Backbone interact. energy: 1.237 local terms energy: -157.316834 where: bonds (distance) C4'-P energy: -38.755 bonds (distance) P-C4' energy: -13.666 flat angles C4'-P-C4' energy: -35.421 flat angles P-C4'-P energy: -28.472 tors. eta vs tors. theta energy: -41.002 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 322 Temperature: 0.950000 Total energy: -559.613190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.613190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.613190 (E_RNA) where: Base-Base interactions energy: -399.957 where: short stacking energy: -150.310 Base-Backbone interact. energy: 1.455 local terms energy: -161.111154 where: bonds (distance) C4'-P energy: -39.574 bonds (distance) P-C4' energy: -14.730 flat angles C4'-P-C4' energy: -36.215 flat angles P-C4'-P energy: -28.567 tors. eta vs tors. theta energy: -42.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 322 Temperature: 1.000000 Total energy: -556.986684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.986684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.986684 (E_RNA) where: Base-Base interactions energy: -395.970 where: short stacking energy: -153.963 Base-Backbone interact. energy: 1.452 local terms energy: -162.468917 where: bonds (distance) C4'-P energy: -39.707 bonds (distance) P-C4' energy: -14.286 flat angles C4'-P-C4' energy: -36.205 flat angles P-C4'-P energy: -29.202 tors. eta vs tors. theta energy: -43.068 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 322 Temperature: 1.050000 Total energy: -551.675046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.675046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.675046 (E_RNA) where: Base-Base interactions energy: -394.638 where: short stacking energy: -155.294 Base-Backbone interact. energy: 1.427 local terms energy: -158.464463 where: bonds (distance) C4'-P energy: -38.217 bonds (distance) P-C4' energy: -15.181 flat angles C4'-P-C4' energy: -33.397 flat angles P-C4'-P energy: -27.878 tors. eta vs tors. theta energy: -43.792 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 322 Temperature: 1.100000 Total energy: -554.031844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.031844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.031844 (E_RNA) where: Base-Base interactions energy: -396.140 where: short stacking energy: -153.996 Base-Backbone interact. energy: 0.146 local terms energy: -158.038532 where: bonds (distance) C4'-P energy: -36.908 bonds (distance) P-C4' energy: -15.138 flat angles C4'-P-C4' energy: -35.863 flat angles P-C4'-P energy: -27.401 tors. eta vs tors. theta energy: -42.727 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 322 Temperature: 1.150000 Total energy: -552.124081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.124081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.124081 (E_RNA) where: Base-Base interactions energy: -394.175 where: short stacking energy: -150.654 Base-Backbone interact. energy: 1.446 local terms energy: -159.394834 where: bonds (distance) C4'-P energy: -37.313 bonds (distance) P-C4' energy: -13.831 flat angles C4'-P-C4' energy: -36.353 flat angles P-C4'-P energy: -29.015 tors. eta vs tors. theta energy: -42.882 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 322 Temperature: 1.200000 Total energy: -551.010974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.010974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.010974 (E_RNA) where: Base-Base interactions energy: -390.847 where: short stacking energy: -152.714 Base-Backbone interact. energy: 1.209 local terms energy: -161.373244 where: bonds (distance) C4'-P energy: -38.676 bonds (distance) P-C4' energy: -15.160 flat angles C4'-P-C4' energy: -35.567 flat angles P-C4'-P energy: -28.864 tors. eta vs tors. theta energy: -43.107 Dist. restrs. and SS energy: 0.000 (S_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: 322 Temperature: 1.250000 Total energy: -546.176976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.176976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.176976 (E_RNA) where: Base-Base interactions energy: -389.075 where: short stacking energy: -151.748 Base-Backbone interact. energy: 1.403 local terms energy: -158.504608 where: bonds (distance) C4'-P energy: -38.378 bonds (distance) P-C4' energy: -15.660 flat angles C4'-P-C4' energy: -33.015 flat angles P-C4'-P energy: -28.297 tors. eta vs tors. theta energy: -43.154 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 322 Temperature: 1.300000 Total energy: -539.529768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.529768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.529768 (E_RNA) where: Base-Base interactions energy: -382.842 where: short stacking energy: -143.371 Base-Backbone interact. energy: 0.568 local terms energy: -157.255174 where: bonds (distance) C4'-P energy: -39.760 bonds (distance) P-C4' energy: -14.741 flat angles C4'-P-C4' energy: -36.150 flat angles P-C4'-P energy: -27.080 tors. eta vs tors. theta energy: -39.524 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 322 Temperature: 1.350000 Total energy: -548.144911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.144911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.144911 (E_RNA) where: Base-Base interactions energy: -392.232 where: short stacking energy: -151.240 Base-Backbone interact. energy: 4.143 local terms energy: -160.055842 where: bonds (distance) C4'-P energy: -38.022 bonds (distance) P-C4' energy: -15.392 flat angles C4'-P-C4' energy: -33.869 flat angles P-C4'-P energy: -29.099 tors. eta vs tors. theta energy: -43.674 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 323 Temperature: 0.900000 Total energy: -554.178416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.178416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.178416 (E_RNA) where: Base-Base interactions energy: -393.355 where: short stacking energy: -145.902 Base-Backbone interact. energy: 1.457 local terms energy: -162.280566 where: bonds (distance) C4'-P energy: -39.868 bonds (distance) P-C4' energy: -13.663 flat angles C4'-P-C4' energy: -35.302 flat angles P-C4'-P energy: -29.516 tors. eta vs tors. theta energy: -43.931 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 323 Temperature: 0.950000 Total energy: -561.521869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.521869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.521869 (E_RNA) where: Base-Base interactions energy: -403.905 where: short stacking energy: -150.064 Base-Backbone interact. energy: 1.452 local terms energy: -159.068902 where: bonds (distance) C4'-P energy: -37.992 bonds (distance) P-C4' energy: -14.955 flat angles C4'-P-C4' energy: -35.224 flat angles P-C4'-P energy: -29.210 tors. eta vs tors. theta energy: -41.687 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 323 Temperature: 1.000000 Total energy: -556.773804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.773804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.773804 (E_RNA) where: Base-Base interactions energy: -399.118 where: short stacking energy: -142.938 Base-Backbone interact. energy: 0.816 local terms energy: -158.471528 where: bonds (distance) C4'-P energy: -39.156 bonds (distance) P-C4' energy: -14.085 flat angles C4'-P-C4' energy: -35.573 flat angles P-C4'-P energy: -28.614 tors. eta vs tors. theta energy: -41.043 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 323 Temperature: 1.050000 Total energy: -554.273307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.273307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.273307 (E_RNA) where: Base-Base interactions energy: -396.411 where: short stacking energy: -150.022 Base-Backbone interact. energy: 1.325 local terms energy: -159.187196 where: bonds (distance) C4'-P energy: -39.467 bonds (distance) P-C4' energy: -15.135 flat angles C4'-P-C4' energy: -34.888 flat angles P-C4'-P energy: -27.433 tors. eta vs tors. theta energy: -42.264 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 323 Temperature: 1.100000 Total energy: -551.506798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.506798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.506798 (E_RNA) where: Base-Base interactions energy: -390.714 where: short stacking energy: -153.928 Base-Backbone interact. energy: 1.457 local terms energy: -162.249215 where: bonds (distance) C4'-P energy: -39.173 bonds (distance) P-C4' energy: -15.160 flat angles C4'-P-C4' energy: -34.369 flat angles P-C4'-P energy: -26.866 tors. eta vs tors. theta energy: -46.681 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 323 Temperature: 1.150000 Total energy: -546.254245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.254245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.254245 (E_RNA) where: Base-Base interactions energy: -397.457 where: short stacking energy: -141.673 Base-Backbone interact. energy: 1.127 local terms energy: -149.924296 where: bonds (distance) C4'-P energy: -36.432 bonds (distance) P-C4' energy: -14.191 flat angles C4'-P-C4' energy: -34.868 flat angles P-C4'-P energy: -25.620 tors. eta vs tors. theta energy: -38.812 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 323 Temperature: 1.200000 Total energy: -546.693875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.693875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.693875 (E_RNA) where: Base-Base interactions energy: -391.872 where: short stacking energy: -151.930 Base-Backbone interact. energy: 1.277 local terms energy: -156.099055 where: bonds (distance) C4'-P energy: -39.031 bonds (distance) P-C4' energy: -13.144 flat angles C4'-P-C4' energy: -33.664 flat angles P-C4'-P energy: -27.944 tors. eta vs tors. theta energy: -42.315 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 323 Temperature: 1.250000 Total energy: -540.276429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.276429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.276429 (E_RNA) where: Base-Base interactions energy: -384.218 where: short stacking energy: -147.236 Base-Backbone interact. energy: 1.399 local terms energy: -157.457487 where: bonds (distance) C4'-P energy: -39.876 bonds (distance) P-C4' energy: -13.877 flat angles C4'-P-C4' energy: -34.811 flat angles P-C4'-P energy: -27.553 tors. eta vs tors. theta energy: -41.340 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 323 Temperature: 1.300000 Total energy: -539.604152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.604152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.604152 (E_RNA) where: Base-Base interactions energy: -384.040 where: short stacking energy: -142.342 Base-Backbone interact. energy: 1.421 local terms energy: -156.986009 where: bonds (distance) C4'-P energy: -38.916 bonds (distance) P-C4' energy: -14.967 flat angles C4'-P-C4' energy: -35.109 flat angles P-C4'-P energy: -28.679 tors. eta vs tors. theta energy: -39.315 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 323 Temperature: 1.350000 Total energy: -538.530673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.530673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.530673 (E_RNA) where: Base-Base interactions energy: -385.132 where: short stacking energy: -151.764 Base-Backbone interact. energy: 1.409 local terms energy: -154.807889 where: bonds (distance) C4'-P energy: -38.271 bonds (distance) P-C4' energy: -12.070 flat angles C4'-P-C4' energy: -36.113 flat angles P-C4'-P energy: -26.837 tors. eta vs tors. theta energy: -41.517 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 324 Temperature: 0.900000 Total energy: -553.526272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.526272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.526272 (E_RNA) where: Base-Base interactions energy: -398.243 where: short stacking energy: -148.314 Base-Backbone interact. energy: 1.433 local terms energy: -156.716610 where: bonds (distance) C4'-P energy: -38.416 bonds (distance) P-C4' energy: -14.114 flat angles C4'-P-C4' energy: -35.480 flat angles P-C4'-P energy: -28.368 tors. eta vs tors. theta energy: -40.339 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 324 Temperature: 0.950000 Total energy: -552.958691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.958691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.958691 (E_RNA) where: Base-Base interactions energy: -391.242 where: short stacking energy: -152.662 Base-Backbone interact. energy: 1.457 local terms energy: -163.173552 where: bonds (distance) C4'-P energy: -37.628 bonds (distance) P-C4' energy: -15.396 flat angles C4'-P-C4' energy: -36.076 flat angles P-C4'-P energy: -28.656 tors. eta vs tors. theta energy: -45.417 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 324 Temperature: 1.000000 Total energy: -551.261234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.261234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.261234 (E_RNA) where: Base-Base interactions energy: -393.881 where: short stacking energy: -151.082 Base-Backbone interact. energy: 1.396 local terms energy: -158.776902 where: bonds (distance) C4'-P energy: -39.235 bonds (distance) P-C4' energy: -14.343 flat angles C4'-P-C4' energy: -35.639 flat angles P-C4'-P energy: -27.317 tors. eta vs tors. theta energy: -42.242 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 324 Temperature: 1.050000 Total energy: -545.567026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.567026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.567026 (E_RNA) where: Base-Base interactions energy: -388.914 where: short stacking energy: -150.586 Base-Backbone interact. energy: 1.331 local terms energy: -157.983566 where: bonds (distance) C4'-P energy: -39.281 bonds (distance) P-C4' energy: -14.899 flat angles C4'-P-C4' energy: -36.317 flat angles P-C4'-P energy: -26.874 tors. eta vs tors. theta energy: -40.613 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 324 Temperature: 1.100000 Total energy: -547.931889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.931889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.931889 (E_RNA) where: Base-Base interactions energy: -397.676 where: short stacking energy: -148.345 Base-Backbone interact. energy: 2.840 local terms energy: -153.096270 where: bonds (distance) C4'-P energy: -38.738 bonds (distance) P-C4' energy: -15.657 flat angles C4'-P-C4' energy: -33.656 flat angles P-C4'-P energy: -24.977 tors. eta vs tors. theta energy: -40.069 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 324 Temperature: 1.150000 Total energy: -543.501675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.501675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.501675 (E_RNA) where: Base-Base interactions energy: -389.492 where: short stacking energy: -149.428 Base-Backbone interact. energy: 1.330 local terms energy: -155.340448 where: bonds (distance) C4'-P energy: -37.363 bonds (distance) P-C4' energy: -13.367 flat angles C4'-P-C4' energy: -34.603 flat angles P-C4'-P energy: -29.055 tors. eta vs tors. theta energy: -40.953 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 324 Temperature: 1.200000 Total energy: -547.776434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.776434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.776434 (E_RNA) where: Base-Base interactions energy: -388.600 where: short stacking energy: -152.992 Base-Backbone interact. energy: 1.443 local terms energy: -160.619536 where: bonds (distance) C4'-P energy: -38.808 bonds (distance) P-C4' energy: -14.346 flat angles C4'-P-C4' energy: -36.131 flat angles P-C4'-P energy: -27.707 tors. eta vs tors. theta energy: -43.627 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 324 Temperature: 1.250000 Total energy: -547.862368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.862368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.862368 (E_RNA) where: Base-Base interactions energy: -392.951 where: short stacking energy: -152.338 Base-Backbone interact. energy: 1.409 local terms energy: -156.320203 where: bonds (distance) C4'-P energy: -39.139 bonds (distance) P-C4' energy: -15.650 flat angles C4'-P-C4' energy: -32.880 flat angles P-C4'-P energy: -27.489 tors. eta vs tors. theta energy: -41.162 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 324 Temperature: 1.300000 Total energy: -547.311774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.311774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.311774 (E_RNA) where: Base-Base interactions energy: -390.442 where: short stacking energy: -146.899 Base-Backbone interact. energy: 1.456 local terms energy: -158.326302 where: bonds (distance) C4'-P energy: -38.038 bonds (distance) P-C4' energy: -15.657 flat angles C4'-P-C4' energy: -34.705 flat angles P-C4'-P energy: -27.475 tors. eta vs tors. theta energy: -42.451 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 324 Temperature: 1.350000 Total energy: -534.192997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.192997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.192997 (E_RNA) where: Base-Base interactions energy: -377.056 where: short stacking energy: -139.619 Base-Backbone interact. energy: 1.120 local terms energy: -158.257459 where: bonds (distance) C4'-P energy: -39.637 bonds (distance) P-C4' energy: -15.188 flat angles C4'-P-C4' energy: -35.705 flat angles P-C4'-P energy: -29.164 tors. eta vs tors. theta energy: -38.564 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 325 Temperature: 0.900000 Total energy: -554.412420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.412420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.412420 (E_RNA) where: Base-Base interactions energy: -395.647 where: short stacking energy: -148.058 Base-Backbone interact. energy: 1.432 local terms energy: -160.197390 where: bonds (distance) C4'-P energy: -39.459 bonds (distance) P-C4' energy: -15.181 flat angles C4'-P-C4' energy: -35.409 flat angles P-C4'-P energy: -29.638 tors. eta vs tors. theta energy: -40.511 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 325 Temperature: 0.950000 Total energy: -556.712361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.712361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.712361 (E_RNA) where: Base-Base interactions energy: -394.280 where: short stacking energy: -156.029 Base-Backbone interact. energy: 1.385 local terms energy: -163.817883 where: bonds (distance) C4'-P energy: -39.128 bonds (distance) P-C4' energy: -14.709 flat angles C4'-P-C4' energy: -36.696 flat angles P-C4'-P energy: -28.284 tors. eta vs tors. theta energy: -45.001 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 325 Temperature: 1.000000 Total energy: -556.305308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.305308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.305308 (E_RNA) where: Base-Base interactions energy: -393.359 where: short stacking energy: -156.650 Base-Backbone interact. energy: 1.437 local terms energy: -164.383476 where: bonds (distance) C4'-P energy: -38.953 bonds (distance) P-C4' energy: -14.905 flat angles C4'-P-C4' energy: -36.057 flat angles P-C4'-P energy: -28.380 tors. eta vs tors. theta energy: -46.087 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 325 Temperature: 1.050000 Total energy: -555.445108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.445108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.445108 (E_RNA) where: Base-Base interactions energy: -397.769 where: short stacking energy: -157.350 Base-Backbone interact. energy: 1.399 local terms energy: -159.074414 where: bonds (distance) C4'-P energy: -37.861 bonds (distance) P-C4' energy: -14.905 flat angles C4'-P-C4' energy: -34.679 flat angles P-C4'-P energy: -27.160 tors. eta vs tors. theta energy: -44.468 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 325 Temperature: 1.100000 Total energy: -552.529541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.529541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.529541 (E_RNA) where: Base-Base interactions energy: -393.151 where: short stacking energy: -153.207 Base-Backbone interact. energy: 1.409 local terms energy: -160.787073 where: bonds (distance) C4'-P energy: -39.690 bonds (distance) P-C4' energy: -14.730 flat angles C4'-P-C4' energy: -36.659 flat angles P-C4'-P energy: -28.523 tors. eta vs tors. theta energy: -41.184 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 325 Temperature: 1.150000 Total energy: -551.019873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.019873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.019873 (E_RNA) where: Base-Base interactions energy: -391.073 where: short stacking energy: -153.124 Base-Backbone interact. energy: 1.324 local terms energy: -161.270629 where: bonds (distance) C4'-P energy: -38.961 bonds (distance) P-C4' energy: -15.417 flat angles C4'-P-C4' energy: -35.132 flat angles P-C4'-P energy: -28.265 tors. eta vs tors. theta energy: -43.496 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 325 Temperature: 1.200000 Total energy: -541.537415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.537415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.537415 (E_RNA) where: Base-Base interactions energy: -385.711 where: short stacking energy: -149.470 Base-Backbone interact. energy: 1.371 local terms energy: -157.197431 where: bonds (distance) C4'-P energy: -38.457 bonds (distance) P-C4' energy: -14.730 flat angles C4'-P-C4' energy: -35.252 flat angles P-C4'-P energy: -27.615 tors. eta vs tors. theta energy: -41.143 Dist. restrs. and SS energy: 0.000 (S_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: -539.031627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.031627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.031627 (E_RNA) where: Base-Base interactions energy: -381.821 where: short stacking energy: -140.396 Base-Backbone interact. energy: 1.395 local terms energy: -158.605130 where: bonds (distance) C4'-P energy: -38.556 bonds (distance) P-C4' energy: -14.455 flat angles C4'-P-C4' energy: -36.696 flat angles P-C4'-P energy: -26.789 tors. eta vs tors. theta energy: -42.110 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 325 Temperature: 1.300000 Total energy: -541.056896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.056896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.056896 (E_RNA) where: Base-Base interactions energy: -385.927 where: short stacking energy: -147.600 Base-Backbone interact. energy: 1.452 local terms energy: -156.582625 where: bonds (distance) C4'-P energy: -37.661 bonds (distance) P-C4' energy: -14.930 flat angles C4'-P-C4' energy: -35.444 flat angles P-C4'-P energy: -28.237 tors. eta vs tors. theta energy: -40.310 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 325 Temperature: 1.350000 Total energy: -547.567352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.567352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.567352 (E_RNA) where: Base-Base interactions energy: -393.250 where: short stacking energy: -150.793 Base-Backbone interact. energy: 1.445 local terms energy: -155.762608 where: bonds (distance) C4'-P energy: -38.772 bonds (distance) P-C4' energy: -14.706 flat angles C4'-P-C4' energy: -35.779 flat angles P-C4'-P energy: -26.453 tors. eta vs tors. theta energy: -40.054 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 326 Temperature: 0.900000 Total energy: -552.698943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.698943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.698943 (E_RNA) where: Base-Base interactions energy: -398.163 where: short stacking energy: -150.735 Base-Backbone interact. energy: 1.436 local terms energy: -155.971563 where: bonds (distance) C4'-P energy: -37.749 bonds (distance) P-C4' energy: -14.050 flat angles C4'-P-C4' energy: -34.403 flat angles P-C4'-P energy: -28.435 tors. eta vs tors. theta energy: -41.335 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 326 Temperature: 0.950000 Total energy: -554.777214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.777214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.777214 (E_RNA) where: Base-Base interactions energy: -398.391 where: short stacking energy: -150.329 Base-Backbone interact. energy: 1.446 local terms energy: -157.832598 where: bonds (distance) C4'-P energy: -37.393 bonds (distance) P-C4' energy: -14.117 flat angles C4'-P-C4' energy: -35.585 flat angles P-C4'-P energy: -29.602 tors. eta vs tors. theta energy: -41.135 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 326 Temperature: 1.000000 Total energy: -556.559406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.559406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.559406 (E_RNA) where: Base-Base interactions energy: -395.838 where: short stacking energy: -158.482 Base-Backbone interact. energy: 1.444 local terms energy: -162.165272 where: bonds (distance) C4'-P energy: -39.591 bonds (distance) P-C4' energy: -13.933 flat angles C4'-P-C4' energy: -33.900 flat angles P-C4'-P energy: -28.550 tors. eta vs tors. theta energy: -46.192 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 326 Temperature: 1.050000 Total energy: -553.564391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.564391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.564391 (E_RNA) where: Base-Base interactions energy: -393.687 where: short stacking energy: -154.771 Base-Backbone interact. energy: 1.454 local terms energy: -161.331096 where: bonds (distance) C4'-P energy: -36.606 bonds (distance) P-C4' energy: -14.737 flat angles C4'-P-C4' energy: -35.698 flat angles P-C4'-P energy: -29.149 tors. eta vs tors. theta energy: -45.141 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 326 Temperature: 1.100000 Total energy: -553.505555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.505555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.505555 (E_RNA) where: Base-Base interactions energy: -392.153 where: short stacking energy: -154.660 Base-Backbone interact. energy: 1.434 local terms energy: -162.785832 where: bonds (distance) C4'-P energy: -39.636 bonds (distance) P-C4' energy: -14.737 flat angles C4'-P-C4' energy: -35.123 flat angles P-C4'-P energy: -29.858 tors. eta vs tors. theta energy: -43.432 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 326 Temperature: 1.150000 Total energy: -538.285687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.285687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.285687 (E_RNA) where: Base-Base interactions energy: -384.727 where: short stacking energy: -143.188 Base-Backbone interact. energy: 2.095 local terms energy: -155.653446 where: bonds (distance) C4'-P energy: -35.249 bonds (distance) P-C4' energy: -15.421 flat angles C4'-P-C4' energy: -35.199 flat angles P-C4'-P energy: -27.296 tors. eta vs tors. theta energy: -42.490 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 326 Temperature: 1.200000 Total energy: -543.486272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.486272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.486272 (E_RNA) where: Base-Base interactions energy: -387.141 where: short stacking energy: -140.240 Base-Backbone interact. energy: 1.283 local terms energy: -157.628965 where: bonds (distance) C4'-P energy: -39.591 bonds (distance) P-C4' energy: -14.092 flat angles C4'-P-C4' energy: -36.991 flat angles P-C4'-P energy: -27.921 tors. eta vs tors. theta energy: -39.033 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 326 Temperature: 1.250000 Total energy: -531.872006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.872006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.872006 (E_RNA) where: Base-Base interactions energy: -379.019 where: short stacking energy: -139.175 Base-Backbone interact. energy: 1.207 local terms energy: -154.059956 where: bonds (distance) C4'-P energy: -39.744 bonds (distance) P-C4' energy: -15.188 flat angles C4'-P-C4' energy: -34.622 flat angles P-C4'-P energy: -25.906 tors. eta vs tors. theta energy: -38.600 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 326 Temperature: 1.300000 Total energy: -537.389701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.389701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.389701 (E_RNA) where: Base-Base interactions energy: -382.346 where: short stacking energy: -147.390 Base-Backbone interact. energy: 1.426 local terms energy: -156.469389 where: bonds (distance) C4'-P energy: -37.956 bonds (distance) P-C4' energy: -14.712 flat angles C4'-P-C4' energy: -32.784 flat angles P-C4'-P energy: -28.979 tors. eta vs tors. theta energy: -42.038 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 326 Temperature: 1.350000 Total energy: -548.813387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.813387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.813387 (E_RNA) where: Base-Base interactions energy: -392.259 where: short stacking energy: -148.051 Base-Backbone interact. energy: 0.989 local terms energy: -157.543126 where: bonds (distance) C4'-P energy: -38.196 bonds (distance) P-C4' energy: -15.650 flat angles C4'-P-C4' energy: -34.774 flat angles P-C4'-P energy: -26.467 tors. eta vs tors. theta energy: -42.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 327 Temperature: 0.900000 Total energy: -562.402409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.402409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.402409 (E_RNA) where: Base-Base interactions energy: -400.428 where: short stacking energy: -151.449 Base-Backbone interact. energy: 0.138 local terms energy: -162.112014 where: bonds (distance) C4'-P energy: -38.933 bonds (distance) P-C4' energy: -15.653 flat angles C4'-P-C4' energy: -35.972 flat angles P-C4'-P energy: -28.787 tors. eta vs tors. theta energy: -42.766 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 327 Temperature: 0.950000 Total energy: -556.565100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.565100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.565100 (E_RNA) where: Base-Base interactions energy: -395.083 where: short stacking energy: -155.042 Base-Backbone interact. energy: 1.442 local terms energy: -162.923986 where: bonds (distance) C4'-P energy: -38.544 bonds (distance) P-C4' energy: -15.163 flat angles C4'-P-C4' energy: -36.181 flat angles P-C4'-P energy: -28.068 tors. eta vs tors. theta energy: -44.968 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 327 Temperature: 1.000000 Total energy: -556.979524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.979524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.979524 (E_RNA) where: Base-Base interactions energy: -397.804 where: short stacking energy: -157.636 Base-Backbone interact. energy: 1.341 local terms energy: -160.516764 where: bonds (distance) C4'-P energy: -39.591 bonds (distance) P-C4' energy: -13.635 flat angles C4'-P-C4' energy: -34.083 flat angles P-C4'-P energy: -28.320 tors. eta vs tors. theta energy: -44.887 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 327 Temperature: 1.050000 Total energy: -557.547907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.547907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.547907 (E_RNA) where: Base-Base interactions energy: -400.905 where: short stacking energy: -155.844 Base-Backbone interact. energy: 1.494 local terms energy: -158.136213 where: bonds (distance) C4'-P energy: -37.422 bonds (distance) P-C4' energy: -13.405 flat angles C4'-P-C4' energy: -35.581 flat angles P-C4'-P energy: -28.920 tors. eta vs tors. theta energy: -42.808 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 327 Temperature: 1.100000 Total energy: -555.242221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.242221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.242221 (E_RNA) where: Base-Base interactions energy: -396.203 where: short stacking energy: -152.670 Base-Backbone interact. energy: 1.780 local terms energy: -160.819641 where: bonds (distance) C4'-P energy: -38.809 bonds (distance) P-C4' energy: -14.673 flat angles C4'-P-C4' energy: -36.079 flat angles P-C4'-P energy: -28.852 tors. eta vs tors. theta energy: -42.407 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 327 Temperature: 1.150000 Total energy: -543.744811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.744811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.744811 (E_RNA) where: Base-Base interactions energy: -387.718 where: short stacking energy: -145.986 Base-Backbone interact. energy: 0.163 local terms energy: -156.190021 where: bonds (distance) C4'-P energy: -39.219 bonds (distance) P-C4' energy: -15.389 flat angles C4'-P-C4' energy: -33.291 flat angles P-C4'-P energy: -26.506 tors. eta vs tors. theta energy: -41.785 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 327 Temperature: 1.200000 Total energy: -538.009901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.009901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.009901 (E_RNA) where: Base-Base interactions energy: -384.992 where: short stacking energy: -147.762 Base-Backbone interact. energy: 1.133 local terms energy: -154.150870 where: bonds (distance) C4'-P energy: -39.020 bonds (distance) P-C4' energy: -14.280 flat angles C4'-P-C4' energy: -34.152 flat angles P-C4'-P energy: -26.417 tors. eta vs tors. theta energy: -40.282 Dist. restrs. and SS energy: 0.000 (S_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: 327 Temperature: 1.250000 Total energy: -545.985725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.985725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.985725 (E_RNA) where: Base-Base interactions energy: -389.903 where: short stacking energy: -146.360 Base-Backbone interact. energy: 1.428 local terms energy: -157.510244 where: bonds (distance) C4'-P energy: -38.721 bonds (distance) P-C4' energy: -13.141 flat angles C4'-P-C4' energy: -34.820 flat angles P-C4'-P energy: -28.152 tors. eta vs tors. theta energy: -42.676 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 327 Temperature: 1.300000 Total energy: -547.034765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.034765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.034765 (E_RNA) where: Base-Base interactions energy: -388.962 where: short stacking energy: -148.613 Base-Backbone interact. energy: 0.411 local terms energy: -158.484103 where: bonds (distance) C4'-P energy: -39.173 bonds (distance) P-C4' energy: -14.877 flat angles C4'-P-C4' energy: -35.563 flat angles P-C4'-P energy: -24.824 tors. eta vs tors. theta energy: -44.047 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 327 Temperature: 1.350000 Total energy: -544.572659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.572659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.572659 (E_RNA) where: Base-Base interactions energy: -388.282 where: short stacking energy: -150.315 Base-Backbone interact. energy: 1.282 local terms energy: -157.572575 where: bonds (distance) C4'-P energy: -34.354 bonds (distance) P-C4' energy: -14.022 flat angles C4'-P-C4' energy: -34.844 flat angles P-C4'-P energy: -29.232 tors. eta vs tors. theta energy: -45.120 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 328 Temperature: 0.900000 Total energy: -562.569778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.569778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.569778 (E_RNA) where: Base-Base interactions energy: -401.538 where: short stacking energy: -155.712 Base-Backbone interact. energy: -0.050 local terms energy: -160.981777 where: bonds (distance) C4'-P energy: -37.869 bonds (distance) P-C4' energy: -14.473 flat angles C4'-P-C4' energy: -35.746 flat angles P-C4'-P energy: -29.856 tors. eta vs tors. theta energy: -43.037 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 328 Temperature: 0.950000 Total energy: -557.267046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.267046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.267046 (E_RNA) where: Base-Base interactions energy: -395.085 where: short stacking energy: -156.913 Base-Backbone interact. energy: 1.239 local terms energy: -163.421174 where: bonds (distance) C4'-P energy: -39.992 bonds (distance) P-C4' energy: -12.200 flat angles C4'-P-C4' energy: -36.586 flat angles P-C4'-P energy: -28.116 tors. eta vs tors. theta energy: -46.526 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 328 Temperature: 1.000000 Total energy: -546.763016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.763016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.763016 (E_RNA) where: Base-Base interactions energy: -388.912 where: short stacking energy: -148.270 Base-Backbone interact. energy: 1.454 local terms energy: -159.305186 where: bonds (distance) C4'-P energy: -38.995 bonds (distance) P-C4' energy: -14.346 flat angles C4'-P-C4' energy: -35.964 flat angles P-C4'-P energy: -28.223 tors. eta vs tors. theta energy: -41.777 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 328 Temperature: 1.050000 Total energy: -552.558915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.558915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.558915 (E_RNA) where: Base-Base interactions energy: -392.787 where: short stacking energy: -152.362 Base-Backbone interact. energy: 1.431 local terms energy: -161.202931 where: bonds (distance) C4'-P energy: -39.031 bonds (distance) P-C4' energy: -14.737 flat angles C4'-P-C4' energy: -35.232 flat angles P-C4'-P energy: -28.721 tors. eta vs tors. theta energy: -43.482 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 328 Temperature: 1.100000 Total energy: -554.900599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.900599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.900599 (E_RNA) where: Base-Base interactions energy: -394.532 where: short stacking energy: -150.967 Base-Backbone interact. energy: 1.444 local terms energy: -161.813181 where: bonds (distance) C4'-P energy: -38.880 bonds (distance) P-C4' energy: -14.350 flat angles C4'-P-C4' energy: -35.198 flat angles P-C4'-P energy: -29.835 tors. eta vs tors. theta energy: -43.551 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 328 Temperature: 1.150000 Total energy: -546.159475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.159475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.159475 (E_RNA) where: Base-Base interactions energy: -386.890 where: short stacking energy: -146.880 Base-Backbone interact. energy: 1.457 local terms energy: -160.725771 where: bonds (distance) C4'-P energy: -39.235 bonds (distance) P-C4' energy: -15.653 flat angles C4'-P-C4' energy: -34.812 flat angles P-C4'-P energy: -28.615 tors. eta vs tors. theta energy: -42.410 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 328 Temperature: 1.200000 Total energy: -548.463643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.463643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.463643 (E_RNA) where: Base-Base interactions energy: -389.867 where: short stacking energy: -153.411 Base-Backbone interact. energy: 1.400 local terms energy: -159.996597 where: bonds (distance) C4'-P energy: -39.371 bonds (distance) P-C4' energy: -12.648 flat angles C4'-P-C4' energy: -36.347 flat angles P-C4'-P energy: -28.045 tors. eta vs tors. theta energy: -43.586 Dist. restrs. and SS energy: 0.000 (S_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: 328 Temperature: 1.250000 Total energy: -544.263108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.263108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.263108 (E_RNA) where: Base-Base interactions energy: -386.228 where: short stacking energy: -148.901 Base-Backbone interact. energy: 1.216 local terms energy: -159.251480 where: bonds (distance) C4'-P energy: -39.628 bonds (distance) P-C4' energy: -15.417 flat angles C4'-P-C4' energy: -36.285 flat angles P-C4'-P energy: -25.193 tors. eta vs tors. theta energy: -42.729 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 328 Temperature: 1.300000 Total energy: -542.356225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.356225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.356225 (E_RNA) where: Base-Base interactions energy: -388.076 where: short stacking energy: -142.122 Base-Backbone interact. energy: 1.457 local terms energy: -155.736845 where: bonds (distance) C4'-P energy: -39.459 bonds (distance) P-C4' energy: -15.414 flat angles C4'-P-C4' energy: -35.959 flat angles P-C4'-P energy: -24.905 tors. eta vs tors. theta energy: -40.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 328 Temperature: 1.350000 Total energy: -551.809133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.809133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.809133 (E_RNA) where: Base-Base interactions energy: -395.604 where: short stacking energy: -151.096 Base-Backbone interact. energy: 1.450 local terms energy: -157.654761 where: bonds (distance) C4'-P energy: -38.738 bonds (distance) P-C4' energy: -13.942 flat angles C4'-P-C4' energy: -35.819 flat angles P-C4'-P energy: -27.303 tors. eta vs tors. theta energy: -41.853 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 329 Temperature: 0.900000 Total energy: -560.401414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.401414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.401414 (E_RNA) where: Base-Base interactions energy: -400.415 where: short stacking energy: -154.424 Base-Backbone interact. energy: -0.495 local terms energy: -159.490964 where: bonds (distance) C4'-P energy: -38.738 bonds (distance) P-C4' energy: -14.875 flat angles C4'-P-C4' energy: -35.017 flat angles P-C4'-P energy: -27.287 tors. eta vs tors. theta energy: -43.575 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 329 Temperature: 0.950000 Total energy: -556.452264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.452264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.452264 (E_RNA) where: Base-Base interactions energy: -396.651 where: short stacking energy: -155.334 Base-Backbone interact. energy: 1.453 local terms energy: -161.253272 where: bonds (distance) C4'-P energy: -38.651 bonds (distance) P-C4' energy: -15.421 flat angles C4'-P-C4' energy: -34.594 flat angles P-C4'-P energy: -28.781 tors. eta vs tors. theta energy: -43.807 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 329 Temperature: 1.000000 Total energy: -554.934873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.934873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.934873 (E_RNA) where: Base-Base interactions energy: -394.632 where: short stacking energy: -153.460 Base-Backbone interact. energy: 1.445 local terms energy: -161.748124 where: bonds (distance) C4'-P energy: -38.436 bonds (distance) P-C4' energy: -15.417 flat angles C4'-P-C4' energy: -35.766 flat angles P-C4'-P energy: -27.731 tors. eta vs tors. theta energy: -44.398 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 329 Temperature: 1.050000 Total energy: -553.531491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.531491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.531491 (E_RNA) where: Base-Base interactions energy: -393.336 where: short stacking energy: -153.479 Base-Backbone interact. energy: 1.826 local terms energy: -162.021529 where: bonds (distance) C4'-P energy: -37.256 bonds (distance) P-C4' energy: -15.156 flat angles C4'-P-C4' energy: -35.583 flat angles P-C4'-P energy: -29.421 tors. eta vs tors. theta energy: -44.605 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 329 Temperature: 1.100000 Total energy: -555.111513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.111513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.111513 (E_RNA) where: Base-Base interactions energy: -395.484 where: short stacking energy: -151.334 Base-Backbone interact. energy: 0.403 local terms energy: -160.030805 where: bonds (distance) C4'-P energy: -39.885 bonds (distance) P-C4' energy: -14.973 flat angles C4'-P-C4' energy: -35.114 flat angles P-C4'-P energy: -28.202 tors. eta vs tors. theta energy: -41.856 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 329 Temperature: 1.150000 Total energy: -550.172342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.172342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.172342 (E_RNA) where: Base-Base interactions energy: -393.977 where: short stacking energy: -152.323 Base-Backbone interact. energy: 1.453 local terms energy: -157.648722 where: bonds (distance) C4'-P energy: -39.885 bonds (distance) P-C4' energy: -14.402 flat angles C4'-P-C4' energy: -34.915 flat angles P-C4'-P energy: -25.456 tors. eta vs tors. theta energy: -42.991 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 329 Temperature: 1.200000 Total energy: -547.760246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.760246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.760246 (E_RNA) where: Base-Base interactions energy: -390.515 where: short stacking energy: -154.422 Base-Backbone interact. energy: 1.419 local terms energy: -158.664964 where: bonds (distance) C4'-P energy: -35.012 bonds (distance) P-C4' energy: -15.188 flat angles C4'-P-C4' energy: -36.319 flat angles P-C4'-P energy: -28.180 tors. eta vs tors. theta energy: -43.966 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. 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: -545.530731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.530731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.530731 (E_RNA) where: Base-Base interactions energy: -388.640 where: short stacking energy: -145.815 Base-Backbone interact. energy: 1.173 local terms energy: -158.063238 where: bonds (distance) C4'-P energy: -39.023 bonds (distance) P-C4' energy: -13.378 flat angles C4'-P-C4' energy: -36.344 flat angles P-C4'-P energy: -27.812 tors. eta vs tors. theta energy: -41.506 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 329 Temperature: 1.300000 Total energy: -556.102819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.102819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.102819 (E_RNA) where: Base-Base interactions energy: -399.147 where: short stacking energy: -151.939 Base-Backbone interact. energy: 1.211 local terms energy: -158.167096 where: bonds (distance) C4'-P energy: -38.170 bonds (distance) P-C4' energy: -14.644 flat angles C4'-P-C4' energy: -33.744 flat angles P-C4'-P energy: -29.371 tors. eta vs tors. theta energy: -42.238 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 329 Temperature: 1.350000 Total energy: -548.154982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.154982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.154982 (E_RNA) where: Base-Base interactions energy: -392.743 where: short stacking energy: -145.120 Base-Backbone interact. energy: 1.226 local terms energy: -156.637537 where: bonds (distance) C4'-P energy: -37.671 bonds (distance) P-C4' energy: -15.417 flat angles C4'-P-C4' energy: -34.614 flat angles P-C4'-P energy: -27.825 tors. eta vs tors. theta energy: -41.111 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 330 Temperature: 0.900000 Total energy: -557.491177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.491177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.491177 (E_RNA) where: Base-Base interactions energy: -399.392 where: short stacking energy: -153.979 Base-Backbone interact. energy: -0.169 local terms energy: -157.929577 where: bonds (distance) C4'-P energy: -36.797 bonds (distance) P-C4' energy: -15.188 flat angles C4'-P-C4' energy: -34.219 flat angles P-C4'-P energy: -28.286 tors. eta vs tors. theta energy: -43.441 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 330 Temperature: 0.950000 Total energy: -558.840196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.840196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.840196 (E_RNA) where: Base-Base interactions energy: -397.384 where: short stacking energy: -154.576 Base-Backbone interact. energy: 1.580 local terms energy: -163.035739 where: bonds (distance) C4'-P energy: -39.512 bonds (distance) P-C4' energy: -14.691 flat angles C4'-P-C4' energy: -35.922 flat angles P-C4'-P energy: -29.013 tors. eta vs tors. theta energy: -43.897 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 330 Temperature: 1.000000 Total energy: -558.421204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.421204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.421204 (E_RNA) where: Base-Base interactions energy: -401.939 where: short stacking energy: -150.062 Base-Backbone interact. energy: 1.363 local terms energy: -157.845111 where: bonds (distance) C4'-P energy: -36.669 bonds (distance) P-C4' energy: -14.184 flat angles C4'-P-C4' energy: -36.435 flat angles P-C4'-P energy: -29.538 tors. eta vs tors. theta energy: -41.019 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 330 Temperature: 1.050000 Total energy: -552.703929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.703929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.703929 (E_RNA) where: Base-Base interactions energy: -398.488 where: short stacking energy: -153.314 Base-Backbone interact. energy: 1.452 local terms energy: -155.667481 where: bonds (distance) C4'-P energy: -38.163 bonds (distance) P-C4' energy: -13.138 flat angles C4'-P-C4' energy: -36.266 flat angles P-C4'-P energy: -25.513 tors. eta vs tors. theta energy: -42.588 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 330 Temperature: 1.100000 Total energy: -548.769395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.769395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.769395 (E_RNA) where: Base-Base interactions energy: -391.189 where: short stacking energy: -150.406 Base-Backbone interact. energy: 1.455 local terms energy: -159.035308 where: bonds (distance) C4'-P energy: -39.591 bonds (distance) P-C4' energy: -14.734 flat angles C4'-P-C4' energy: -34.739 flat angles P-C4'-P energy: -25.870 tors. eta vs tors. theta energy: -44.102 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 330 Temperature: 1.150000 Total energy: -550.706650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.706650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.706650 (E_RNA) where: Base-Base interactions energy: -390.593 where: short stacking energy: -155.050 Base-Backbone interact. energy: 1.289 local terms energy: -161.403216 where: bonds (distance) C4'-P energy: -39.876 bonds (distance) P-C4' energy: -15.389 flat angles C4'-P-C4' energy: -32.838 flat angles P-C4'-P energy: -28.960 tors. eta vs tors. theta energy: -44.340 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 330 Temperature: 1.200000 Total energy: -543.554542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.554542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.554542 (E_RNA) where: Base-Base interactions energy: -392.062 where: short stacking energy: -148.587 Base-Backbone interact. energy: 3.026 local terms energy: -154.517730 where: bonds (distance) C4'-P energy: -39.475 bonds (distance) P-C4' energy: -11.213 flat angles C4'-P-C4' energy: -33.733 flat angles P-C4'-P energy: -28.502 tors. eta vs tors. theta energy: -41.595 Dist. restrs. and SS energy: 0.000 (S_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: 330 Temperature: 1.250000 Total energy: -547.591909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.591909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.591909 (E_RNA) where: Base-Base interactions energy: -394.917 where: short stacking energy: -155.597 Base-Backbone interact. energy: 1.165 local terms energy: -153.840394 where: bonds (distance) C4'-P energy: -36.341 bonds (distance) P-C4' energy: -12.945 flat angles C4'-P-C4' energy: -32.880 flat angles P-C4'-P energy: -27.196 tors. eta vs tors. theta energy: -44.478 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 330 Temperature: 1.300000 Total energy: -545.568499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.568499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.568499 (E_RNA) where: Base-Base interactions energy: -386.809 where: short stacking energy: -153.042 Base-Backbone interact. energy: 1.452 local terms energy: -160.211412 where: bonds (distance) C4'-P energy: -38.035 bonds (distance) P-C4' energy: -13.620 flat angles C4'-P-C4' energy: -35.464 flat angles P-C4'-P energy: -28.444 tors. eta vs tors. theta energy: -44.648 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 330 Temperature: 1.350000 Total energy: -547.198820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.198820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.198820 (E_RNA) where: Base-Base interactions energy: -387.860 where: short stacking energy: -152.734 Base-Backbone interact. energy: 0.797 local terms energy: -160.135732 where: bonds (distance) C4'-P energy: -39.583 bonds (distance) P-C4' energy: -13.589 flat angles C4'-P-C4' energy: -35.401 flat angles P-C4'-P energy: -27.591 tors. eta vs tors. theta energy: -43.971 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 331 Temperature: 0.900000 Total energy: -560.346679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.346679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.346679 (E_RNA) where: Base-Base interactions energy: -399.079 where: short stacking energy: -156.620 Base-Backbone interact. energy: 1.449 local terms energy: -162.717188 where: bonds (distance) C4'-P energy: -39.049 bonds (distance) P-C4' energy: -15.424 flat angles C4'-P-C4' energy: -36.357 flat angles P-C4'-P energy: -28.439 tors. eta vs tors. theta energy: -43.449 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 331 Temperature: 0.950000 Total energy: -556.501688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.501688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.501688 (E_RNA) where: Base-Base interactions energy: -396.623 where: short stacking energy: -154.253 Base-Backbone interact. energy: 1.929 local terms energy: -161.807122 where: bonds (distance) C4'-P energy: -39.669 bonds (distance) P-C4' energy: -13.951 flat angles C4'-P-C4' energy: -36.553 flat angles P-C4'-P energy: -27.872 tors. eta vs tors. theta energy: -43.761 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 331 Temperature: 1.000000 Total energy: -556.780336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.780336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.780336 (E_RNA) where: Base-Base interactions energy: -395.066 where: short stacking energy: -157.655 Base-Backbone interact. energy: 1.455 local terms energy: -163.169018 where: bonds (distance) C4'-P energy: -38.995 bonds (distance) P-C4' energy: -15.392 flat angles C4'-P-C4' energy: -35.154 flat angles P-C4'-P energy: -27.554 tors. eta vs tors. theta energy: -46.073 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 331 Temperature: 1.050000 Total energy: -553.301253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.301253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.301253 (E_RNA) where: Base-Base interactions energy: -392.223 where: short stacking energy: -154.953 Base-Backbone interact. energy: 0.516 local terms energy: -161.594253 where: bonds (distance) C4'-P energy: -36.590 bonds (distance) P-C4' energy: -15.184 flat angles C4'-P-C4' energy: -35.540 flat angles P-C4'-P energy: -28.552 tors. eta vs tors. theta energy: -45.727 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 331 Temperature: 1.100000 Total energy: -561.157953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.157953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.157953 (E_RNA) where: Base-Base interactions energy: -405.698 where: short stacking energy: -148.013 Base-Backbone interact. energy: 0.882 local terms energy: -156.341871 where: bonds (distance) C4'-P energy: -37.041 bonds (distance) P-C4' energy: -12.722 flat angles C4'-P-C4' energy: -36.533 flat angles P-C4'-P energy: -27.919 tors. eta vs tors. theta energy: -42.127 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 331 Temperature: 1.150000 Total energy: -550.720537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.720537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.720537 (E_RNA) where: Base-Base interactions energy: -396.690 where: short stacking energy: -148.191 Base-Backbone interact. energy: 0.530 local terms energy: -154.560022 where: bonds (distance) C4'-P energy: -35.152 bonds (distance) P-C4' energy: -14.483 flat angles C4'-P-C4' energy: -34.727 flat angles P-C4'-P energy: -28.523 tors. eta vs tors. theta energy: -41.675 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 331 Temperature: 1.200000 Total energy: -550.672812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.672812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.672812 (E_RNA) where: Base-Base interactions energy: -389.905 where: short stacking energy: -150.309 Base-Backbone interact. energy: 1.382 local terms energy: -162.149668 where: bonds (distance) C4'-P energy: -38.845 bonds (distance) P-C4' energy: -15.396 flat angles C4'-P-C4' energy: -36.558 flat angles P-C4'-P energy: -27.683 tors. eta vs tors. theta energy: -43.668 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 331 Temperature: 1.250000 Total energy: -546.992769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.992769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.992769 (E_RNA) where: Base-Base interactions energy: -386.408 where: short stacking energy: -149.858 Base-Backbone interact. energy: 0.350 local terms energy: -160.934250 where: bonds (distance) C4'-P energy: -39.066 bonds (distance) P-C4' energy: -14.451 flat angles C4'-P-C4' energy: -35.462 flat angles P-C4'-P energy: -28.092 tors. eta vs tors. theta energy: -43.864 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 331 Temperature: 1.300000 Total energy: -546.846565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.846565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.846565 (E_RNA) where: Base-Base interactions energy: -386.855 where: short stacking energy: -149.595 Base-Backbone interact. energy: 1.141 local terms energy: -161.132969 where: bonds (distance) C4'-P energy: -38.721 bonds (distance) P-C4' energy: -14.448 flat angles C4'-P-C4' energy: -34.973 flat angles P-C4'-P energy: -28.747 tors. eta vs tors. theta energy: -44.243 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 331 Temperature: 1.350000 Total energy: -536.394428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.394428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.394428 (E_RNA) where: Base-Base interactions energy: -377.361 where: short stacking energy: -140.218 Base-Backbone interact. energy: 1.285 local terms energy: -160.318200 where: bonds (distance) C4'-P energy: -38.171 bonds (distance) P-C4' energy: -14.712 flat angles C4'-P-C4' energy: -35.461 flat angles P-C4'-P energy: -29.645 tors. eta vs tors. theta energy: -42.328 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 332 Temperature: 0.900000 Total energy: -558.543774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.543774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.543774 (E_RNA) where: Base-Base interactions energy: -396.006 where: short stacking energy: -156.441 Base-Backbone interact. energy: 1.437 local terms energy: -163.974481 where: bonds (distance) C4'-P energy: -38.809 bonds (distance) P-C4' energy: -15.657 flat angles C4'-P-C4' energy: -36.508 flat angles P-C4'-P energy: -29.188 tors. eta vs tors. theta energy: -43.812 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 332 Temperature: 0.950000 Total energy: -561.590546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.590546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.590546 (E_RNA) where: Base-Base interactions energy: -401.198 where: short stacking energy: -154.999 Base-Backbone interact. energy: 1.354 local terms energy: -161.745954 where: bonds (distance) C4'-P energy: -39.297 bonds (distance) P-C4' energy: -14.240 flat angles C4'-P-C4' energy: -35.376 flat angles P-C4'-P energy: -29.167 tors. eta vs tors. theta energy: -43.666 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 332 Temperature: 1.000000 Total energy: -556.907493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.907493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.907493 (E_RNA) where: Base-Base interactions energy: -396.304 where: short stacking energy: -157.198 Base-Backbone interact. energy: 1.232 local terms energy: -161.835400 where: bonds (distance) C4'-P energy: -35.393 bonds (distance) P-C4' energy: -15.142 flat angles C4'-P-C4' energy: -35.727 flat angles P-C4'-P energy: -28.660 tors. eta vs tors. theta energy: -46.914 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 332 Temperature: 1.050000 Total energy: -557.192581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.192581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.192581 (E_RNA) where: Base-Base interactions energy: -396.932 where: short stacking energy: -152.678 Base-Backbone interact. energy: 1.293 local terms energy: -161.553261 where: bonds (distance) C4'-P energy: -38.482 bonds (distance) P-C4' energy: -15.650 flat angles C4'-P-C4' energy: -36.149 flat angles P-C4'-P energy: -28.752 tors. eta vs tors. theta energy: -42.521 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 332 Temperature: 1.100000 Total energy: -552.273911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.273911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.273911 (E_RNA) where: Base-Base interactions energy: -394.970 where: short stacking energy: -145.095 Base-Backbone interact. energy: 1.449 local terms energy: -158.753534 where: bonds (distance) C4'-P energy: -39.103 bonds (distance) P-C4' energy: -14.473 flat angles C4'-P-C4' energy: -36.249 flat angles P-C4'-P energy: -28.348 tors. eta vs tors. theta energy: -40.580 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 332 Temperature: 1.150000 Total energy: -555.487917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.487917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.487917 (E_RNA) where: Base-Base interactions energy: -396.774 where: short stacking energy: -146.829 Base-Backbone interact. energy: 0.886 local terms energy: -159.599784 where: bonds (distance) C4'-P energy: -39.459 bonds (distance) P-C4' energy: -15.421 flat angles C4'-P-C4' energy: -35.227 flat angles P-C4'-P energy: -28.063 tors. eta vs tors. theta energy: -41.430 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 332 Temperature: 1.200000 Total energy: -552.807845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.807845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.807845 (E_RNA) where: Base-Base interactions energy: -396.300 where: short stacking energy: -152.919 Base-Backbone interact. energy: -1.148 local terms energy: -155.359854 where: bonds (distance) C4'-P energy: -37.753 bonds (distance) P-C4' energy: -13.508 flat angles C4'-P-C4' energy: -34.000 flat angles P-C4'-P energy: -27.575 tors. eta vs tors. theta energy: -42.524 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 332 Temperature: 1.250000 Total energy: -551.120849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.120849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.120849 (E_RNA) where: Base-Base interactions energy: -393.160 where: short stacking energy: -153.866 Base-Backbone interact. energy: 0.885 local terms energy: -158.845230 where: bonds (distance) C4'-P energy: -39.529 bonds (distance) P-C4' energy: -14.402 flat angles C4'-P-C4' energy: -35.306 flat angles P-C4'-P energy: -25.890 tors. eta vs tors. theta energy: -43.718 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 332 Temperature: 1.300000 Total energy: -551.431686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.431686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.431686 (E_RNA) where: Base-Base interactions energy: -392.050 where: short stacking energy: -150.752 Base-Backbone interact. energy: 1.455 local terms energy: -160.836464 where: bonds (distance) C4'-P energy: -39.537 bonds (distance) P-C4' energy: -15.421 flat angles C4'-P-C4' energy: -35.540 flat angles P-C4'-P energy: -26.386 tors. eta vs tors. theta energy: -43.952 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 332 Temperature: 1.350000 Total energy: -537.774173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.774173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.774173 (E_RNA) where: Base-Base interactions energy: -382.571 where: short stacking energy: -149.015 Base-Backbone interact. energy: -0.039 local terms energy: -155.164061 where: bonds (distance) C4'-P energy: -38.394 bonds (distance) P-C4' energy: -14.948 flat angles C4'-P-C4' energy: -31.973 flat angles P-C4'-P energy: -28.227 tors. eta vs tors. theta energy: -41.623 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 333 Temperature: 0.900000 Total energy: -558.156471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.156471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.156471 (E_RNA) where: Base-Base interactions energy: -397.320 where: short stacking energy: -153.012 Base-Backbone interact. energy: 1.451 local terms energy: -162.287002 where: bonds (distance) C4'-P energy: -39.529 bonds (distance) P-C4' energy: -15.421 flat angles C4'-P-C4' energy: -35.720 flat angles P-C4'-P energy: -27.600 tors. eta vs tors. theta energy: -44.016 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 333 Temperature: 0.950000 Total energy: -560.423053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.423053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.423053 (E_RNA) where: Base-Base interactions energy: -401.909 where: short stacking energy: -154.099 Base-Backbone interact. energy: 1.771 local terms energy: -160.284380 where: bonds (distance) C4'-P energy: -38.845 bonds (distance) P-C4' energy: -15.156 flat angles C4'-P-C4' energy: -36.244 flat angles P-C4'-P energy: -28.345 tors. eta vs tors. theta energy: -41.693 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 333 Temperature: 1.000000 Total energy: -552.518004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.518004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.518004 (E_RNA) where: Base-Base interactions energy: -395.654 where: short stacking energy: -149.964 Base-Backbone interact. energy: 0.431 local terms energy: -157.295085 where: bonds (distance) C4'-P energy: -37.939 bonds (distance) P-C4' energy: -13.310 flat angles C4'-P-C4' energy: -35.925 flat angles P-C4'-P energy: -27.681 tors. eta vs tors. theta energy: -42.441 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 333 Temperature: 1.050000 Total energy: -557.613141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.613141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.613141 (E_RNA) where: Base-Base interactions energy: -401.495 where: short stacking energy: -155.092 Base-Backbone interact. energy: 0.403 local terms energy: -156.521234 where: bonds (distance) C4'-P energy: -39.165 bonds (distance) P-C4' energy: -12.690 flat angles C4'-P-C4' energy: -33.363 flat angles P-C4'-P energy: -27.802 tors. eta vs tors. theta energy: -43.502 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 333 Temperature: 1.100000 Total energy: -554.803152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.803152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.803152 (E_RNA) where: Base-Base interactions energy: -398.046 where: short stacking energy: -152.961 Base-Backbone interact. energy: 1.443 local terms energy: -158.199831 where: bonds (distance) C4'-P energy: -38.402 bonds (distance) P-C4' energy: -15.188 flat angles C4'-P-C4' energy: -32.806 flat angles P-C4'-P energy: -29.019 tors. eta vs tors. theta energy: -42.785 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 333 Temperature: 1.150000 Total energy: -553.040769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.040769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.040769 (E_RNA) where: Base-Base interactions energy: -392.312 where: short stacking energy: -153.389 Base-Backbone interact. energy: 1.451 local terms energy: -162.179508 where: bonds (distance) C4'-P energy: -38.614 bonds (distance) P-C4' energy: -14.955 flat angles C4'-P-C4' energy: -35.904 flat angles P-C4'-P energy: -27.869 tors. eta vs tors. theta energy: -44.838 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 333 Temperature: 1.200000 Total energy: -556.200518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.200518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.200518 (E_RNA) where: Base-Base interactions energy: -398.443 where: short stacking energy: -143.409 Base-Backbone interact. energy: 1.328 local terms energy: -159.085608 where: bonds (distance) C4'-P energy: -39.023 bonds (distance) P-C4' energy: -15.163 flat angles C4'-P-C4' energy: -33.084 flat angles P-C4'-P energy: -29.485 tors. eta vs tors. theta energy: -42.331 Dist. restrs. and SS energy: 0.000 (S_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: 333 Temperature: 1.250000 Total energy: -542.083080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.083080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.083080 (E_RNA) where: Base-Base interactions energy: -385.752 where: short stacking energy: -145.182 Base-Backbone interact. energy: 1.456 local terms energy: -157.787021 where: bonds (distance) C4'-P energy: -39.868 bonds (distance) P-C4' energy: -13.433 flat angles C4'-P-C4' energy: -34.394 flat angles P-C4'-P energy: -28.188 tors. eta vs tors. theta energy: -41.903 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 333 Temperature: 1.300000 Total energy: -547.839511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.839511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.839511 (E_RNA) where: Base-Base interactions energy: -391.676 where: short stacking energy: -146.666 Base-Backbone interact. energy: 1.454 local terms energy: -157.617566 where: bonds (distance) C4'-P energy: -39.868 bonds (distance) P-C4' energy: -14.476 flat angles C4'-P-C4' energy: -32.169 flat angles P-C4'-P energy: -29.443 tors. eta vs tors. theta energy: -41.661 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 333 Temperature: 1.350000 Total energy: -538.192397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.192397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.192397 (E_RNA) where: Base-Base interactions energy: -384.215 where: short stacking energy: -144.602 Base-Backbone interact. energy: 1.444 local terms energy: -155.421285 where: bonds (distance) C4'-P energy: -36.002 bonds (distance) P-C4' energy: -15.181 flat angles C4'-P-C4' energy: -34.203 flat angles P-C4'-P energy: -28.497 tors. eta vs tors. theta energy: -41.539 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 334 Temperature: 0.900000 Total energy: -564.935606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.935606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.935606 (E_RNA) where: Base-Base interactions energy: -402.897 where: short stacking energy: -151.961 Base-Backbone interact. energy: -0.485 local terms energy: -161.553896 where: bonds (distance) C4'-P energy: -38.891 bonds (distance) P-C4' energy: -15.417 flat angles C4'-P-C4' energy: -35.017 flat angles P-C4'-P energy: -28.843 tors. eta vs tors. theta energy: -43.385 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 334 Temperature: 0.950000 Total energy: -554.574106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.574106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.574106 (E_RNA) where: Base-Base interactions energy: -394.700 where: short stacking energy: -154.182 Base-Backbone interact. energy: 1.394 local terms energy: -161.268161 where: bonds (distance) C4'-P energy: -37.811 bonds (distance) P-C4' energy: -14.970 flat angles C4'-P-C4' energy: -35.551 flat angles P-C4'-P energy: -28.845 tors. eta vs tors. theta energy: -44.092 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 334 Temperature: 1.000000 Total energy: -559.025135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.025135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.025135 (E_RNA) where: Base-Base interactions energy: -399.265 where: short stacking energy: -153.522 Base-Backbone interact. energy: 0.692 local terms energy: -160.452366 where: bonds (distance) C4'-P energy: -38.142 bonds (distance) P-C4' energy: -14.047 flat angles C4'-P-C4' energy: -35.375 flat angles P-C4'-P energy: -29.611 tors. eta vs tors. theta energy: -43.277 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 334 Temperature: 1.050000 Total energy: -554.059785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.059785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.059785 (E_RNA) where: Base-Base interactions energy: -391.280 where: short stacking energy: -155.373 Base-Backbone interact. energy: 1.456 local terms energy: -164.236164 where: bonds (distance) C4'-P energy: -39.992 bonds (distance) P-C4' energy: -12.685 flat angles C4'-P-C4' energy: -36.690 flat angles P-C4'-P energy: -28.740 tors. eta vs tors. theta energy: -46.129 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 334 Temperature: 1.100000 Total energy: -551.331736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.331736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.331736 (E_RNA) where: Base-Base interactions energy: -392.433 where: short stacking energy: -152.784 Base-Backbone interact. energy: 1.452 local terms energy: -160.350618 where: bonds (distance) C4'-P energy: -38.775 bonds (distance) P-C4' energy: -14.448 flat angles C4'-P-C4' energy: -34.488 flat angles P-C4'-P energy: -28.131 tors. eta vs tors. theta energy: -44.509 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 334 Temperature: 1.150000 Total energy: -550.934884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.934884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.934884 (E_RNA) where: Base-Base interactions energy: -395.429 where: short stacking energy: -151.227 Base-Backbone interact. energy: 1.198 local terms energy: -156.703497 where: bonds (distance) C4'-P energy: -37.335 bonds (distance) P-C4' energy: -14.286 flat angles C4'-P-C4' energy: -34.670 flat angles P-C4'-P energy: -27.672 tors. eta vs tors. theta energy: -42.740 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 334 Temperature: 1.200000 Total energy: -552.206525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.206525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.206525 (E_RNA) where: Base-Base interactions energy: -400.369 where: short stacking energy: -152.466 Base-Backbone interact. energy: 1.456 local terms energy: -153.293610 where: bonds (distance) C4'-P energy: -39.876 bonds (distance) P-C4' energy: -13.116 flat angles C4'-P-C4' energy: -35.157 flat angles P-C4'-P energy: -24.840 tors. eta vs tors. theta energy: -40.304 Dist. restrs. and SS energy: 0.000 (S_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: 334 Temperature: 1.250000 Total energy: -547.727319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.727319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.727319 (E_RNA) where: Base-Base interactions energy: -395.476 where: short stacking energy: -146.994 Base-Backbone interact. energy: 2.830 local terms energy: -155.081828 where: bonds (distance) C4'-P energy: -37.066 bonds (distance) P-C4' energy: -14.730 flat angles C4'-P-C4' energy: -35.327 flat angles P-C4'-P energy: -27.057 tors. eta vs tors. theta energy: -40.902 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 334 Temperature: 1.300000 Total energy: -539.258338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.258338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.258338 (E_RNA) where: Base-Base interactions energy: -387.005 where: short stacking energy: -150.391 Base-Backbone interact. energy: 1.448 local terms energy: -153.701723 where: bonds (distance) C4'-P energy: -39.475 bonds (distance) P-C4' energy: -13.160 flat angles C4'-P-C4' energy: -35.362 flat angles P-C4'-P energy: -25.269 tors. eta vs tors. theta energy: -40.436 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 334 Temperature: 1.350000 Total energy: -547.202661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.202661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.202661 (E_RNA) where: Base-Base interactions energy: -392.927 where: short stacking energy: -150.153 Base-Backbone interact. energy: 1.323 local terms energy: -155.598994 where: bonds (distance) C4'-P energy: -38.564 bonds (distance) P-C4' energy: -14.902 flat angles C4'-P-C4' energy: -34.147 flat angles P-C4'-P energy: -26.499 tors. eta vs tors. theta energy: -41.487 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 335 Temperature: 0.900000 Total energy: -559.101357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.101357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.101357 (E_RNA) where: Base-Base interactions energy: -398.259 where: short stacking energy: -153.344 Base-Backbone interact. energy: 1.317 local terms energy: -162.159970 where: bonds (distance) C4'-P energy: -39.413 bonds (distance) P-C4' energy: -13.402 flat angles C4'-P-C4' energy: -36.181 flat angles P-C4'-P energy: -29.810 tors. eta vs tors. theta energy: -43.353 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 335 Temperature: 0.950000 Total energy: -556.402787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.402787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.402787 (E_RNA) where: Base-Base interactions energy: -395.092 where: short stacking energy: -153.780 Base-Backbone interact. energy: 1.376 local terms energy: -162.686764 where: bonds (distance) C4'-P energy: -38.170 bonds (distance) P-C4' energy: -15.647 flat angles C4'-P-C4' energy: -35.930 flat angles P-C4'-P energy: -28.933 tors. eta vs tors. theta energy: -44.007 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 335 Temperature: 1.000000 Total energy: -553.955206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.955206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.955206 (E_RNA) where: Base-Base interactions energy: -395.982 where: short stacking energy: -153.744 Base-Backbone interact. energy: 0.898 local terms energy: -158.871249 where: bonds (distance) C4'-P energy: -39.769 bonds (distance) P-C4' energy: -14.927 flat angles C4'-P-C4' energy: -33.604 flat angles P-C4'-P energy: -27.626 tors. eta vs tors. theta energy: -42.946 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 335 Temperature: 1.050000 Total energy: -553.291718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.291718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.291718 (E_RNA) where: Base-Base interactions energy: -392.359 where: short stacking energy: -154.774 Base-Backbone interact. energy: 1.445 local terms energy: -162.378126 where: bonds (distance) C4'-P energy: -38.808 bonds (distance) P-C4' energy: -14.286 flat angles C4'-P-C4' energy: -35.374 flat angles P-C4'-P energy: -28.435 tors. eta vs tors. theta energy: -45.474 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 335 Temperature: 1.100000 Total energy: -557.620399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.620399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.620399 (E_RNA) where: Base-Base interactions energy: -395.899 where: short stacking energy: -147.452 Base-Backbone interact. energy: 0.753 local terms energy: -162.474400 where: bonds (distance) C4'-P energy: -38.817 bonds (distance) P-C4' energy: -15.160 flat angles C4'-P-C4' energy: -36.025 flat angles P-C4'-P energy: -28.718 tors. eta vs tors. theta energy: -43.755 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 335 Temperature: 1.150000 Total energy: -554.030476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.030476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.030476 (E_RNA) where: Base-Base interactions energy: -394.222 where: short stacking energy: -146.284 Base-Backbone interact. energy: 1.437 local terms energy: -161.245040 where: bonds (distance) C4'-P energy: -38.242 bonds (distance) P-C4' energy: -15.424 flat angles C4'-P-C4' energy: -36.446 flat angles P-C4'-P energy: -29.130 tors. eta vs tors. theta energy: -42.004 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 335 Temperature: 1.200000 Total energy: -545.087342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.087342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.087342 (E_RNA) where: Base-Base interactions energy: -390.208 where: short stacking energy: -147.237 Base-Backbone interact. energy: 1.330 local terms energy: -156.209102 where: bonds (distance) C4'-P energy: -39.281 bonds (distance) P-C4' energy: -15.647 flat angles C4'-P-C4' energy: -34.819 flat angles P-C4'-P energy: -26.005 tors. eta vs tors. theta energy: -40.457 Dist. restrs. and SS energy: 0.000 (S_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: 335 Temperature: 1.250000 Total energy: -543.343344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.343344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.343344 (E_RNA) where: Base-Base interactions energy: -384.802 where: short stacking energy: -145.929 Base-Backbone interact. energy: 1.448 local terms energy: -159.989368 where: bonds (distance) C4'-P energy: -39.992 bonds (distance) P-C4' energy: -15.181 flat angles C4'-P-C4' energy: -36.645 flat angles P-C4'-P energy: -25.461 tors. eta vs tors. theta energy: -42.709 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 335 Temperature: 1.300000 Total energy: -543.846772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.846772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.846772 (E_RNA) where: Base-Base interactions energy: -388.762 where: short stacking energy: -148.460 Base-Backbone interact. energy: 1.104 local terms energy: -156.188546 where: bonds (distance) C4'-P energy: -39.131 bonds (distance) P-C4' energy: -15.392 flat angles C4'-P-C4' energy: -30.549 flat angles P-C4'-P energy: -27.911 tors. eta vs tors. theta energy: -43.206 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 335 Temperature: 1.350000 Total energy: -542.145530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.145530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.145530 (E_RNA) where: Base-Base interactions energy: -387.771 where: short stacking energy: -145.925 Base-Backbone interact. energy: 1.391 local terms energy: -155.765211 where: bonds (distance) C4'-P energy: -38.961 bonds (distance) P-C4' energy: -13.508 flat angles C4'-P-C4' energy: -35.986 flat angles P-C4'-P energy: -25.677 tors. eta vs tors. theta energy: -41.633 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 336 Temperature: 0.900000 Total energy: -558.351482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.351482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.351482 (E_RNA) where: Base-Base interactions energy: -395.350 where: short stacking energy: -156.231 Base-Backbone interact. energy: 1.450 local terms energy: -164.451861 where: bonds (distance) C4'-P energy: -39.139 bonds (distance) P-C4' energy: -15.184 flat angles C4'-P-C4' energy: -36.709 flat angles P-C4'-P energy: -29.195 tors. eta vs tors. theta energy: -44.225 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 336 Temperature: 0.950000 Total energy: -553.122494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.122494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.122494 (E_RNA) where: Base-Base interactions energy: -396.241 where: short stacking energy: -145.254 Base-Backbone interact. energy: 1.372 local terms energy: -158.253324 where: bonds (distance) C4'-P energy: -39.040 bonds (distance) P-C4' energy: -14.955 flat angles C4'-P-C4' energy: -34.670 flat angles P-C4'-P energy: -28.637 tors. eta vs tors. theta energy: -40.952 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 336 Temperature: 1.000000 Total energy: -557.591814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.591814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.591814 (E_RNA) where: Base-Base interactions energy: -402.637 where: short stacking energy: -153.760 Base-Backbone interact. energy: 1.651 local terms energy: -156.606184 where: bonds (distance) C4'-P energy: -38.676 bonds (distance) P-C4' energy: -15.647 flat angles C4'-P-C4' energy: -35.232 flat angles P-C4'-P energy: -26.158 tors. eta vs tors. theta energy: -40.893 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 336 Temperature: 1.050000 Total energy: -549.524166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.524166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.524166 (E_RNA) where: Base-Base interactions energy: -390.794 where: short stacking energy: -151.822 Base-Backbone interact. energy: 1.451 local terms energy: -160.180487 where: bonds (distance) C4'-P energy: -39.297 bonds (distance) P-C4' energy: -15.160 flat angles C4'-P-C4' energy: -35.099 flat angles P-C4'-P energy: -25.833 tors. eta vs tors. theta energy: -44.792 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 336 Temperature: 1.100000 Total energy: -553.938698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.938698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.938698 (E_RNA) where: Base-Base interactions energy: -396.713 where: short stacking energy: -154.604 Base-Backbone interact. energy: 1.454 local terms energy: -158.679222 where: bonds (distance) C4'-P energy: -38.428 bonds (distance) P-C4' energy: -14.480 flat angles C4'-P-C4' energy: -34.683 flat angles P-C4'-P energy: -26.050 tors. eta vs tors. theta energy: -45.040 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 336 Temperature: 1.150000 Total energy: -548.748715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.748715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.748715 (E_RNA) where: Base-Base interactions energy: -390.299 where: short stacking energy: -149.704 Base-Backbone interact. energy: 1.399 local terms energy: -159.849256 where: bonds (distance) C4'-P energy: -38.837 bonds (distance) P-C4' energy: -13.853 flat angles C4'-P-C4' energy: -36.217 flat angles P-C4'-P energy: -29.323 tors. eta vs tors. theta energy: -41.620 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 336 Temperature: 1.200000 Total energy: -552.447680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.447680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.447680 (E_RNA) where: Base-Base interactions energy: -394.645 where: short stacking energy: -143.367 Base-Backbone interact. energy: 1.410 local terms energy: -159.212834 where: bonds (distance) C4'-P energy: -38.233 bonds (distance) P-C4' energy: -15.188 flat angles C4'-P-C4' energy: -35.236 flat angles P-C4'-P energy: -28.310 tors. eta vs tors. theta energy: -42.245 Dist. restrs. and SS energy: 0.000 (S_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: -543.557569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.557569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.557569 (E_RNA) where: Base-Base interactions energy: -387.912 where: short stacking energy: -145.970 Base-Backbone interact. energy: 1.451 local terms energy: -157.096237 where: bonds (distance) C4'-P energy: -39.512 bonds (distance) P-C4' energy: -15.184 flat angles C4'-P-C4' energy: -33.370 flat angles P-C4'-P energy: -29.367 tors. eta vs tors. theta energy: -39.662 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 336 Temperature: 1.300000 Total energy: -546.491965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.491965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.491965 (E_RNA) where: Base-Base interactions energy: -394.671 where: short stacking energy: -152.831 Base-Backbone interact. energy: 1.445 local terms energy: -153.266287 where: bonds (distance) C4'-P energy: -37.310 bonds (distance) P-C4' energy: -13.672 flat angles C4'-P-C4' energy: -33.985 flat angles P-C4'-P energy: -25.939 tors. eta vs tors. theta energy: -42.360 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 336 Temperature: 1.350000 Total energy: -541.254565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.254565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.254565 (E_RNA) where: Base-Base interactions energy: -389.495 where: short stacking energy: -149.166 Base-Backbone interact. energy: 1.201 local terms energy: -152.960328 where: bonds (distance) C4'-P energy: -37.533 bonds (distance) P-C4' energy: -15.191 flat angles C4'-P-C4' energy: -35.565 flat angles P-C4'-P energy: -23.428 tors. eta vs tors. theta energy: -41.243 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 337 Temperature: 0.900000 Total energy: -556.131525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.131525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.131525 (E_RNA) where: Base-Base interactions energy: -396.303 where: short stacking energy: -153.940 Base-Backbone interact. energy: 1.737 local terms energy: -161.565377 where: bonds (distance) C4'-P energy: -39.413 bonds (distance) P-C4' energy: -14.173 flat angles C4'-P-C4' energy: -35.213 flat angles P-C4'-P energy: -29.402 tors. eta vs tors. theta energy: -43.365 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 337 Temperature: 0.950000 Total energy: -563.418840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.418840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.418840 (E_RNA) where: Base-Base interactions energy: -403.163 where: short stacking energy: -150.585 Base-Backbone interact. energy: 1.386 local terms energy: -161.642677 where: bonds (distance) C4'-P energy: -39.529 bonds (distance) P-C4' energy: -15.653 flat angles C4'-P-C4' energy: -36.681 flat angles P-C4'-P energy: -27.884 tors. eta vs tors. theta energy: -41.896 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 337 Temperature: 1.000000 Total energy: -551.955033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.955033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.955033 (E_RNA) where: Base-Base interactions energy: -393.869 where: short stacking energy: -154.146 Base-Backbone interact. energy: 1.455 local terms energy: -159.540999 where: bonds (distance) C4'-P energy: -38.837 bonds (distance) P-C4' energy: -15.417 flat angles C4'-P-C4' energy: -35.585 flat angles P-C4'-P energy: -25.984 tors. eta vs tors. theta energy: -43.718 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 337 Temperature: 1.050000 Total energy: -548.692182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.692182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.692182 (E_RNA) where: Base-Base interactions energy: -389.904 where: short stacking energy: -152.852 Base-Backbone interact. energy: 1.456 local terms energy: -160.244192 where: bonds (distance) C4'-P energy: -39.413 bonds (distance) P-C4' energy: -14.283 flat angles C4'-P-C4' energy: -35.228 flat angles P-C4'-P energy: -28.693 tors. eta vs tors. theta energy: -42.628 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 337 Temperature: 1.100000 Total energy: -544.578997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.578997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.578997 (E_RNA) where: Base-Base interactions energy: -384.841 where: short stacking energy: -145.194 Base-Backbone interact. energy: 0.659 local terms energy: -160.397584 where: bonds (distance) C4'-P energy: -39.777 bonds (distance) P-C4' energy: -15.657 flat angles C4'-P-C4' energy: -35.956 flat angles P-C4'-P energy: -28.218 tors. eta vs tors. theta energy: -40.789 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 337 Temperature: 1.150000 Total energy: -548.198920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.198920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.198920 (E_RNA) where: Base-Base interactions energy: -391.345 where: short stacking energy: -147.031 Base-Backbone interact. energy: 1.244 local terms energy: -158.097495 where: bonds (distance) C4'-P energy: -38.730 bonds (distance) P-C4' energy: -14.734 flat angles C4'-P-C4' energy: -35.653 flat angles P-C4'-P energy: -28.343 tors. eta vs tors. theta energy: -40.638 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 337 Temperature: 1.200000 Total energy: -551.004988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.004988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.004988 (E_RNA) where: Base-Base interactions energy: -391.907 where: short stacking energy: -152.484 Base-Backbone interact. energy: 0.075 local terms energy: -159.172822 where: bonds (distance) C4'-P energy: -39.690 bonds (distance) P-C4' energy: -13.197 flat angles C4'-P-C4' energy: -36.357 flat angles P-C4'-P energy: -27.116 tors. eta vs tors. theta energy: -42.813 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 337 Temperature: 1.250000 Total energy: -549.946704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.946704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.946704 (E_RNA) where: Base-Base interactions energy: -391.783 where: short stacking energy: -151.213 Base-Backbone interact. energy: 1.448 local terms energy: -159.611377 where: bonds (distance) C4'-P energy: -37.070 bonds (distance) P-C4' energy: -14.504 flat angles C4'-P-C4' energy: -35.668 flat angles P-C4'-P energy: -27.074 tors. eta vs tors. theta energy: -45.295 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 337 Temperature: 1.300000 Total energy: -552.828429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.828429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.828429 (E_RNA) where: Base-Base interactions energy: -393.193 where: short stacking energy: -155.241 Base-Backbone interact. energy: 1.614 local terms energy: -161.249332 where: bonds (distance) C4'-P energy: -37.956 bonds (distance) P-C4' energy: -12.915 flat angles C4'-P-C4' energy: -35.559 flat angles P-C4'-P energy: -29.521 tors. eta vs tors. theta energy: -45.299 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 337 Temperature: 1.350000 Total energy: -545.327209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.327209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.327209 (E_RNA) where: Base-Base interactions energy: -387.364 where: short stacking energy: -143.770 Base-Backbone interact. energy: -0.502 local terms energy: -157.461785 where: bonds (distance) C4'-P energy: -37.434 bonds (distance) P-C4' energy: -15.421 flat angles C4'-P-C4' energy: -34.431 flat angles P-C4'-P energy: -27.255 tors. eta vs tors. theta energy: -42.922 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 338 Temperature: 0.900000 Total energy: -562.859970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.859970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.859970 (E_RNA) where: Base-Base interactions energy: -404.515 where: short stacking energy: -150.031 Base-Backbone interact. energy: -0.452 local terms energy: -157.892869 where: bonds (distance) C4'-P energy: -39.777 bonds (distance) P-C4' energy: -15.181 flat angles C4'-P-C4' energy: -34.632 flat angles P-C4'-P energy: -26.593 tors. eta vs tors. theta energy: -41.710 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 338 Temperature: 0.950000 Total energy: -558.536737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.536737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.536737 (E_RNA) where: Base-Base interactions energy: -395.926 where: short stacking energy: -155.602 Base-Backbone interact. energy: 1.456 local terms energy: -164.066821 where: bonds (distance) C4'-P energy: -39.343 bonds (distance) P-C4' energy: -14.970 flat angles C4'-P-C4' energy: -36.026 flat angles P-C4'-P energy: -28.585 tors. eta vs tors. theta energy: -45.143 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 338 Temperature: 1.000000 Total energy: -559.100758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.100758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.100758 (E_RNA) where: Base-Base interactions energy: -399.644 where: short stacking energy: -144.780 Base-Backbone interact. energy: 0.719 local terms energy: -160.176215 where: bonds (distance) C4'-P energy: -39.583 bonds (distance) P-C4' energy: -15.653 flat angles C4'-P-C4' energy: -34.440 flat angles P-C4'-P energy: -27.964 tors. eta vs tors. theta energy: -42.535 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 338 Temperature: 1.050000 Total energy: -558.216202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.216202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.216202 (E_RNA) where: Base-Base interactions energy: -398.066 where: short stacking energy: -153.549 Base-Backbone interact. energy: 0.586 local terms energy: -160.735557 where: bonds (distance) C4'-P energy: -37.692 bonds (distance) P-C4' energy: -14.709 flat angles C4'-P-C4' energy: -36.779 flat angles P-C4'-P energy: -28.447 tors. eta vs tors. theta energy: -43.109 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 338 Temperature: 1.100000 Total energy: -551.310382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.310382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.310382 (E_RNA) where: Base-Base interactions energy: -398.081 where: short stacking energy: -147.339 Base-Backbone interact. energy: 1.387 local terms energy: -154.615454 where: bonds (distance) C4'-P energy: -39.876 bonds (distance) P-C4' energy: -12.782 flat angles C4'-P-C4' energy: -35.654 flat angles P-C4'-P energy: -25.853 tors. eta vs tors. theta energy: -40.451 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 338 Temperature: 1.150000 Total energy: -552.778417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.778417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.778417 (E_RNA) where: Base-Base interactions energy: -390.237 where: short stacking energy: -154.723 Base-Backbone interact. energy: 1.350 local terms energy: -163.891012 where: bonds (distance) C4'-P energy: -39.901 bonds (distance) P-C4' energy: -15.392 flat angles C4'-P-C4' energy: -34.049 flat angles P-C4'-P energy: -28.863 tors. eta vs tors. theta energy: -45.685 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 338 Temperature: 1.200000 Total energy: -552.432754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.432754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.432754 (E_RNA) where: Base-Base interactions energy: -394.457 where: short stacking energy: -147.215 Base-Backbone interact. energy: 0.674 local terms energy: -158.649919 where: bonds (distance) C4'-P energy: -38.586 bonds (distance) P-C4' energy: -14.286 flat angles C4'-P-C4' energy: -36.922 flat angles P-C4'-P energy: -27.667 tors. eta vs tors. theta energy: -41.188 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 338 Temperature: 1.250000 Total energy: -548.307289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.307289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.307289 (E_RNA) where: Base-Base interactions energy: -390.296 where: short stacking energy: -148.739 Base-Backbone interact. energy: 1.211 local terms energy: -159.221910 where: bonds (distance) C4'-P energy: -39.165 bonds (distance) P-C4' energy: -14.712 flat angles C4'-P-C4' energy: -34.766 flat angles P-C4'-P energy: -28.766 tors. eta vs tors. theta energy: -41.813 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 338 Temperature: 1.300000 Total energy: -550.980830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.980830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.980830 (E_RNA) where: Base-Base interactions energy: -390.279 where: short stacking energy: -155.335 Base-Backbone interact. energy: 1.055 local terms energy: -161.756357 where: bonds (distance) C4'-P energy: -39.297 bonds (distance) P-C4' energy: -14.290 flat angles C4'-P-C4' energy: -36.023 flat angles P-C4'-P energy: -28.639 tors. eta vs tors. theta energy: -43.508 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 338 Temperature: 1.350000 Total energy: -548.951866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.951866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.951866 (E_RNA) where: Base-Base interactions energy: -391.904 where: short stacking energy: -148.086 Base-Backbone interact. energy: 1.447 local terms energy: -158.494890 where: bonds (distance) C4'-P energy: -35.931 bonds (distance) P-C4' energy: -15.421 flat angles C4'-P-C4' energy: -33.215 flat angles P-C4'-P energy: -27.914 tors. eta vs tors. theta energy: -46.013 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 339 Temperature: 0.900000 Total energy: -554.390046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.390046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.390046 (E_RNA) where: Base-Base interactions energy: -396.308 where: short stacking energy: -153.924 Base-Backbone interact. energy: 1.304 local terms energy: -159.386668 where: bonds (distance) C4'-P energy: -38.684 bonds (distance) P-C4' energy: -15.417 flat angles C4'-P-C4' energy: -36.442 flat angles P-C4'-P energy: -28.018 tors. eta vs tors. theta energy: -40.826 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 339 Temperature: 0.950000 Total energy: -570.025698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.025698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.025698 (E_RNA) where: Base-Base interactions energy: -414.271 where: short stacking energy: -152.478 Base-Backbone interact. energy: 2.023 local terms energy: -157.777880 where: bonds (distance) C4'-P energy: -39.885 bonds (distance) P-C4' energy: -14.706 flat angles C4'-P-C4' energy: -31.812 flat angles P-C4'-P energy: -28.847 tors. eta vs tors. theta energy: -42.528 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 339 Temperature: 1.000000 Total energy: -554.539555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.539555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.539555 (E_RNA) where: Base-Base interactions energy: -394.185 where: short stacking energy: -148.992 Base-Backbone interact. energy: 0.410 local terms energy: -160.763946 where: bonds (distance) C4'-P energy: -39.777 bonds (distance) P-C4' energy: -14.448 flat angles C4'-P-C4' energy: -35.702 flat angles P-C4'-P energy: -26.728 tors. eta vs tors. theta energy: -44.109 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 339 Temperature: 1.050000 Total energy: -556.361826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.361826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.361826 (E_RNA) where: Base-Base interactions energy: -396.159 where: short stacking energy: -153.092 Base-Backbone interact. energy: 1.091 local terms energy: -161.293950 where: bonds (distance) C4'-P energy: -38.738 bonds (distance) P-C4' energy: -14.476 flat angles C4'-P-C4' energy: -36.574 flat angles P-C4'-P energy: -29.111 tors. eta vs tors. theta energy: -42.395 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 339 Temperature: 1.100000 Total energy: -558.220906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.220906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.220906 (E_RNA) where: Base-Base interactions energy: -395.302 where: short stacking energy: -152.366 Base-Backbone interact. energy: 0.583 local terms energy: -163.501036 where: bonds (distance) C4'-P energy: -39.173 bonds (distance) P-C4' energy: -15.417 flat angles C4'-P-C4' energy: -36.680 flat angles P-C4'-P energy: -29.440 tors. eta vs tors. theta energy: -42.791 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 339 Temperature: 1.150000 Total energy: -558.169759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.169759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.169759 (E_RNA) where: Base-Base interactions energy: -397.146 where: short stacking energy: -155.253 Base-Backbone interact. energy: 1.457 local terms energy: -162.480875 where: bonds (distance) C4'-P energy: -37.613 bonds (distance) P-C4' energy: -15.156 flat angles C4'-P-C4' energy: -36.427 flat angles P-C4'-P energy: -29.743 tors. eta vs tors. theta energy: -43.542 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 339 Temperature: 1.200000 Total energy: -548.527947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.527947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.527947 (E_RNA) where: Base-Base interactions energy: -392.136 where: short stacking energy: -154.877 Base-Backbone interact. energy: 1.635 local terms energy: -158.027673 where: bonds (distance) C4'-P energy: -37.612 bonds (distance) P-C4' energy: -15.156 flat angles C4'-P-C4' energy: -33.463 flat angles P-C4'-P energy: -28.294 tors. eta vs tors. theta energy: -43.502 Dist. restrs. and SS energy: 0.000 (S_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: 339 Temperature: 1.250000 Total energy: -542.097094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.097094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.097094 (E_RNA) where: Base-Base interactions energy: -385.367 where: short stacking energy: -142.185 Base-Backbone interact. energy: 1.285 local terms energy: -158.014807 where: bonds (distance) C4'-P energy: -37.567 bonds (distance) P-C4' energy: -15.156 flat angles C4'-P-C4' energy: -35.029 flat angles P-C4'-P energy: -29.324 tors. eta vs tors. theta energy: -40.938 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 339 Temperature: 1.300000 Total energy: -539.395620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.395620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.395620 (E_RNA) where: Base-Base interactions energy: -380.349 where: short stacking energy: -144.307 Base-Backbone interact. energy: 1.421 local terms energy: -160.467823 where: bonds (distance) C4'-P energy: -39.483 bonds (distance) P-C4' energy: -15.417 flat angles C4'-P-C4' energy: -35.865 flat angles P-C4'-P energy: -29.607 tors. eta vs tors. theta energy: -40.095 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 339 Temperature: 1.350000 Total energy: -541.405535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.405535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.405535 (E_RNA) where: Base-Base interactions energy: -388.923 where: short stacking energy: -151.644 Base-Backbone interact. energy: 1.451 local terms energy: -153.933063 where: bonds (distance) C4'-P energy: -36.432 bonds (distance) P-C4' energy: -14.343 flat angles C4'-P-C4' energy: -30.916 flat angles P-C4'-P energy: -27.213 tors. eta vs tors. theta energy: -45.029 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 340 Temperature: 0.900000 Total energy: -571.291016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.291016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.291016 (E_RNA) where: Base-Base interactions energy: -416.905 where: short stacking energy: -154.082 Base-Backbone interact. energy: 2.178 local terms energy: -156.563734 where: bonds (distance) C4'-P energy: -39.876 bonds (distance) P-C4' energy: -14.240 flat angles C4'-P-C4' energy: -35.118 flat angles P-C4'-P energy: -27.052 tors. eta vs tors. theta energy: -40.277 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 340 Temperature: 0.950000 Total energy: -559.840798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.840798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.840798 (E_RNA) where: Base-Base interactions energy: -399.232 where: short stacking energy: -154.139 Base-Backbone interact. energy: 0.120 local terms energy: -160.729024 where: bonds (distance) C4'-P energy: -39.653 bonds (distance) P-C4' energy: -15.417 flat angles C4'-P-C4' energy: -33.523 flat angles P-C4'-P energy: -28.802 tors. eta vs tors. theta energy: -43.334 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 340 Temperature: 1.000000 Total energy: -558.129879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.129879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.129879 (E_RNA) where: Base-Base interactions energy: -395.299 where: short stacking energy: -153.830 Base-Backbone interact. energy: 1.010 local terms energy: -163.840741 where: bonds (distance) C4'-P energy: -39.984 bonds (distance) P-C4' energy: -15.184 flat angles C4'-P-C4' energy: -35.846 flat angles P-C4'-P energy: -29.352 tors. eta vs tors. theta energy: -43.474 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 340 Temperature: 1.050000 Total energy: -563.758366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.758366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.758366 (E_RNA) where: Base-Base interactions energy: -410.286 where: short stacking energy: -150.508 Base-Backbone interact. energy: 1.964 local terms energy: -155.436665 where: bonds (distance) C4'-P energy: -39.297 bonds (distance) P-C4' energy: -14.706 flat angles C4'-P-C4' energy: -34.034 flat angles P-C4'-P energy: -26.999 tors. eta vs tors. theta energy: -40.401 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 340 Temperature: 1.100000 Total energy: -554.852432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.852432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.852432 (E_RNA) where: Base-Base interactions energy: -395.078 where: short stacking energy: -154.200 Base-Backbone interact. energy: 1.456 local terms energy: -161.230714 where: bonds (distance) C4'-P energy: -39.467 bonds (distance) P-C4' energy: -15.414 flat angles C4'-P-C4' energy: -36.022 flat angles P-C4'-P energy: -26.923 tors. eta vs tors. theta energy: -43.405 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 340 Temperature: 1.150000 Total energy: -546.421227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.421227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.421227 (E_RNA) where: Base-Base interactions energy: -387.379 where: short stacking energy: -143.223 Base-Backbone interact. energy: 1.450 local terms energy: -160.492509 where: bonds (distance) C4'-P energy: -38.880 bonds (distance) P-C4' energy: -15.421 flat angles C4'-P-C4' energy: -36.417 flat angles P-C4'-P energy: -27.624 tors. eta vs tors. theta energy: -42.151 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 340 Temperature: 1.200000 Total energy: -549.716616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.716616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.716616 (E_RNA) where: Base-Base interactions energy: -388.629 where: short stacking energy: -150.025 Base-Backbone interact. energy: 1.401 local terms energy: -162.488510 where: bonds (distance) C4'-P energy: -39.885 bonds (distance) P-C4' energy: -15.163 flat angles C4'-P-C4' energy: -35.404 flat angles P-C4'-P energy: -29.026 tors. eta vs tors. theta energy: -43.011 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 340 Temperature: 1.250000 Total energy: -548.189687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.189687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.189687 (E_RNA) where: Base-Base interactions energy: -393.957 where: short stacking energy: -144.493 Base-Backbone interact. energy: 1.997 local terms energy: -156.229714 where: bonds (distance) C4'-P energy: -39.512 bonds (distance) P-C4' energy: -15.417 flat angles C4'-P-C4' energy: -34.854 flat angles P-C4'-P energy: -27.158 tors. eta vs tors. theta energy: -39.287 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 340 Temperature: 1.300000 Total energy: -548.407671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.407671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.407671 (E_RNA) where: Base-Base interactions energy: -392.873 where: short stacking energy: -148.936 Base-Backbone interact. energy: 1.416 local terms energy: -156.951384 where: bonds (distance) C4'-P energy: -38.659 bonds (distance) P-C4' energy: -12.642 flat angles C4'-P-C4' energy: -35.003 flat angles P-C4'-P energy: -28.643 tors. eta vs tors. theta energy: -42.004 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 340 Temperature: 1.350000 Total energy: -551.950237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.950237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.950237 (E_RNA) where: Base-Base interactions energy: -400.322 where: short stacking energy: -153.217 Base-Backbone interact. energy: 1.452 local terms energy: -153.080550 where: bonds (distance) C4'-P energy: -37.923 bonds (distance) P-C4' energy: -11.049 flat angles C4'-P-C4' energy: -34.738 flat angles P-C4'-P energy: -26.775 tors. eta vs tors. theta energy: -42.596 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 341 Temperature: 0.900000 Total energy: -570.137098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.137098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.137098 (E_RNA) where: Base-Base interactions energy: -412.707 where: short stacking energy: -153.096 Base-Backbone interact. energy: 1.346 local terms energy: -158.776350 where: bonds (distance) C4'-P energy: -37.703 bonds (distance) P-C4' energy: -14.970 flat angles C4'-P-C4' energy: -34.897 flat angles P-C4'-P energy: -29.105 tors. eta vs tors. theta energy: -42.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 341 Temperature: 0.950000 Total energy: -553.948976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.948976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.948976 (E_RNA) where: Base-Base interactions energy: -398.824 where: short stacking energy: -150.378 Base-Backbone interact. energy: 1.521 local terms energy: -156.646028 where: bonds (distance) C4'-P energy: -37.302 bonds (distance) P-C4' energy: -14.473 flat angles C4'-P-C4' energy: -34.545 flat angles P-C4'-P energy: -26.776 tors. eta vs tors. theta energy: -43.551 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 341 Temperature: 1.000000 Total energy: -560.789353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.789353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.789353 (E_RNA) where: Base-Base interactions energy: -397.424 where: short stacking energy: -153.196 Base-Backbone interact. energy: -0.905 local terms energy: -162.460299 where: bonds (distance) C4'-P energy: -39.885 bonds (distance) P-C4' energy: -15.399 flat angles C4'-P-C4' energy: -35.120 flat angles P-C4'-P energy: -28.978 tors. eta vs tors. theta energy: -43.079 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 341 Temperature: 1.050000 Total energy: -552.673691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.673691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.673691 (E_RNA) where: Base-Base interactions energy: -393.640 where: short stacking energy: -144.706 Base-Backbone interact. energy: 1.415 local terms energy: -160.448586 where: bonds (distance) C4'-P energy: -39.131 bonds (distance) P-C4' energy: -14.694 flat angles C4'-P-C4' energy: -34.830 flat angles P-C4'-P energy: -29.303 tors. eta vs tors. theta energy: -42.491 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 341 Temperature: 1.100000 Total energy: -561.689012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.689012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.689012 (E_RNA) where: Base-Base interactions energy: -403.349 where: short stacking energy: -149.731 Base-Backbone interact. energy: 1.329 local terms energy: -159.668813 where: bonds (distance) C4'-P energy: -37.621 bonds (distance) P-C4' energy: -14.110 flat angles C4'-P-C4' energy: -35.902 flat angles P-C4'-P energy: -28.962 tors. eta vs tors. theta energy: -43.073 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 341 Temperature: 1.150000 Total energy: -546.156556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.156556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.156556 (E_RNA) where: Base-Base interactions energy: -387.964 where: short stacking energy: -149.731 Base-Backbone interact. energy: 1.417 local terms energy: -159.610177 where: bonds (distance) C4'-P energy: -37.595 bonds (distance) P-C4' energy: -15.421 flat angles C4'-P-C4' energy: -35.986 flat angles P-C4'-P energy: -25.146 tors. eta vs tors. theta energy: -45.462 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 341 Temperature: 1.200000 Total energy: -545.482249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.482249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.482249 (E_RNA) where: Base-Base interactions energy: -389.497 where: short stacking energy: -150.605 Base-Backbone interact. energy: 1.060 local terms energy: -157.045310 where: bonds (distance) C4'-P energy: -38.067 bonds (distance) P-C4' energy: -14.117 flat angles C4'-P-C4' energy: -35.463 flat angles P-C4'-P energy: -26.909 tors. eta vs tors. theta energy: -42.489 Dist. restrs. and SS energy: 0.000 (S_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: 341 Temperature: 1.250000 Total energy: -548.063611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.063611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.063611 (E_RNA) where: Base-Base interactions energy: -395.062 where: short stacking energy: -147.326 Base-Backbone interact. energy: 1.455 local terms energy: -154.456236 where: bonds (distance) C4'-P energy: -36.934 bonds (distance) P-C4' energy: -14.948 flat angles C4'-P-C4' energy: -33.279 flat angles P-C4'-P energy: -25.956 tors. eta vs tors. theta energy: -43.339 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 341 Temperature: 1.300000 Total energy: -546.127513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.127513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.127513 (E_RNA) where: Base-Base interactions energy: -388.419 where: short stacking energy: -154.691 Base-Backbone interact. energy: 1.393 local terms energy: -159.101662 where: bonds (distance) C4'-P energy: -38.672 bonds (distance) P-C4' energy: -13.946 flat angles C4'-P-C4' energy: -34.559 flat angles P-C4'-P energy: -27.109 tors. eta vs tors. theta energy: -44.816 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 341 Temperature: 1.350000 Total energy: -543.880037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.880037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.880037 (E_RNA) where: Base-Base interactions energy: -389.171 where: short stacking energy: -153.539 Base-Backbone interact. energy: 1.393 local terms energy: -156.101374 where: bonds (distance) C4'-P energy: -35.207 bonds (distance) P-C4' energy: -13.589 flat angles C4'-P-C4' energy: -36.063 flat angles P-C4'-P energy: -26.462 tors. eta vs tors. theta energy: -44.781 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 342 Temperature: 0.900000 Total energy: -569.966044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.966044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.966044 (E_RNA) where: Base-Base interactions energy: -412.339 where: short stacking energy: -152.983 Base-Backbone interact. energy: 1.526 local terms energy: -159.153233 where: bonds (distance) C4'-P energy: -39.023 bonds (distance) P-C4' energy: -15.424 flat angles C4'-P-C4' energy: -33.451 flat angles P-C4'-P energy: -28.985 tors. eta vs tors. theta energy: -42.270 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 342 Temperature: 0.950000 Total energy: -557.478277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.478277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.478277 (E_RNA) where: Base-Base interactions energy: -392.464 where: short stacking energy: -154.047 Base-Backbone interact. energy: 0.669 local terms energy: -165.683185 where: bonds (distance) C4'-P energy: -38.684 bonds (distance) P-C4' energy: -15.421 flat angles C4'-P-C4' energy: -35.811 flat angles P-C4'-P energy: -29.234 tors. eta vs tors. theta energy: -46.533 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 342 Temperature: 1.000000 Total energy: -553.766186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.766186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.766186 (E_RNA) where: Base-Base interactions energy: -393.350 where: short stacking energy: -148.832 Base-Backbone interact. energy: -1.225 local terms energy: -159.191316 where: bonds (distance) C4'-P energy: -39.628 bonds (distance) P-C4' energy: -15.414 flat angles C4'-P-C4' energy: -34.666 flat angles P-C4'-P energy: -29.286 tors. eta vs tors. theta energy: -40.197 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 342 Temperature: 1.050000 Total energy: -551.513713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.513713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.513713 (E_RNA) where: Base-Base interactions energy: -391.563 where: short stacking energy: -152.923 Base-Backbone interact. energy: 1.453 local terms energy: -161.403522 where: bonds (distance) C4'-P energy: -38.163 bonds (distance) P-C4' energy: -15.181 flat angles C4'-P-C4' energy: -35.256 flat angles P-C4'-P energy: -28.692 tors. eta vs tors. theta energy: -44.112 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 342 Temperature: 1.100000 Total energy: -552.498746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.498746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.498746 (E_RNA) where: Base-Base interactions energy: -392.546 where: short stacking energy: -147.064 Base-Backbone interact. energy: 1.449 local terms energy: -161.401633 where: bonds (distance) C4'-P energy: -38.751 bonds (distance) P-C4' energy: -15.156 flat angles C4'-P-C4' energy: -33.763 flat angles P-C4'-P energy: -29.582 tors. eta vs tors. theta energy: -44.149 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 342 Temperature: 1.150000 Total energy: -547.616458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.616458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.616458 (E_RNA) where: Base-Base interactions energy: -391.235 where: short stacking energy: -150.618 Base-Backbone interact. energy: 1.414 local terms energy: -157.796123 where: bonds (distance) C4'-P energy: -37.131 bonds (distance) P-C4' energy: -12.713 flat angles C4'-P-C4' energy: -36.418 flat angles P-C4'-P energy: -26.372 tors. eta vs tors. theta energy: -45.163 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 342 Temperature: 1.200000 Total energy: -548.480346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.480346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.480346 (E_RNA) where: Base-Base interactions energy: -389.917 where: short stacking energy: -143.926 Base-Backbone interact. energy: 1.371 local terms energy: -159.934399 where: bonds (distance) C4'-P energy: -39.139 bonds (distance) P-C4' energy: -15.156 flat angles C4'-P-C4' energy: -35.429 flat angles P-C4'-P energy: -28.552 tors. eta vs tors. theta energy: -41.658 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 342 Temperature: 1.250000 Total energy: -535.063353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.063353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.063353 (E_RNA) where: Base-Base interactions energy: -381.197 where: short stacking energy: -148.276 Base-Backbone interact. energy: 1.401 local terms energy: -155.267008 where: bonds (distance) C4'-P energy: -37.852 bonds (distance) P-C4' energy: -15.188 flat angles C4'-P-C4' energy: -35.998 flat angles P-C4'-P energy: -28.326 tors. eta vs tors. theta energy: -37.902 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 342 Temperature: 1.300000 Total energy: -543.551901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.551901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.551901 (E_RNA) where: Base-Base interactions energy: -388.154 where: short stacking energy: -147.522 Base-Backbone interact. energy: 1.425 local terms energy: -156.822519 where: bonds (distance) C4'-P energy: -37.471 bonds (distance) P-C4' energy: -14.047 flat angles C4'-P-C4' energy: -35.023 flat angles P-C4'-P energy: -27.645 tors. eta vs tors. theta energy: -42.637 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 342 Temperature: 1.350000 Total energy: -544.107029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.107029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.107029 (E_RNA) where: Base-Base interactions energy: -388.368 where: short stacking energy: -148.588 Base-Backbone interact. energy: 1.010 local terms energy: -156.748559 where: bonds (distance) C4'-P energy: -39.281 bonds (distance) P-C4' energy: -14.050 flat angles C4'-P-C4' energy: -33.746 flat angles P-C4'-P energy: -28.430 tors. eta vs tors. theta energy: -41.241 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 343 Temperature: 0.900000 Total energy: -567.891342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.891342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.891342 (E_RNA) where: Base-Base interactions energy: -415.306 where: short stacking energy: -151.769 Base-Backbone interact. energy: 0.867 local terms energy: -153.452005 where: bonds (distance) C4'-P energy: -37.836 bonds (distance) P-C4' energy: -14.613 flat angles C4'-P-C4' energy: -31.428 flat angles P-C4'-P energy: -28.844 tors. eta vs tors. theta energy: -40.730 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 343 Temperature: 0.950000 Total energy: -556.528049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.528049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.528049 (E_RNA) where: Base-Base interactions energy: -399.274 where: short stacking energy: -150.198 Base-Backbone interact. energy: 1.437 local terms energy: -158.691323 where: bonds (distance) C4'-P energy: -35.936 bonds (distance) P-C4' energy: -14.734 flat angles C4'-P-C4' energy: -35.363 flat angles P-C4'-P energy: -28.764 tors. eta vs tors. theta energy: -43.894 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 343 Temperature: 1.000000 Total energy: -555.493644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.493644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.493644 (E_RNA) where: Base-Base interactions energy: -391.415 where: short stacking energy: -153.934 Base-Backbone interact. energy: 1.110 local terms energy: -165.187906 where: bonds (distance) C4'-P energy: -39.459 bonds (distance) P-C4' energy: -14.973 flat angles C4'-P-C4' energy: -36.338 flat angles P-C4'-P energy: -27.771 tors. eta vs tors. theta energy: -46.646 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 343 Temperature: 1.050000 Total energy: -545.340866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.340866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.340866 (E_RNA) where: Base-Base interactions energy: -386.985 where: short stacking energy: -145.897 Base-Backbone interact. energy: 1.403 local terms energy: -159.759144 where: bonds (distance) C4'-P energy: -39.815 bonds (distance) P-C4' energy: -14.050 flat angles C4'-P-C4' energy: -36.272 flat angles P-C4'-P energy: -26.994 tors. eta vs tors. theta energy: -42.628 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 343 Temperature: 1.100000 Total energy: -550.304322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.304322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.304322 (E_RNA) where: Base-Base interactions energy: -392.349 where: short stacking energy: -150.779 Base-Backbone interact. energy: 1.441 local terms energy: -159.396184 where: bonds (distance) C4'-P energy: -36.519 bonds (distance) P-C4' energy: -15.424 flat angles C4'-P-C4' energy: -36.585 flat angles P-C4'-P energy: -26.300 tors. eta vs tors. theta energy: -44.569 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 343 Temperature: 1.150000 Total energy: -550.549908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.549908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.549908 (E_RNA) where: Base-Base interactions energy: -391.423 where: short stacking energy: -152.414 Base-Backbone interact. energy: 1.456 local terms energy: -160.582515 where: bonds (distance) C4'-P energy: -38.216 bonds (distance) P-C4' energy: -14.730 flat angles C4'-P-C4' energy: -34.151 flat angles P-C4'-P energy: -28.864 tors. eta vs tors. theta energy: -44.621 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 343 Temperature: 1.200000 Total energy: -550.339795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.339795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.339795 (E_RNA) where: Base-Base interactions energy: -394.056 where: short stacking energy: -152.423 Base-Backbone interact. energy: 0.682 local terms energy: -156.965720 where: bonds (distance) C4'-P energy: -39.591 bonds (distance) P-C4' energy: -13.881 flat angles C4'-P-C4' energy: -34.766 flat angles P-C4'-P energy: -26.504 tors. eta vs tors. theta energy: -42.224 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 343 Temperature: 1.250000 Total energy: -543.828178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.828178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.828178 (E_RNA) where: Base-Base interactions energy: -389.173 where: short stacking energy: -146.265 Base-Backbone interact. energy: 1.442 local terms energy: -156.097177 where: bonds (distance) C4'-P energy: -39.752 bonds (distance) P-C4' energy: -14.730 flat angles C4'-P-C4' energy: -36.398 flat angles P-C4'-P energy: -24.379 tors. eta vs tors. theta energy: -40.838 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 343 Temperature: 1.300000 Total energy: -551.649540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.649540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.649540 (E_RNA) where: Base-Base interactions energy: -390.449 where: short stacking energy: -149.797 Base-Backbone interact. energy: 1.353 local terms energy: -162.553582 where: bonds (distance) C4'-P energy: -39.397 bonds (distance) P-C4' energy: -15.156 flat angles C4'-P-C4' energy: -35.254 flat angles P-C4'-P energy: -29.556 tors. eta vs tors. theta energy: -43.191 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 343 Temperature: 1.350000 Total energy: -539.348942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.348942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.348942 (E_RNA) where: Base-Base interactions energy: -386.295 where: short stacking energy: -148.705 Base-Backbone interact. energy: 1.422 local terms energy: -154.475988 where: bonds (distance) C4'-P energy: -36.788 bonds (distance) P-C4' energy: -12.244 flat angles C4'-P-C4' energy: -35.483 flat angles P-C4'-P energy: -28.265 tors. eta vs tors. theta energy: -41.697 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 344 Temperature: 0.900000 Total energy: -557.722581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.722581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.722581 (E_RNA) where: Base-Base interactions energy: -398.972 where: short stacking energy: -149.087 Base-Backbone interact. energy: 1.345 local terms energy: -160.095686 where: bonds (distance) C4'-P energy: -38.614 bonds (distance) P-C4' energy: -15.188 flat angles C4'-P-C4' energy: -36.080 flat angles P-C4'-P energy: -28.886 tors. eta vs tors. theta energy: -41.327 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 344 Temperature: 0.950000 Total energy: -569.627637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.627637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.627637 (E_RNA) where: Base-Base interactions energy: -413.130 where: short stacking energy: -153.100 Base-Backbone interact. energy: 2.163 local terms energy: -158.661320 where: bonds (distance) C4'-P energy: -38.262 bonds (distance) P-C4' energy: -15.421 flat angles C4'-P-C4' energy: -34.305 flat angles P-C4'-P energy: -28.964 tors. eta vs tors. theta energy: -41.709 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 344 Temperature: 1.000000 Total energy: -561.215355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.215355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.215355 (E_RNA) where: Base-Base interactions energy: -399.525 where: short stacking energy: -154.950 Base-Backbone interact. energy: 1.337 local terms energy: -163.027570 where: bonds (distance) C4'-P energy: -39.876 bonds (distance) P-C4' energy: -14.970 flat angles C4'-P-C4' energy: -36.196 flat angles P-C4'-P energy: -28.204 tors. eta vs tors. theta energy: -43.781 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 344 Temperature: 1.050000 Total energy: -549.751674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.751674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.751674 (E_RNA) where: Base-Base interactions energy: -394.408 where: short stacking energy: -147.043 Base-Backbone interact. energy: 1.422 local terms energy: -156.765309 where: bonds (distance) C4'-P energy: -39.777 bonds (distance) P-C4' energy: -14.451 flat angles C4'-P-C4' energy: -34.485 flat angles P-C4'-P energy: -28.260 tors. eta vs tors. theta energy: -39.792 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 344 Temperature: 1.100000 Total energy: -560.007357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.007357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.007357 (E_RNA) where: Base-Base interactions energy: -398.897 where: short stacking energy: -152.205 Base-Backbone interact. energy: 0.996 local terms energy: -162.106952 where: bonds (distance) C4'-P energy: -40.001 bonds (distance) P-C4' energy: -14.448 flat angles C4'-P-C4' energy: -35.128 flat angles P-C4'-P energy: -28.916 tors. eta vs tors. theta energy: -43.615 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 344 Temperature: 1.150000 Total energy: -547.913323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.913323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.913323 (E_RNA) where: Base-Base interactions energy: -392.215 where: short stacking energy: -152.594 Base-Backbone interact. energy: 1.450 local terms energy: -157.147789 where: bonds (distance) C4'-P energy: -35.815 bonds (distance) P-C4' energy: -14.927 flat angles C4'-P-C4' energy: -35.684 flat angles P-C4'-P energy: -29.019 tors. eta vs tors. theta energy: -41.703 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 344 Temperature: 1.200000 Total energy: -553.417218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.417218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.417218 (E_RNA) where: Base-Base interactions energy: -396.239 where: short stacking energy: -152.565 Base-Backbone interact. energy: 1.111 local terms energy: -158.288684 where: bonds (distance) C4'-P energy: -39.492 bonds (distance) P-C4' energy: -14.642 flat angles C4'-P-C4' energy: -34.192 flat angles P-C4'-P energy: -28.197 tors. eta vs tors. theta energy: -41.766 Dist. restrs. and SS energy: 0.000 (S_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: 344 Temperature: 1.250000 Total energy: -555.102632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.102632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.102632 (E_RNA) where: Base-Base interactions energy: -395.312 where: short stacking energy: -151.321 Base-Backbone interact. energy: 1.454 local terms energy: -161.244516 where: bonds (distance) C4'-P energy: -38.374 bonds (distance) P-C4' energy: -15.414 flat angles C4'-P-C4' energy: -36.354 flat angles P-C4'-P energy: -27.844 tors. eta vs tors. theta energy: -43.259 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 344 Temperature: 1.300000 Total energy: -536.623854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.623854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.623854 (E_RNA) where: Base-Base interactions energy: -381.543 where: short stacking energy: -143.724 Base-Backbone interact. energy: 1.344 local terms energy: -156.424535 where: bonds (distance) C4'-P energy: -39.777 bonds (distance) P-C4' energy: -14.498 flat angles C4'-P-C4' energy: -36.037 flat angles P-C4'-P energy: -28.918 tors. eta vs tors. theta energy: -37.195 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 344 Temperature: 1.350000 Total energy: -549.989477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.989477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.989477 (E_RNA) where: Base-Base interactions energy: -389.803 where: short stacking energy: -152.179 Base-Backbone interact. energy: 1.457 local terms energy: -161.643232 where: bonds (distance) C4'-P energy: -39.512 bonds (distance) P-C4' energy: -14.706 flat angles C4'-P-C4' energy: -35.075 flat angles P-C4'-P energy: -27.502 tors. eta vs tors. theta energy: -44.848 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 345 Temperature: 0.900000 Total energy: -556.843352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.843352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.843352 (E_RNA) where: Base-Base interactions energy: -395.762 where: short stacking energy: -155.022 Base-Backbone interact. energy: 1.243 local terms energy: -162.323611 where: bonds (distance) C4'-P energy: -37.000 bonds (distance) P-C4' energy: -15.389 flat angles C4'-P-C4' energy: -35.632 flat angles P-C4'-P energy: -27.582 tors. eta vs tors. theta energy: -46.721 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 345 Temperature: 0.950000 Total energy: -557.246793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.246793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.246793 (E_RNA) where: Base-Base interactions energy: -393.678 where: short stacking energy: -156.418 Base-Backbone interact. energy: 1.453 local terms energy: -165.021196 where: bonds (distance) C4'-P energy: -39.032 bonds (distance) P-C4' energy: -14.384 flat angles C4'-P-C4' energy: -35.448 flat angles P-C4'-P energy: -29.699 tors. eta vs tors. theta energy: -46.459 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 345 Temperature: 1.000000 Total energy: -555.648043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.648043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.648043 (E_RNA) where: Base-Base interactions energy: -393.520 where: short stacking energy: -155.554 Base-Backbone interact. energy: 0.786 local terms energy: -162.913744 where: bonds (distance) C4'-P energy: -38.418 bonds (distance) P-C4' energy: -14.613 flat angles C4'-P-C4' energy: -34.017 flat angles P-C4'-P energy: -29.025 tors. eta vs tors. theta energy: -46.840 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 345 Temperature: 1.050000 Total energy: -558.182298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.182298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.182298 (E_RNA) where: Base-Base interactions energy: -399.423 where: short stacking energy: -153.850 Base-Backbone interact. energy: 1.457 local terms energy: -160.216556 where: bonds (distance) C4'-P energy: -38.276 bonds (distance) P-C4' energy: -14.970 flat angles C4'-P-C4' energy: -35.914 flat angles P-C4'-P energy: -27.518 tors. eta vs tors. theta energy: -43.540 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 345 Temperature: 1.100000 Total energy: -558.182115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.182115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.182115 (E_RNA) where: Base-Base interactions energy: -397.224 where: short stacking energy: -153.974 Base-Backbone interact. energy: 0.740 local terms energy: -161.698246 where: bonds (distance) C4'-P energy: -39.003 bonds (distance) P-C4' energy: -14.955 flat angles C4'-P-C4' energy: -34.409 flat angles P-C4'-P energy: -29.792 tors. eta vs tors. theta energy: -43.539 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 345 Temperature: 1.150000 Total energy: -551.307871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.307871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.307871 (E_RNA) where: Base-Base interactions energy: -389.972 where: short stacking energy: -154.568 Base-Backbone interact. energy: 0.978 local terms energy: -162.313968 where: bonds (distance) C4'-P energy: -38.482 bonds (distance) P-C4' energy: -12.979 flat angles C4'-P-C4' energy: -36.577 flat angles P-C4'-P energy: -28.060 tors. eta vs tors. theta energy: -46.216 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 345 Temperature: 1.200000 Total energy: -542.652181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.652181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.652181 (E_RNA) where: Base-Base interactions energy: -387.032 where: short stacking energy: -147.255 Base-Backbone interact. energy: 0.996 local terms energy: -156.616323 where: bonds (distance) C4'-P energy: -38.514 bonds (distance) P-C4' energy: -14.970 flat angles C4'-P-C4' energy: -33.707 flat angles P-C4'-P energy: -28.144 tors. eta vs tors. theta energy: -41.280 Dist. restrs. and SS energy: 0.000 (S_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: -552.009559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.009559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.009559 (E_RNA) where: Base-Base interactions energy: -391.985 where: short stacking energy: -151.349 Base-Backbone interact. energy: 1.433 local terms energy: -161.457616 where: bonds (distance) C4'-P energy: -39.459 bonds (distance) P-C4' energy: -14.923 flat angles C4'-P-C4' energy: -35.581 flat angles P-C4'-P energy: -29.325 tors. eta vs tors. theta energy: -42.170 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 345 Temperature: 1.300000 Total energy: -535.285350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.285350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.285350 (E_RNA) where: Base-Base interactions energy: -381.542 where: short stacking energy: -148.191 Base-Backbone interact. energy: 1.368 local terms energy: -155.111380 where: bonds (distance) C4'-P energy: -37.434 bonds (distance) P-C4' energy: -12.983 flat angles C4'-P-C4' energy: -35.353 flat angles P-C4'-P energy: -27.860 tors. eta vs tors. theta energy: -41.481 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 345 Temperature: 1.350000 Total energy: -553.419754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.419754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.419754 (E_RNA) where: Base-Base interactions energy: -390.409 where: short stacking energy: -152.936 Base-Backbone interact. energy: 1.456 local terms energy: -164.467443 where: bonds (distance) C4'-P energy: -39.405 bonds (distance) P-C4' energy: -15.417 flat angles C4'-P-C4' energy: -35.798 flat angles P-C4'-P energy: -29.455 tors. eta vs tors. theta energy: -44.392 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 346 Temperature: 0.900000 Total energy: -563.152523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.152523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.152523 (E_RNA) where: Base-Base interactions energy: -402.108 where: short stacking energy: -149.391 Base-Backbone interact. energy: 1.443 local terms energy: -162.487522 where: bonds (distance) C4'-P energy: -39.777 bonds (distance) P-C4' energy: -15.650 flat angles C4'-P-C4' energy: -36.043 flat angles P-C4'-P energy: -29.236 tors. eta vs tors. theta energy: -41.781 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 346 Temperature: 0.950000 Total energy: -561.913487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.913487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.913487 (E_RNA) where: Base-Base interactions energy: -401.970 where: short stacking energy: -156.149 Base-Backbone interact. energy: 0.309 local terms energy: -160.253311 where: bonds (distance) C4'-P energy: -39.066 bonds (distance) P-C4' energy: -14.930 flat angles C4'-P-C4' energy: -35.406 flat angles P-C4'-P energy: -27.640 tors. eta vs tors. theta energy: -43.212 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 346 Temperature: 1.000000 Total energy: -554.826224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.826224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.826224 (E_RNA) where: Base-Base interactions energy: -396.013 where: short stacking energy: -151.238 Base-Backbone interact. energy: 1.607 local terms energy: -160.419462 where: bonds (distance) C4'-P energy: -38.693 bonds (distance) P-C4' energy: -14.247 flat angles C4'-P-C4' energy: -35.304 flat angles P-C4'-P energy: -28.965 tors. eta vs tors. theta energy: -43.211 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 346 Temperature: 1.050000 Total energy: -552.643943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.643943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.643943 (E_RNA) where: Base-Base interactions energy: -391.882 where: short stacking energy: -151.202 Base-Backbone interact. energy: 1.401 local terms energy: -162.162963 where: bonds (distance) C4'-P energy: -38.614 bonds (distance) P-C4' energy: -15.131 flat angles C4'-P-C4' energy: -36.132 flat angles P-C4'-P energy: -28.985 tors. eta vs tors. theta energy: -43.300 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 346 Temperature: 1.100000 Total energy: -557.403285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.403285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.403285 (E_RNA) where: Base-Base interactions energy: -398.621 where: short stacking energy: -155.151 Base-Backbone interact. energy: 1.451 local terms energy: -160.233648 where: bonds (distance) C4'-P energy: -39.190 bonds (distance) P-C4' energy: -15.160 flat angles C4'-P-C4' energy: -34.246 flat angles P-C4'-P energy: -27.849 tors. eta vs tors. theta energy: -43.790 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 346 Temperature: 1.150000 Total energy: -552.942931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.942931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.942931 (E_RNA) where: Base-Base interactions energy: -395.673 where: short stacking energy: -150.412 Base-Backbone interact. energy: 1.453 local terms energy: -158.722683 where: bonds (distance) C4'-P energy: -37.309 bonds (distance) P-C4' energy: -14.635 flat angles C4'-P-C4' energy: -35.821 flat angles P-C4'-P energy: -27.939 tors. eta vs tors. theta energy: -43.019 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 346 Temperature: 1.200000 Total energy: -551.637298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.637298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.637298 (E_RNA) where: Base-Base interactions energy: -395.284 where: short stacking energy: -150.659 Base-Backbone interact. energy: 1.177 local terms energy: -157.530830 where: bonds (distance) C4'-P energy: -39.165 bonds (distance) P-C4' energy: -11.716 flat angles C4'-P-C4' energy: -35.976 flat angles P-C4'-P energy: -27.820 tors. eta vs tors. theta energy: -42.854 Dist. restrs. and SS energy: 0.000 (S_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: 346 Temperature: 1.250000 Total energy: -540.584868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.584868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.584868 (E_RNA) where: Base-Base interactions energy: -386.472 where: short stacking energy: -145.370 Base-Backbone interact. energy: 1.358 local terms energy: -155.471121 where: bonds (distance) C4'-P energy: -37.683 bonds (distance) P-C4' energy: -14.047 flat angles C4'-P-C4' energy: -35.687 flat angles P-C4'-P energy: -28.505 tors. eta vs tors. theta energy: -39.550 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 346 Temperature: 1.300000 Total energy: -548.689073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.689073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.689073 (E_RNA) where: Base-Base interactions energy: -390.191 where: short stacking energy: -148.715 Base-Backbone interact. energy: 1.335 local terms energy: -159.832630 where: bonds (distance) C4'-P energy: -38.258 bonds (distance) P-C4' energy: -13.645 flat angles C4'-P-C4' energy: -35.758 flat angles P-C4'-P energy: -28.881 tors. eta vs tors. theta energy: -43.291 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 346 Temperature: 1.350000 Total energy: -536.179688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.179688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.179688 (E_RNA) where: Base-Base interactions energy: -385.251 where: short stacking energy: -145.667 Base-Backbone interact. energy: 1.366 local terms energy: -152.294569 where: bonds (distance) C4'-P energy: -36.783 bonds (distance) P-C4' energy: -14.973 flat angles C4'-P-C4' energy: -32.685 flat angles P-C4'-P energy: -28.105 tors. eta vs tors. theta energy: -39.748 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 347 Temperature: 0.900000 Total energy: -565.860009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.860009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.860009 (E_RNA) where: Base-Base interactions energy: -412.635 where: short stacking energy: -153.192 Base-Backbone interact. energy: 2.564 local terms energy: -155.788685 where: bonds (distance) C4'-P energy: -37.310 bonds (distance) P-C4' energy: -13.955 flat angles C4'-P-C4' energy: -35.004 flat angles P-C4'-P energy: -28.030 tors. eta vs tors. theta energy: -41.489 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 347 Temperature: 0.950000 Total energy: -557.712494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.712494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.712494 (E_RNA) where: Base-Base interactions energy: -398.230 where: short stacking energy: -144.416 Base-Backbone interact. energy: 1.312 local terms energy: -160.794839 where: bonds (distance) C4'-P energy: -38.783 bonds (distance) P-C4' energy: -14.927 flat angles C4'-P-C4' energy: -36.009 flat angles P-C4'-P energy: -28.582 tors. eta vs tors. theta energy: -42.494 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 347 Temperature: 1.000000 Total energy: -549.203379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.203379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.203379 (E_RNA) where: Base-Base interactions energy: -389.391 where: short stacking energy: -148.514 Base-Backbone interact. energy: 1.455 local terms energy: -161.267469 where: bonds (distance) C4'-P energy: -39.537 bonds (distance) P-C4' energy: -14.902 flat angles C4'-P-C4' energy: -36.450 flat angles P-C4'-P energy: -28.475 tors. eta vs tors. theta energy: -41.903 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 347 Temperature: 1.050000 Total energy: -558.768736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.768736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.768736 (E_RNA) where: Base-Base interactions energy: -395.869 where: short stacking energy: -150.826 Base-Backbone interact. energy: 0.925 local terms energy: -163.824860 where: bonds (distance) C4'-P energy: -39.777 bonds (distance) P-C4' energy: -15.188 flat angles C4'-P-C4' energy: -36.548 flat angles P-C4'-P energy: -29.138 tors. eta vs tors. theta energy: -43.174 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 347 Temperature: 1.100000 Total energy: -552.819152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.819152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.819152 (E_RNA) where: Base-Base interactions energy: -392.404 where: short stacking energy: -154.205 Base-Backbone interact. energy: 1.411 local terms energy: -161.825816 where: bonds (distance) C4'-P energy: -38.721 bonds (distance) P-C4' energy: -14.706 flat angles C4'-P-C4' energy: -36.235 flat angles P-C4'-P energy: -27.985 tors. eta vs tors. theta energy: -44.179 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 347 Temperature: 1.150000 Total energy: -555.681304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.681304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.681304 (E_RNA) where: Base-Base interactions energy: -391.709 where: short stacking energy: -156.148 Base-Backbone interact. energy: 1.455 local terms energy: -165.427186 where: bonds (distance) C4'-P energy: -38.899 bonds (distance) P-C4' energy: -14.504 flat angles C4'-P-C4' energy: -36.454 flat angles P-C4'-P energy: -29.303 tors. eta vs tors. theta energy: -46.266 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 347 Temperature: 1.200000 Total energy: -543.460359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.460359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.460359 (E_RNA) where: Base-Base interactions energy: -386.793 where: short stacking energy: -150.263 Base-Backbone interact. energy: 1.481 local terms energy: -158.149032 where: bonds (distance) C4'-P energy: -38.924 bonds (distance) P-C4' energy: -14.610 flat angles C4'-P-C4' energy: -35.255 flat angles P-C4'-P energy: -27.524 tors. eta vs tors. theta energy: -41.836 Dist. restrs. and SS energy: 0.000 (S_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: 347 Temperature: 1.250000 Total energy: -548.903858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.903858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.903858 (E_RNA) where: Base-Base interactions energy: -391.041 where: short stacking energy: -149.068 Base-Backbone interact. energy: 1.484 local terms energy: -159.346481 where: bonds (distance) C4'-P energy: -39.876 bonds (distance) P-C4' energy: -13.933 flat angles C4'-P-C4' energy: -36.289 flat angles P-C4'-P energy: -27.784 tors. eta vs tors. theta energy: -41.464 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 347 Temperature: 1.300000 Total energy: -542.094065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.094065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.094065 (E_RNA) where: Base-Base interactions energy: -388.315 where: short stacking energy: -141.018 Base-Backbone interact. energy: 2.899 local terms energy: -156.678633 where: bonds (distance) C4'-P energy: -37.733 bonds (distance) P-C4' energy: -14.967 flat angles C4'-P-C4' energy: -35.288 flat angles P-C4'-P energy: -27.566 tors. eta vs tors. theta energy: -41.125 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 347 Temperature: 1.350000 Total energy: -536.481751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.481751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.481751 (E_RNA) where: Base-Base interactions energy: -381.568 where: short stacking energy: -142.420 Base-Backbone interact. energy: 1.426 local terms energy: -156.339740 where: bonds (distance) C4'-P energy: -39.769 bonds (distance) P-C4' energy: -15.163 flat angles C4'-P-C4' energy: -35.620 flat angles P-C4'-P energy: -25.180 tors. eta vs tors. theta energy: -40.608 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 348 Temperature: 0.900000 Total energy: -570.501983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.501983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.501983 (E_RNA) where: Base-Base interactions energy: -415.657 where: short stacking energy: -153.866 Base-Backbone interact. energy: 1.559 local terms energy: -156.403972 where: bonds (distance) C4'-P energy: -37.139 bonds (distance) P-C4' energy: -14.501 flat angles C4'-P-C4' energy: -34.794 flat angles P-C4'-P energy: -28.580 tors. eta vs tors. theta energy: -41.389 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 348 Temperature: 0.950000 Total energy: -556.858684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.858684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.858684 (E_RNA) where: Base-Base interactions energy: -397.484 where: short stacking energy: -148.392 Base-Backbone interact. energy: 0.988 local terms energy: -160.363292 where: bonds (distance) C4'-P energy: -38.747 bonds (distance) P-C4' energy: -14.110 flat angles C4'-P-C4' energy: -35.499 flat angles P-C4'-P energy: -28.435 tors. eta vs tors. theta energy: -43.571 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 348 Temperature: 1.000000 Total energy: -554.654761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.654761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.654761 (E_RNA) where: Base-Base interactions energy: -399.442 where: short stacking energy: -155.902 Base-Backbone interact. energy: 1.725 local terms energy: -156.937149 where: bonds (distance) C4'-P energy: -37.277 bonds (distance) P-C4' energy: -13.881 flat angles C4'-P-C4' energy: -36.030 flat angles P-C4'-P energy: -28.516 tors. eta vs tors. theta energy: -41.234 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 348 Temperature: 1.050000 Total energy: -549.304771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.304771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.304771 (E_RNA) where: Base-Base interactions energy: -395.153 where: short stacking energy: -148.922 Base-Backbone interact. energy: 1.326 local terms energy: -155.477564 where: bonds (distance) C4'-P energy: -39.066 bonds (distance) P-C4' energy: -13.694 flat angles C4'-P-C4' energy: -32.942 flat angles P-C4'-P energy: -27.152 tors. eta vs tors. theta energy: -42.625 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 348 Temperature: 1.100000 Total energy: -551.388037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.388037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.388037 (E_RNA) where: Base-Base interactions energy: -389.304 where: short stacking energy: -145.809 Base-Backbone interact. energy: 0.755 local terms energy: -162.839229 where: bonds (distance) C4'-P energy: -39.669 bonds (distance) P-C4' energy: -15.389 flat angles C4'-P-C4' energy: -36.643 flat angles P-C4'-P energy: -28.791 tors. eta vs tors. theta energy: -42.346 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 348 Temperature: 1.150000 Total energy: -556.925844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.925844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.925844 (E_RNA) where: Base-Base interactions energy: -394.953 where: short stacking energy: -158.917 Base-Backbone interact. energy: 1.452 local terms energy: -163.425529 where: bonds (distance) C4'-P energy: -39.661 bonds (distance) P-C4' energy: -15.421 flat angles C4'-P-C4' energy: -34.893 flat angles P-C4'-P energy: -27.947 tors. eta vs tors. theta energy: -45.503 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 348 Temperature: 1.200000 Total energy: -549.781804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.781804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.781804 (E_RNA) where: Base-Base interactions energy: -393.957 where: short stacking energy: -146.270 Base-Backbone interact. energy: 1.456 local terms energy: -157.280468 where: bonds (distance) C4'-P energy: -39.529 bonds (distance) P-C4' energy: -13.856 flat angles C4'-P-C4' energy: -33.049 flat angles P-C4'-P energy: -27.500 tors. eta vs tors. theta energy: -43.346 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 348 Temperature: 1.250000 Total energy: -550.008168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.008168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.008168 (E_RNA) where: Base-Base interactions energy: -391.005 where: short stacking energy: -151.721 Base-Backbone interact. energy: 1.444 local terms energy: -160.447448 where: bonds (distance) C4'-P energy: -37.139 bonds (distance) P-C4' energy: -15.392 flat angles C4'-P-C4' energy: -34.925 flat angles P-C4'-P energy: -28.714 tors. eta vs tors. theta energy: -44.277 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 348 Temperature: 1.300000 Total energy: -546.974409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.974409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.974409 (E_RNA) where: Base-Base interactions energy: -393.646 where: short stacking energy: -148.917 Base-Backbone interact. energy: 1.455 local terms energy: -154.783205 where: bonds (distance) C4'-P energy: -35.674 bonds (distance) P-C4' energy: -14.218 flat angles C4'-P-C4' energy: -36.520 flat angles P-C4'-P energy: -25.543 tors. eta vs tors. theta energy: -42.828 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 348 Temperature: 1.350000 Total energy: -542.824296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.824296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.824296 (E_RNA) where: Base-Base interactions energy: -391.392 where: short stacking energy: -148.035 Base-Backbone interact. energy: 1.451 local terms energy: -152.882956 where: bonds (distance) C4'-P energy: -34.184 bonds (distance) P-C4' energy: -15.653 flat angles C4'-P-C4' energy: -33.438 flat angles P-C4'-P energy: -27.880 tors. eta vs tors. theta energy: -41.726 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 349 Temperature: 0.900000 Total energy: -569.736621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.736621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.736621 (E_RNA) where: Base-Base interactions energy: -412.798 where: short stacking energy: -150.509 Base-Backbone interact. energy: 2.096 local terms energy: -159.035043 where: bonds (distance) C4'-P energy: -39.119 bonds (distance) P-C4' energy: -15.160 flat angles C4'-P-C4' energy: -34.808 flat angles P-C4'-P energy: -28.714 tors. eta vs tors. theta energy: -41.234 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 349 Temperature: 0.950000 Total energy: -557.567779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.567779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.567779 (E_RNA) where: Base-Base interactions energy: -398.077 where: short stacking energy: -154.474 Base-Backbone interact. energy: 1.220 local terms energy: -160.711370 where: bonds (distance) C4'-P energy: -39.521 bonds (distance) P-C4' energy: -14.641 flat angles C4'-P-C4' energy: -34.274 flat angles P-C4'-P energy: -28.701 tors. eta vs tors. theta energy: -43.575 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 349 Temperature: 1.000000 Total energy: -569.199488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.199488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.199488 (E_RNA) where: Base-Base interactions energy: -415.467 where: short stacking energy: -154.767 Base-Backbone interact. energy: 1.914 local terms energy: -155.646441 where: bonds (distance) C4'-P energy: -39.769 bonds (distance) P-C4' energy: -13.074 flat angles C4'-P-C4' energy: -33.174 flat angles P-C4'-P energy: -27.493 tors. eta vs tors. theta energy: -42.138 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 349 Temperature: 1.050000 Total energy: -556.803371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.803371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.803371 (E_RNA) where: Base-Base interactions energy: -393.703 where: short stacking energy: -154.559 Base-Backbone interact. energy: 1.456 local terms energy: -164.556262 where: bonds (distance) C4'-P energy: -39.753 bonds (distance) P-C4' energy: -14.610 flat angles C4'-P-C4' energy: -36.043 flat angles P-C4'-P energy: -27.739 tors. eta vs tors. theta energy: -46.412 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 349 Temperature: 1.100000 Total energy: -551.633637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.633637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.633637 (E_RNA) where: Base-Base interactions energy: -395.185 where: short stacking energy: -149.566 Base-Backbone interact. energy: 2.089 local terms energy: -158.537559 where: bonds (distance) C4'-P energy: -38.217 bonds (distance) P-C4' energy: -15.657 flat angles C4'-P-C4' energy: -35.271 flat angles P-C4'-P energy: -28.669 tors. eta vs tors. theta energy: -40.724 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 349 Temperature: 1.150000 Total energy: -554.775229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.775229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.775229 (E_RNA) where: Base-Base interactions energy: -399.431 where: short stacking energy: -152.422 Base-Backbone interact. energy: 1.423 local terms energy: -156.767039 where: bonds (distance) C4'-P energy: -38.217 bonds (distance) P-C4' energy: -13.793 flat angles C4'-P-C4' energy: -35.032 flat angles P-C4'-P energy: -28.439 tors. eta vs tors. theta energy: -41.286 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 349 Temperature: 1.200000 Total energy: -552.766132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.766132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.766132 (E_RNA) where: Base-Base interactions energy: -395.277 where: short stacking energy: -154.903 Base-Backbone interact. energy: 1.457 local terms energy: -158.946608 where: bonds (distance) C4'-P energy: -37.744 bonds (distance) P-C4' energy: -12.651 flat angles C4'-P-C4' energy: -34.708 flat angles P-C4'-P energy: -27.361 tors. eta vs tors. theta energy: -46.483 Dist. restrs. and SS energy: 0.000 (S_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: 349 Temperature: 1.250000 Total energy: -546.128376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.128376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.128376 (E_RNA) where: Base-Base interactions energy: -390.589 where: short stacking energy: -151.326 Base-Backbone interact. energy: 1.438 local terms energy: -156.977552 where: bonds (distance) C4'-P energy: -38.320 bonds (distance) P-C4' energy: -14.730 flat angles C4'-P-C4' energy: -35.237 flat angles P-C4'-P energy: -25.801 tors. eta vs tors. theta energy: -42.889 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 349 Temperature: 1.300000 Total energy: -554.951124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.951124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.951124 (E_RNA) where: Base-Base interactions energy: -397.542 where: short stacking energy: -155.929 Base-Backbone interact. energy: 0.818 local terms energy: -158.227468 where: bonds (distance) C4'-P energy: -37.417 bonds (distance) P-C4' energy: -15.156 flat angles C4'-P-C4' energy: -35.732 flat angles P-C4'-P energy: -23.894 tors. eta vs tors. theta energy: -46.028 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 349 Temperature: 1.350000 Total energy: -546.579883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.579883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.579883 (E_RNA) where: Base-Base interactions energy: -387.270 where: short stacking energy: -152.847 Base-Backbone interact. energy: 1.264 local terms energy: -160.574078 where: bonds (distance) C4'-P energy: -37.417 bonds (distance) P-C4' energy: -14.980 flat angles C4'-P-C4' energy: -36.178 flat angles P-C4'-P energy: -27.748 tors. eta vs tors. theta energy: -44.251 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 350 Temperature: 0.900000 Total energy: -566.031460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.031460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.031460 (E_RNA) where: Base-Base interactions energy: -407.972 where: short stacking energy: -149.039 Base-Backbone interact. energy: 0.884 local terms energy: -158.942673 where: bonds (distance) C4'-P energy: -38.630 bonds (distance) P-C4' energy: -13.930 flat angles C4'-P-C4' energy: -35.725 flat angles P-C4'-P energy: -28.460 tors. eta vs tors. theta energy: -42.198 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 350 Temperature: 0.950000 Total energy: -562.388497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.388497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.388497 (E_RNA) where: Base-Base interactions energy: -404.577 where: short stacking energy: -149.432 Base-Backbone interact. energy: 1.387 local terms energy: -159.198688 where: bonds (distance) C4'-P energy: -39.583 bonds (distance) P-C4' energy: -15.163 flat angles C4'-P-C4' energy: -35.740 flat angles P-C4'-P energy: -28.755 tors. eta vs tors. theta energy: -39.958 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 350 Temperature: 1.000000 Total energy: -554.776311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.776311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.776311 (E_RNA) where: Base-Base interactions energy: -391.558 where: short stacking energy: -155.559 Base-Backbone interact. energy: 1.438 local terms energy: -164.657203 where: bonds (distance) C4'-P energy: -38.341 bonds (distance) P-C4' energy: -15.392 flat angles C4'-P-C4' energy: -35.747 flat angles P-C4'-P energy: -28.057 tors. eta vs tors. theta energy: -47.119 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 350 Temperature: 1.050000 Total energy: -557.825876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.825876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.825876 (E_RNA) where: Base-Base interactions energy: -400.721 where: short stacking energy: -148.550 Base-Backbone interact. energy: 1.879 local terms energy: -158.983841 where: bonds (distance) C4'-P energy: -39.876 bonds (distance) P-C4' energy: -14.613 flat angles C4'-P-C4' energy: -35.383 flat angles P-C4'-P energy: -29.535 tors. eta vs tors. theta energy: -39.576 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 350 Temperature: 1.100000 Total energy: -545.940923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.940923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.940923 (E_RNA) where: Base-Base interactions energy: -389.638 where: short stacking energy: -141.357 Base-Backbone interact. energy: 1.440 local terms energy: -157.742903 where: bonds (distance) C4'-P energy: -39.769 bonds (distance) P-C4' energy: -14.050 flat angles C4'-P-C4' energy: -35.237 flat angles P-C4'-P energy: -28.188 tors. eta vs tors. theta energy: -40.499 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 350 Temperature: 1.150000 Total energy: -546.657234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.657234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.657234 (E_RNA) where: Base-Base interactions energy: -385.884 where: short stacking energy: -150.300 Base-Backbone interact. energy: 0.335 local terms energy: -161.109082 where: bonds (distance) C4'-P energy: -38.899 bonds (distance) P-C4' energy: -15.163 flat angles C4'-P-C4' energy: -34.146 flat angles P-C4'-P energy: -29.169 tors. eta vs tors. theta energy: -43.733 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 350 Temperature: 1.200000 Total energy: -551.456063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.456063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.456063 (E_RNA) where: Base-Base interactions energy: -387.782 where: short stacking energy: -148.825 Base-Backbone interact. energy: 0.924 local terms energy: -164.598119 where: bonds (distance) C4'-P energy: -39.467 bonds (distance) P-C4' energy: -15.650 flat angles C4'-P-C4' energy: -35.886 flat angles P-C4'-P energy: -28.722 tors. eta vs tors. theta energy: -44.873 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 350 Temperature: 1.250000 Total energy: -553.054634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.054634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.054634 (E_RNA) where: Base-Base interactions energy: -391.205 where: short stacking energy: -155.577 Base-Backbone interact. energy: 1.428 local terms energy: -163.277861 where: bonds (distance) C4'-P energy: -39.351 bonds (distance) P-C4' energy: -13.402 flat angles C4'-P-C4' energy: -36.590 flat angles P-C4'-P energy: -28.713 tors. eta vs tors. theta energy: -45.222 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 350 Temperature: 1.300000 Total energy: -540.255294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.255294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.255294 (E_RNA) where: Base-Base interactions energy: -389.987 where: short stacking energy: -153.177 Base-Backbone interact. energy: 1.457 local terms energy: -151.725294 where: bonds (distance) C4'-P energy: -35.518 bonds (distance) P-C4' energy: -10.819 flat angles C4'-P-C4' energy: -36.381 flat angles P-C4'-P energy: -24.477 tors. eta vs tors. theta energy: -44.531 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 350 Temperature: 1.350000 Total energy: -538.617000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.617000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.617000 (E_RNA) where: Base-Base interactions energy: -385.720 where: short stacking energy: -149.006 Base-Backbone interact. energy: 1.415 local terms energy: -154.311304 where: bonds (distance) C4'-P energy: -39.103 bonds (distance) P-C4' energy: -12.577 flat angles C4'-P-C4' energy: -34.070 flat angles P-C4'-P energy: -26.510 tors. eta vs tors. theta energy: -42.052 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 351 Temperature: 0.900000 Total energy: -566.381082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.381082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.381082 (E_RNA) where: Base-Base interactions energy: -411.917 where: short stacking energy: -153.621 Base-Backbone interact. energy: 1.786 local terms energy: -156.249820 where: bonds (distance) C4'-P energy: -37.744 bonds (distance) P-C4' energy: -14.902 flat angles C4'-P-C4' energy: -35.253 flat angles P-C4'-P energy: -26.888 tors. eta vs tors. theta energy: -41.463 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 351 Temperature: 0.950000 Total energy: -557.202517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.202517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.202517 (E_RNA) where: Base-Base interactions energy: -392.889 where: short stacking energy: -157.723 Base-Backbone interact. energy: 1.276 local terms energy: -165.589102 where: bonds (distance) C4'-P energy: -39.690 bonds (distance) P-C4' energy: -15.160 flat angles C4'-P-C4' energy: -34.814 flat angles P-C4'-P energy: -29.485 tors. eta vs tors. theta energy: -46.439 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 351 Temperature: 1.000000 Total energy: -558.410037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.410037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.410037 (E_RNA) where: Base-Base interactions energy: -401.198 where: short stacking energy: -150.363 Base-Backbone interact. energy: 1.022 local terms energy: -158.233550 where: bonds (distance) C4'-P energy: -39.066 bonds (distance) P-C4' energy: -14.706 flat angles C4'-P-C4' energy: -36.062 flat angles P-C4'-P energy: -26.479 tors. eta vs tors. theta energy: -41.922 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 351 Temperature: 1.050000 Total energy: -553.960866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.960866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.960866 (E_RNA) where: Base-Base interactions energy: -398.331 where: short stacking energy: -145.418 Base-Backbone interact. energy: 1.357 local terms energy: -156.986814 where: bonds (distance) C4'-P energy: -37.861 bonds (distance) P-C4' energy: -15.160 flat angles C4'-P-C4' energy: -35.827 flat angles P-C4'-P energy: -26.340 tors. eta vs tors. theta energy: -41.799 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 351 Temperature: 1.100000 Total energy: -553.601815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.601815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.601815 (E_RNA) where: Base-Base interactions energy: -398.329 where: short stacking energy: -147.107 Base-Backbone interact. energy: 0.570 local terms energy: -155.843052 where: bonds (distance) C4'-P energy: -39.467 bonds (distance) P-C4' energy: -12.264 flat angles C4'-P-C4' energy: -35.429 flat angles P-C4'-P energy: -27.185 tors. eta vs tors. theta energy: -41.498 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 351 Temperature: 1.150000 Total energy: -550.932358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.932358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.932358 (E_RNA) where: Base-Base interactions energy: -387.926 where: short stacking energy: -153.249 Base-Backbone interact. energy: 0.974 local terms energy: -163.980493 where: bonds (distance) C4'-P energy: -39.760 bonds (distance) P-C4' energy: -15.166 flat angles C4'-P-C4' energy: -35.411 flat angles P-C4'-P energy: -29.299 tors. eta vs tors. theta energy: -44.343 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 351 Temperature: 1.200000 Total energy: -551.834915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.834915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.834915 (E_RNA) where: Base-Base interactions energy: -389.929 where: short stacking energy: -153.859 Base-Backbone interact. energy: 1.109 local terms energy: -163.015504 where: bonds (distance) C4'-P energy: -38.411 bonds (distance) P-C4' energy: -15.417 flat angles C4'-P-C4' energy: -36.409 flat angles P-C4'-P energy: -27.148 tors. eta vs tors. theta energy: -45.630 Dist. restrs. and SS energy: 0.000 (S_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: 351 Temperature: 1.250000 Total energy: -546.490524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.490524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.490524 (E_RNA) where: Base-Base interactions energy: -387.117 where: short stacking energy: -150.797 Base-Backbone interact. energy: 1.294 local terms energy: -160.667384 where: bonds (distance) C4'-P energy: -39.343 bonds (distance) P-C4' energy: -13.666 flat angles C4'-P-C4' energy: -34.983 flat angles P-C4'-P energy: -28.727 tors. eta vs tors. theta energy: -43.949 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 351 Temperature: 1.300000 Total energy: -545.519893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.519893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.519893 (E_RNA) where: Base-Base interactions energy: -393.559 where: short stacking energy: -151.946 Base-Backbone interact. energy: 1.456 local terms energy: -153.416565 where: bonds (distance) C4'-P energy: -35.782 bonds (distance) P-C4' energy: -12.427 flat angles C4'-P-C4' energy: -34.537 flat angles P-C4'-P energy: -26.787 tors. eta vs tors. theta energy: -43.884 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 351 Temperature: 1.350000 Total energy: -541.271332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.271332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.271332 (E_RNA) where: Base-Base interactions energy: -385.782 where: short stacking energy: -143.439 Base-Backbone interact. energy: 1.438 local terms energy: -156.927226 where: bonds (distance) C4'-P energy: -38.519 bonds (distance) P-C4' energy: -14.451 flat angles C4'-P-C4' energy: -32.373 flat angles P-C4'-P energy: -28.555 tors. eta vs tors. theta energy: -43.029 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 352 Temperature: 0.900000 Total energy: -557.952825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.952825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.952825 (E_RNA) where: Base-Base interactions energy: -394.706 where: short stacking energy: -155.392 Base-Backbone interact. energy: 1.445 local terms energy: -164.691718 where: bonds (distance) C4'-P energy: -39.876 bonds (distance) P-C4' energy: -15.392 flat angles C4'-P-C4' energy: -35.387 flat angles P-C4'-P energy: -27.933 tors. eta vs tors. theta energy: -46.103 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 352 Temperature: 0.950000 Total energy: -569.963668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.963668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.963668 (E_RNA) where: Base-Base interactions energy: -413.406 where: short stacking energy: -151.803 Base-Backbone interact. energy: 1.945 local terms energy: -158.502508 where: bonds (distance) C4'-P energy: -39.219 bonds (distance) P-C4' energy: -14.899 flat angles C4'-P-C4' energy: -33.092 flat angles P-C4'-P energy: -29.259 tors. eta vs tors. theta energy: -42.034 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 352 Temperature: 1.000000 Total energy: -556.192480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.192480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.192480 (E_RNA) where: Base-Base interactions energy: -398.152 where: short stacking energy: -155.128 Base-Backbone interact. energy: 1.435 local terms energy: -159.475301 where: bonds (distance) C4'-P energy: -39.483 bonds (distance) P-C4' energy: -12.324 flat angles C4'-P-C4' energy: -35.084 flat angles P-C4'-P energy: -28.508 tors. eta vs tors. theta energy: -44.076 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 352 Temperature: 1.050000 Total energy: -555.683735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.683735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.683735 (E_RNA) where: Base-Base interactions energy: -392.511 where: short stacking energy: -154.972 Base-Backbone interact. energy: 1.455 local terms energy: -164.627723 where: bonds (distance) C4'-P energy: -39.297 bonds (distance) P-C4' energy: -14.923 flat angles C4'-P-C4' energy: -36.902 flat angles P-C4'-P energy: -28.230 tors. eta vs tors. theta energy: -45.275 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 352 Temperature: 1.100000 Total energy: -552.384254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.384254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.384254 (E_RNA) where: Base-Base interactions energy: -393.371 where: short stacking energy: -152.917 Base-Backbone interact. energy: 1.451 local terms energy: -160.464782 where: bonds (distance) C4'-P energy: -38.730 bonds (distance) P-C4' energy: -14.092 flat angles C4'-P-C4' energy: -36.590 flat angles P-C4'-P energy: -27.373 tors. eta vs tors. theta energy: -43.680 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 352 Temperature: 1.150000 Total energy: -547.321948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.321948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.321948 (E_RNA) where: Base-Base interactions energy: -385.735 where: short stacking energy: -149.097 Base-Backbone interact. energy: 1.355 local terms energy: -162.942336 where: bonds (distance) C4'-P energy: -40.108 bonds (distance) P-C4' energy: -14.715 flat angles C4'-P-C4' energy: -34.522 flat angles P-C4'-P energy: -29.224 tors. eta vs tors. theta energy: -44.373 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 352 Temperature: 1.200000 Total energy: -551.627691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.627691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.627691 (E_RNA) where: Base-Base interactions energy: -394.736 where: short stacking energy: -152.094 Base-Backbone interact. energy: 1.725 local terms energy: -158.617075 where: bonds (distance) C4'-P energy: -37.628 bonds (distance) P-C4' energy: -14.967 flat angles C4'-P-C4' energy: -35.551 flat angles P-C4'-P energy: -28.901 tors. eta vs tors. theta energy: -41.571 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 352 Temperature: 1.250000 Total energy: -546.896197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.896197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.896197 (E_RNA) where: Base-Base interactions energy: -387.672 where: short stacking energy: -149.832 Base-Backbone interact. energy: 1.395 local terms energy: -160.619615 where: bonds (distance) C4'-P energy: -39.219 bonds (distance) P-C4' energy: -15.653 flat angles C4'-P-C4' energy: -36.486 flat angles P-C4'-P energy: -27.801 tors. eta vs tors. theta energy: -41.461 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 352 Temperature: 1.300000 Total energy: -542.211270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.211270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.211270 (E_RNA) where: Base-Base interactions energy: -383.694 where: short stacking energy: -146.151 Base-Backbone interact. energy: 1.367 local terms energy: -159.884085 where: bonds (distance) C4'-P energy: -39.066 bonds (distance) P-C4' energy: -15.135 flat angles C4'-P-C4' energy: -34.789 flat angles P-C4'-P energy: -28.797 tors. eta vs tors. theta energy: -42.097 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 352 Temperature: 1.350000 Total energy: -538.778629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.778629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.778629 (E_RNA) where: Base-Base interactions energy: -384.112 where: short stacking energy: -146.559 Base-Backbone interact. energy: 1.449 local terms energy: -156.115486 where: bonds (distance) C4'-P energy: -39.467 bonds (distance) P-C4' energy: -13.201 flat angles C4'-P-C4' energy: -32.119 flat angles P-C4'-P energy: -26.336 tors. eta vs tors. theta energy: -44.993 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 353 Temperature: 0.900000 Total energy: -555.941349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.941349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.941349 (E_RNA) where: Base-Base interactions energy: -397.658 where: short stacking energy: -148.961 Base-Backbone interact. energy: 1.087 local terms energy: -159.370913 where: bonds (distance) C4'-P energy: -39.219 bonds (distance) P-C4' energy: -15.396 flat angles C4'-P-C4' energy: -33.449 flat angles P-C4'-P energy: -27.631 tors. eta vs tors. theta energy: -43.676 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 353 Temperature: 0.950000 Total energy: -555.763939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.763939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.763939 (E_RNA) where: Base-Base interactions energy: -401.508 where: short stacking energy: -152.444 Base-Backbone interact. energy: 1.456 local terms energy: -155.711715 where: bonds (distance) C4'-P energy: -38.995 bonds (distance) P-C4' energy: -13.877 flat angles C4'-P-C4' energy: -33.061 flat angles P-C4'-P energy: -26.758 tors. eta vs tors. theta energy: -43.020 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 353 Temperature: 1.000000 Total energy: -553.678085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.678085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.678085 (E_RNA) where: Base-Base interactions energy: -398.320 where: short stacking energy: -145.047 Base-Backbone interact. energy: 1.297 local terms energy: -156.655365 where: bonds (distance) C4'-P energy: -39.661 bonds (distance) P-C4' energy: -14.875 flat angles C4'-P-C4' energy: -34.537 flat angles P-C4'-P energy: -25.679 tors. eta vs tors. theta energy: -41.904 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 353 Temperature: 1.050000 Total energy: -558.095903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.095903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.095903 (E_RNA) where: Base-Base interactions energy: -396.669 where: short stacking energy: -152.316 Base-Backbone interact. energy: 1.041 local terms energy: -162.468298 where: bonds (distance) C4'-P energy: -38.953 bonds (distance) P-C4' energy: -13.663 flat angles C4'-P-C4' energy: -36.662 flat angles P-C4'-P energy: -29.374 tors. eta vs tors. theta energy: -43.816 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 353 Temperature: 1.100000 Total energy: -556.118230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.118230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.118230 (E_RNA) where: Base-Base interactions energy: -396.994 where: short stacking energy: -153.255 Base-Backbone interact. energy: 1.246 local terms energy: -160.370706 where: bonds (distance) C4'-P energy: -36.966 bonds (distance) P-C4' energy: -15.417 flat angles C4'-P-C4' energy: -36.561 flat angles P-C4'-P energy: -28.050 tors. eta vs tors. theta energy: -43.376 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 353 Temperature: 1.150000 Total energy: -546.799691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.799691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.799691 (E_RNA) where: Base-Base interactions energy: -392.220 where: short stacking energy: -152.902 Base-Backbone interact. energy: 0.746 local terms energy: -155.325888 where: bonds (distance) C4'-P energy: -39.885 bonds (distance) P-C4' energy: -14.878 flat angles C4'-P-C4' energy: -34.132 flat angles P-C4'-P energy: -24.080 tors. eta vs tors. theta energy: -42.352 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 353 Temperature: 1.200000 Total energy: -553.882554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.882554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.882554 (E_RNA) where: Base-Base interactions energy: -396.154 where: short stacking energy: -153.064 Base-Backbone interact. energy: 1.304 local terms energy: -159.032197 where: bonds (distance) C4'-P energy: -39.583 bonds (distance) P-C4' energy: -13.881 flat angles C4'-P-C4' energy: -35.501 flat angles P-C4'-P energy: -28.475 tors. eta vs tors. theta energy: -41.593 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 353 Temperature: 1.250000 Total energy: -543.433740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.433740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.433740 (E_RNA) where: Base-Base interactions energy: -384.899 where: short stacking energy: -146.090 Base-Backbone interact. energy: 1.210 local terms energy: -159.744219 where: bonds (distance) C4'-P energy: -39.645 bonds (distance) P-C4' energy: -15.163 flat angles C4'-P-C4' energy: -34.690 flat angles P-C4'-P energy: -28.976 tors. eta vs tors. theta energy: -41.271 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 353 Temperature: 1.300000 Total energy: -544.209083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.209083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.209083 (E_RNA) where: Base-Base interactions energy: -395.194 where: short stacking energy: -145.844 Base-Backbone interact. energy: 1.225 local terms energy: -150.240556 where: bonds (distance) C4'-P energy: -35.633 bonds (distance) P-C4' energy: -11.331 flat angles C4'-P-C4' energy: -33.887 flat angles P-C4'-P energy: -28.143 tors. eta vs tors. theta energy: -41.245 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 353 Temperature: 1.350000 Total energy: -543.076652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.076652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.076652 (E_RNA) where: Base-Base interactions energy: -389.795 where: short stacking energy: -141.707 Base-Backbone interact. energy: 2.431 local terms energy: -155.712979 where: bonds (distance) C4'-P energy: -39.467 bonds (distance) P-C4' energy: -13.660 flat angles C4'-P-C4' energy: -33.675 flat angles P-C4'-P energy: -28.103 tors. eta vs tors. theta energy: -40.808 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 354 Temperature: 0.900000 Total energy: -560.363508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.363508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.363508 (E_RNA) where: Base-Base interactions energy: -403.426 where: short stacking energy: -147.784 Base-Backbone interact. energy: 1.398 local terms energy: -158.334644 where: bonds (distance) C4'-P energy: -39.405 bonds (distance) P-C4' energy: -14.709 flat angles C4'-P-C4' energy: -35.602 flat angles P-C4'-P energy: -27.070 tors. eta vs tors. theta energy: -41.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 354 Temperature: 0.950000 Total energy: -556.099425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.099425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.099425 (E_RNA) where: Base-Base interactions energy: -392.307 where: short stacking energy: -153.884 Base-Backbone interact. energy: 0.742 local terms energy: -164.534108 where: bonds (distance) C4'-P energy: -38.730 bonds (distance) P-C4' energy: -15.647 flat angles C4'-P-C4' energy: -35.815 flat angles P-C4'-P energy: -28.422 tors. eta vs tors. theta energy: -45.921 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 354 Temperature: 1.000000 Total energy: -559.633698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.633698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.633698 (E_RNA) where: Base-Base interactions energy: -397.190 where: short stacking energy: -154.343 Base-Backbone interact. energy: -0.712 local terms energy: -161.732210 where: bonds (distance) C4'-P energy: -39.111 bonds (distance) P-C4' energy: -14.967 flat angles C4'-P-C4' energy: -35.185 flat angles P-C4'-P energy: -28.870 tors. eta vs tors. theta energy: -43.600 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 354 Temperature: 1.050000 Total energy: -557.393283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.393283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.393283 (E_RNA) where: Base-Base interactions energy: -398.752 where: short stacking energy: -153.320 Base-Backbone interact. energy: 1.446 local terms energy: -160.087291 where: bonds (distance) C4'-P energy: -39.669 bonds (distance) P-C4' energy: -14.952 flat angles C4'-P-C4' energy: -34.652 flat angles P-C4'-P energy: -28.163 tors. eta vs tors. theta energy: -42.652 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 354 Temperature: 1.100000 Total energy: -556.378644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.378644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.378644 (E_RNA) where: Base-Base interactions energy: -397.435 where: short stacking energy: -153.196 Base-Backbone interact. energy: 0.586 local terms energy: -159.530385 where: bonds (distance) C4'-P energy: -39.483 bonds (distance) P-C4' energy: -15.399 flat angles C4'-P-C4' energy: -34.706 flat angles P-C4'-P energy: -28.205 tors. eta vs tors. theta energy: -41.736 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 354 Temperature: 1.150000 Total energy: -555.571597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.571597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.571597 (E_RNA) where: Base-Base interactions energy: -395.569 where: short stacking energy: -149.633 Base-Backbone interact. energy: 1.092 local terms energy: -161.095307 where: bonds (distance) C4'-P energy: -39.405 bonds (distance) P-C4' energy: -14.283 flat angles C4'-P-C4' energy: -35.940 flat angles P-C4'-P energy: -28.459 tors. eta vs tors. theta energy: -43.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 354 Temperature: 1.200000 Total energy: -556.829419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.829419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.829419 (E_RNA) where: Base-Base interactions energy: -397.504 where: short stacking energy: -146.313 Base-Backbone interact. energy: 0.900 local terms energy: -160.226019 where: bonds (distance) C4'-P energy: -38.907 bonds (distance) P-C4' energy: -14.734 flat angles C4'-P-C4' energy: -35.645 flat angles P-C4'-P energy: -28.887 tors. eta vs tors. theta energy: -42.053 Dist. restrs. and SS energy: 0.000 (S_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: 354 Temperature: 1.250000 Total energy: -549.129050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.129050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.129050 (E_RNA) where: Base-Base interactions energy: -388.425 where: short stacking energy: -152.950 Base-Backbone interact. energy: 1.456 local terms energy: -162.160038 where: bonds (distance) C4'-P energy: -38.995 bonds (distance) P-C4' energy: -14.047 flat angles C4'-P-C4' energy: -35.744 flat angles P-C4'-P energy: -29.168 tors. eta vs tors. theta energy: -44.206 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 354 Temperature: 1.300000 Total energy: -548.466469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.466469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.466469 (E_RNA) where: Base-Base interactions energy: -390.950 where: short stacking energy: -149.864 Base-Backbone interact. energy: 1.171 local terms energy: -158.686988 where: bonds (distance) C4'-P energy: -38.506 bonds (distance) P-C4' energy: -15.166 flat angles C4'-P-C4' energy: -33.759 flat angles P-C4'-P energy: -28.793 tors. eta vs tors. theta energy: -42.463 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 354 Temperature: 1.350000 Total energy: -544.602490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.602490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.602490 (E_RNA) where: Base-Base interactions energy: -384.041 where: short stacking energy: -147.832 Base-Backbone interact. energy: 1.385 local terms energy: -161.946664 where: bonds (distance) C4'-P energy: -39.769 bonds (distance) P-C4' energy: -14.737 flat angles C4'-P-C4' energy: -35.581 flat angles P-C4'-P energy: -29.217 tors. eta vs tors. theta energy: -42.642 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 355 Temperature: 0.900000 Total energy: -550.820328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.820328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.820328 (E_RNA) where: Base-Base interactions energy: -394.644 where: short stacking energy: -150.979 Base-Backbone interact. energy: 1.415 local terms energy: -157.591620 where: bonds (distance) C4'-P energy: -39.992 bonds (distance) P-C4' energy: -14.218 flat angles C4'-P-C4' energy: -33.901 flat angles P-C4'-P energy: -28.613 tors. eta vs tors. theta energy: -40.867 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 355 Temperature: 0.950000 Total energy: -562.973778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.973778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.973778 (E_RNA) where: Base-Base interactions energy: -401.531 where: short stacking energy: -156.022 Base-Backbone interact. energy: 0.809 local terms energy: -162.251066 where: bonds (distance) C4'-P energy: -37.637 bonds (distance) P-C4' energy: -14.902 flat angles C4'-P-C4' energy: -36.338 flat angles P-C4'-P energy: -29.583 tors. eta vs tors. theta energy: -43.791 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 355 Temperature: 1.000000 Total energy: -551.343131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.343131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.343131 (E_RNA) where: Base-Base interactions energy: -389.459 where: short stacking energy: -150.482 Base-Backbone interact. energy: 0.889 local terms energy: -162.773799 where: bonds (distance) C4'-P energy: -39.263 bonds (distance) P-C4' energy: -14.970 flat angles C4'-P-C4' energy: -35.071 flat angles P-C4'-P energy: -27.829 tors. eta vs tors. theta energy: -45.641 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 355 Temperature: 1.050000 Total energy: -556.224148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.224148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.224148 (E_RNA) where: Base-Base interactions energy: -394.221 where: short stacking energy: -153.063 Base-Backbone interact. energy: 1.443 local terms energy: -163.445744 where: bonds (distance) C4'-P energy: -39.984 bonds (distance) P-C4' energy: -15.156 flat angles C4'-P-C4' energy: -35.038 flat angles P-C4'-P energy: -30.051 tors. eta vs tors. theta energy: -43.217 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 355 Temperature: 1.100000 Total energy: -551.181533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.181533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.181533 (E_RNA) where: Base-Base interactions energy: -392.945 where: short stacking energy: -151.783 Base-Backbone interact. energy: -0.136 local terms energy: -158.101152 where: bonds (distance) C4'-P energy: -38.039 bonds (distance) P-C4' energy: -13.560 flat angles C4'-P-C4' energy: -35.238 flat angles P-C4'-P energy: -28.690 tors. eta vs tors. theta energy: -42.574 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 355 Temperature: 1.150000 Total energy: -552.358952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.358952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.358952 (E_RNA) where: Base-Base interactions energy: -393.376 where: short stacking energy: -154.581 Base-Backbone interact. energy: 1.669 local terms energy: -160.651456 where: bonds (distance) C4'-P energy: -38.386 bonds (distance) P-C4' energy: -15.399 flat angles C4'-P-C4' energy: -33.858 flat angles P-C4'-P energy: -29.065 tors. eta vs tors. theta energy: -43.943 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 355 Temperature: 1.200000 Total energy: -555.115581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.115581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.115581 (E_RNA) where: Base-Base interactions energy: -392.354 where: short stacking energy: -155.545 Base-Backbone interact. energy: 1.541 local terms energy: -164.302809 where: bonds (distance) C4'-P energy: -39.405 bonds (distance) P-C4' energy: -15.392 flat angles C4'-P-C4' energy: -35.208 flat angles P-C4'-P energy: -29.138 tors. eta vs tors. theta energy: -45.159 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 355 Temperature: 1.250000 Total energy: -538.011113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.011113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.011113 (E_RNA) where: Base-Base interactions energy: -382.917 where: short stacking energy: -145.994 Base-Backbone interact. energy: 1.257 local terms energy: -156.351317 where: bonds (distance) C4'-P energy: -38.018 bonds (distance) P-C4' energy: -15.417 flat angles C4'-P-C4' energy: -34.141 flat angles P-C4'-P energy: -27.699 tors. eta vs tors. theta energy: -41.076 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 355 Temperature: 1.300000 Total energy: -544.649278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.649278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.649278 (E_RNA) where: Base-Base interactions energy: -387.625 where: short stacking energy: -151.506 Base-Backbone interact. energy: 1.420 local terms energy: -158.444015 where: bonds (distance) C4'-P energy: -39.636 bonds (distance) P-C4' energy: -14.899 flat angles C4'-P-C4' energy: -35.032 flat angles P-C4'-P energy: -26.722 tors. eta vs tors. theta energy: -42.155 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 355 Temperature: 1.350000 Total energy: -546.679420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.679420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.679420 (E_RNA) where: Base-Base interactions energy: -386.522 where: short stacking energy: -151.314 Base-Backbone interact. energy: 1.456 local terms energy: -161.613379 where: bonds (distance) C4'-P energy: -38.684 bonds (distance) P-C4' energy: -14.110 flat angles C4'-P-C4' energy: -34.329 flat angles P-C4'-P energy: -28.644 tors. eta vs tors. theta energy: -45.846 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 356 Temperature: 0.900000 Total energy: -557.400152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.400152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.400152 (E_RNA) where: Base-Base interactions energy: -401.084 where: short stacking energy: -155.704 Base-Backbone interact. energy: 1.421 local terms energy: -157.737783 where: bonds (distance) C4'-P energy: -39.806 bonds (distance) P-C4' energy: -14.871 flat angles C4'-P-C4' energy: -34.845 flat angles P-C4'-P energy: -27.134 tors. eta vs tors. theta energy: -41.082 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 356 Temperature: 0.950000 Total energy: -553.948689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.948689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.948689 (E_RNA) where: Base-Base interactions energy: -395.308 where: short stacking energy: -152.646 Base-Backbone interact. energy: 1.431 local terms energy: -160.071895 where: bonds (distance) C4'-P energy: -37.479 bonds (distance) P-C4' energy: -15.657 flat angles C4'-P-C4' energy: -36.393 flat angles P-C4'-P energy: -29.602 tors. eta vs tors. theta energy: -40.941 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 356 Temperature: 1.000000 Total energy: -545.895856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.895856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.895856 (E_RNA) where: Base-Base interactions energy: -392.971 where: short stacking energy: -142.458 Base-Backbone interact. energy: 0.988 local terms energy: -153.913019 where: bonds (distance) C4'-P energy: -38.672 bonds (distance) P-C4' energy: -10.788 flat angles C4'-P-C4' energy: -35.164 flat angles P-C4'-P energy: -27.520 tors. eta vs tors. theta energy: -41.770 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 356 Temperature: 1.050000 Total energy: -549.682448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.682448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.682448 (E_RNA) where: Base-Base interactions energy: -393.703 where: short stacking energy: -153.018 Base-Backbone interact. energy: 0.997 local terms energy: -156.976183 where: bonds (distance) C4'-P energy: -37.753 bonds (distance) P-C4' energy: -14.694 flat angles C4'-P-C4' energy: -34.158 flat angles P-C4'-P energy: -26.722 tors. eta vs tors. theta energy: -43.649 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 356 Temperature: 1.100000 Total energy: -557.924938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.924938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.924938 (E_RNA) where: Base-Base interactions energy: -396.862 where: short stacking energy: -152.526 Base-Backbone interact. energy: 1.069 local terms energy: -162.132706 where: bonds (distance) C4'-P energy: -39.885 bonds (distance) P-C4' energy: -14.346 flat angles C4'-P-C4' energy: -36.603 flat angles P-C4'-P energy: -28.103 tors. eta vs tors. theta energy: -43.196 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 356 Temperature: 1.150000 Total energy: -546.020672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.020672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.020672 (E_RNA) where: Base-Base interactions energy: -392.101 where: short stacking energy: -145.899 Base-Backbone interact. energy: 1.239 local terms energy: -155.158271 where: bonds (distance) C4'-P energy: -37.562 bonds (distance) P-C4' energy: -14.458 flat angles C4'-P-C4' energy: -35.198 flat angles P-C4'-P energy: -26.864 tors. eta vs tors. theta energy: -41.076 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 356 Temperature: 1.200000 Total energy: -548.064563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.064563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.064563 (E_RNA) where: Base-Base interactions energy: -388.348 where: short stacking energy: -150.507 Base-Backbone interact. energy: 1.424 local terms energy: -161.140525 where: bonds (distance) C4'-P energy: -38.345 bonds (distance) P-C4' energy: -15.160 flat angles C4'-P-C4' energy: -35.367 flat angles P-C4'-P energy: -29.280 tors. eta vs tors. theta energy: -42.990 Dist. restrs. and SS energy: 0.000 (S_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: 356 Temperature: 1.250000 Total energy: -552.969022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.969022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.969022 (E_RNA) where: Base-Base interactions energy: -390.284 where: short stacking energy: -148.323 Base-Backbone interact. energy: 0.597 local terms energy: -163.282139 where: bonds (distance) C4'-P energy: -38.863 bonds (distance) P-C4' energy: -15.647 flat angles C4'-P-C4' energy: -35.912 flat angles P-C4'-P energy: -27.379 tors. eta vs tors. theta energy: -45.482 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 356 Temperature: 1.300000 Total energy: -542.421112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.421112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.421112 (E_RNA) where: Base-Base interactions energy: -387.358 where: short stacking energy: -146.819 Base-Backbone interact. energy: 1.450 local terms energy: -156.513664 where: bonds (distance) C4'-P energy: -38.979 bonds (distance) P-C4' energy: -15.650 flat angles C4'-P-C4' energy: -32.933 flat angles P-C4'-P energy: -26.340 tors. eta vs tors. theta energy: -42.611 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 356 Temperature: 1.350000 Total energy: -544.133635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.133635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.133635 (E_RNA) where: Base-Base interactions energy: -387.737 where: short stacking energy: -146.127 Base-Backbone interact. energy: 1.063 local terms energy: -157.458990 where: bonds (distance) C4'-P energy: -38.775 bonds (distance) P-C4' energy: -14.240 flat angles C4'-P-C4' energy: -35.215 flat angles P-C4'-P energy: -27.109 tors. eta vs tors. theta energy: -42.120 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 357 Temperature: 0.900000 Total energy: -561.656754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.656754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.656754 (E_RNA) where: Base-Base interactions energy: -400.020 where: short stacking energy: -156.270 Base-Backbone interact. energy: 1.001 local terms energy: -162.637679 where: bonds (distance) C4'-P energy: -39.023 bonds (distance) P-C4' energy: -13.370 flat angles C4'-P-C4' energy: -37.065 flat angles P-C4'-P energy: -29.656 tors. eta vs tors. theta energy: -43.523 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 357 Temperature: 0.950000 Total energy: -558.369326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.369326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.369326 (E_RNA) where: Base-Base interactions energy: -396.833 where: short stacking energy: -156.851 Base-Backbone interact. energy: 0.362 local terms energy: -161.898127 where: bonds (distance) C4'-P energy: -39.591 bonds (distance) P-C4' energy: -12.188 flat angles C4'-P-C4' energy: -33.777 flat angles P-C4'-P energy: -29.737 tors. eta vs tors. theta energy: -46.605 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 357 Temperature: 1.000000 Total energy: -556.598045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.598045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.598045 (E_RNA) where: Base-Base interactions energy: -395.592 where: short stacking energy: -153.921 Base-Backbone interact. energy: 1.321 local terms energy: -162.327107 where: bonds (distance) C4'-P energy: -39.173 bonds (distance) P-C4' energy: -15.403 flat angles C4'-P-C4' energy: -36.221 flat angles P-C4'-P energy: -29.064 tors. eta vs tors. theta energy: -42.466 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 357 Temperature: 1.050000 Total energy: -557.632398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.632398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.632398 (E_RNA) where: Base-Base interactions energy: -399.309 where: short stacking energy: -155.597 Base-Backbone interact. energy: 1.450 local terms energy: -159.774007 where: bonds (distance) C4'-P energy: -39.707 bonds (distance) P-C4' energy: -13.589 flat angles C4'-P-C4' energy: -34.959 flat angles P-C4'-P energy: -28.104 tors. eta vs tors. theta energy: -43.415 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 357 Temperature: 1.100000 Total energy: -549.934480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.934480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.934480 (E_RNA) where: Base-Base interactions energy: -389.720 where: short stacking energy: -150.896 Base-Backbone interact. energy: 1.203 local terms energy: -161.416580 where: bonds (distance) C4'-P energy: -39.645 bonds (distance) P-C4' energy: -15.396 flat angles C4'-P-C4' energy: -35.719 flat angles P-C4'-P energy: -27.851 tors. eta vs tors. theta energy: -42.807 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 357 Temperature: 1.150000 Total energy: -540.384640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.384640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.384640 (E_RNA) where: Base-Base interactions energy: -388.737 where: short stacking energy: -147.225 Base-Backbone interact. energy: 1.423 local terms energy: -153.070189 where: bonds (distance) C4'-P energy: -38.837 bonds (distance) P-C4' energy: -14.384 flat angles C4'-P-C4' energy: -34.489 flat angles P-C4'-P energy: -23.883 tors. eta vs tors. theta energy: -41.477 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 357 Temperature: 1.200000 Total energy: -549.906472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.906472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.906472 (E_RNA) where: Base-Base interactions energy: -393.692 where: short stacking energy: -154.451 Base-Backbone interact. energy: 1.457 local terms energy: -157.671345 where: bonds (distance) C4'-P energy: -38.510 bonds (distance) P-C4' energy: -12.690 flat angles C4'-P-C4' energy: -35.805 flat angles P-C4'-P energy: -26.106 tors. eta vs tors. theta energy: -44.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 357 Temperature: 1.250000 Total energy: -555.785821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.785821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.785821 (E_RNA) where: Base-Base interactions energy: -402.233 where: short stacking energy: -146.942 Base-Backbone interact. energy: 1.327 local terms energy: -154.879842 where: bonds (distance) C4'-P energy: -39.645 bonds (distance) P-C4' energy: -13.684 flat angles C4'-P-C4' energy: -33.875 flat angles P-C4'-P energy: -27.971 tors. eta vs tors. theta energy: -39.705 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 357 Temperature: 1.300000 Total energy: -543.353250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.353250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.353250 (E_RNA) where: Base-Base interactions energy: -386.163 where: short stacking energy: -145.502 Base-Backbone interact. energy: 1.439 local terms energy: -158.629136 where: bonds (distance) C4'-P energy: -39.645 bonds (distance) P-C4' energy: -15.160 flat angles C4'-P-C4' energy: -33.593 flat angles P-C4'-P energy: -29.062 tors. eta vs tors. theta energy: -41.169 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 357 Temperature: 1.350000 Total energy: -537.943070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.943070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.943070 (E_RNA) where: Base-Base interactions energy: -385.639 where: short stacking energy: -143.628 Base-Backbone interact. energy: 1.376 local terms energy: -153.680562 where: bonds (distance) C4'-P energy: -38.250 bonds (distance) P-C4' energy: -13.430 flat angles C4'-P-C4' energy: -34.662 flat angles P-C4'-P energy: -26.334 tors. eta vs tors. theta energy: -41.005 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 358 Temperature: 0.900000 Total energy: -558.239462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.239462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.239462 (E_RNA) where: Base-Base interactions energy: -401.995 where: short stacking energy: -152.718 Base-Backbone interact. energy: 1.356 local terms energy: -157.600250 where: bonds (distance) C4'-P energy: -38.953 bonds (distance) P-C4' energy: -15.653 flat angles C4'-P-C4' energy: -35.637 flat angles P-C4'-P energy: -25.193 tors. eta vs tors. theta energy: -42.163 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 358 Temperature: 0.950000 Total energy: -560.026094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.026094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.026094 (E_RNA) where: Base-Base interactions energy: -400.766 where: short stacking energy: -155.190 Base-Backbone interact. energy: 1.540 local terms energy: -160.800746 where: bonds (distance) C4'-P energy: -38.394 bonds (distance) P-C4' energy: -13.793 flat angles C4'-P-C4' energy: -36.006 flat angles P-C4'-P energy: -29.414 tors. eta vs tors. theta energy: -43.195 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 358 Temperature: 1.000000 Total energy: -559.386225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.386225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.386225 (E_RNA) where: Base-Base interactions energy: -400.056 where: short stacking energy: -153.938 Base-Backbone interact. energy: 1.444 local terms energy: -160.773959 where: bonds (distance) C4'-P energy: -39.699 bonds (distance) P-C4' energy: -14.476 flat angles C4'-P-C4' energy: -35.159 flat angles P-C4'-P energy: -28.576 tors. eta vs tors. theta energy: -42.864 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 358 Temperature: 1.050000 Total energy: -553.477639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.477639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.477639 (E_RNA) where: Base-Base interactions energy: -393.011 where: short stacking energy: -150.227 Base-Backbone interact. energy: 1.422 local terms energy: -161.888496 where: bonds (distance) C4'-P energy: -38.614 bonds (distance) P-C4' energy: -15.188 flat angles C4'-P-C4' energy: -35.917 flat angles P-C4'-P energy: -28.652 tors. eta vs tors. theta energy: -43.518 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 358 Temperature: 1.100000 Total energy: -547.723075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.723075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.723075 (E_RNA) where: Base-Base interactions energy: -392.270 where: short stacking energy: -148.950 Base-Backbone interact. energy: 1.426 local terms energy: -156.879589 where: bonds (distance) C4'-P energy: -39.139 bonds (distance) P-C4' energy: -15.156 flat angles C4'-P-C4' energy: -36.445 flat angles P-C4'-P energy: -28.804 tors. eta vs tors. theta energy: -37.335 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 358 Temperature: 1.150000 Total energy: -547.779703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.779703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.779703 (E_RNA) where: Base-Base interactions energy: -389.317 where: short stacking energy: -151.518 Base-Backbone interact. energy: 1.456 local terms energy: -159.919591 where: bonds (distance) C4'-P energy: -40.009 bonds (distance) P-C4' energy: -14.083 flat angles C4'-P-C4' energy: -35.658 flat angles P-C4'-P energy: -28.023 tors. eta vs tors. theta energy: -42.146 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 358 Temperature: 1.200000 Total energy: -555.575323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.575323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.575323 (E_RNA) where: Base-Base interactions energy: -401.750 where: short stacking energy: -148.644 Base-Backbone interact. energy: 1.416 local terms energy: -155.241632 where: bonds (distance) C4'-P energy: -38.374 bonds (distance) P-C4' energy: -12.595 flat angles C4'-P-C4' energy: -34.601 flat angles P-C4'-P energy: -27.582 tors. eta vs tors. theta energy: -42.090 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 358 Temperature: 1.250000 Total energy: -551.216528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.216528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.216528 (E_RNA) where: Base-Base interactions energy: -392.292 where: short stacking energy: -147.196 Base-Backbone interact. energy: 1.448 local terms energy: -160.371719 where: bonds (distance) C4'-P energy: -39.147 bonds (distance) P-C4' energy: -14.476 flat angles C4'-P-C4' energy: -35.763 flat angles P-C4'-P energy: -27.796 tors. eta vs tors. theta energy: -43.189 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 358 Temperature: 1.300000 Total energy: -542.100696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.100696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.100696 (E_RNA) where: Base-Base interactions energy: -389.056 where: short stacking energy: -149.436 Base-Backbone interact. energy: 0.422 local terms energy: -153.466420 where: bonds (distance) C4'-P energy: -38.544 bonds (distance) P-C4' energy: -13.405 flat angles C4'-P-C4' energy: -33.158 flat angles P-C4'-P energy: -26.179 tors. eta vs tors. theta energy: -42.180 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 358 Temperature: 1.350000 Total energy: -538.978922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.978922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.978922 (E_RNA) where: Base-Base interactions energy: -387.766 where: short stacking energy: -150.923 Base-Backbone interact. energy: 1.457 local terms energy: -152.669499 where: bonds (distance) C4'-P energy: -39.049 bonds (distance) P-C4' energy: -13.856 flat angles C4'-P-C4' energy: -33.754 flat angles P-C4'-P energy: -22.338 tors. eta vs tors. theta energy: -43.673 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 359 Temperature: 0.900000 Total energy: -551.755201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.755201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.755201 (E_RNA) where: Base-Base interactions energy: -395.026 where: short stacking energy: -151.005 Base-Backbone interact. energy: 1.443 local terms energy: -158.171776 where: bonds (distance) C4'-P energy: -37.745 bonds (distance) P-C4' energy: -13.853 flat angles C4'-P-C4' energy: -34.443 flat angles P-C4'-P energy: -29.825 tors. eta vs tors. theta energy: -42.306 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 359 Temperature: 0.950000 Total energy: -556.473829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.473829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.473829 (E_RNA) where: Base-Base interactions energy: -393.808 where: short stacking energy: -156.806 Base-Backbone interact. energy: 1.449 local terms energy: -164.115147 where: bonds (distance) C4'-P energy: -39.023 bonds (distance) P-C4' energy: -14.357 flat angles C4'-P-C4' energy: -36.150 flat angles P-C4'-P energy: -27.576 tors. eta vs tors. theta energy: -47.009 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 359 Temperature: 1.000000 Total energy: -553.215679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.215679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.215679 (E_RNA) where: Base-Base interactions energy: -397.439 where: short stacking energy: -153.538 Base-Backbone interact. energy: 1.898 local terms energy: -157.675285 where: bonds (distance) C4'-P energy: -38.258 bonds (distance) P-C4' energy: -15.653 flat angles C4'-P-C4' energy: -35.693 flat angles P-C4'-P energy: -27.609 tors. eta vs tors. theta energy: -40.462 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 359 Temperature: 1.050000 Total energy: -542.118077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.118077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.118077 (E_RNA) where: Base-Base interactions energy: -385.629 where: short stacking energy: -149.932 Base-Backbone interact. energy: 1.845 local terms energy: -158.334125 where: bonds (distance) C4'-P energy: -38.374 bonds (distance) P-C4' energy: -15.647 flat angles C4'-P-C4' energy: -34.723 flat angles P-C4'-P energy: -29.069 tors. eta vs tors. theta energy: -40.521 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 359 Temperature: 1.100000 Total energy: -551.533369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.533369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.533369 (E_RNA) where: Base-Base interactions energy: -394.751 where: short stacking energy: -154.181 Base-Backbone interact. energy: 0.396 local terms energy: -157.177946 where: bonds (distance) C4'-P energy: -36.867 bonds (distance) P-C4' energy: -14.215 flat angles C4'-P-C4' energy: -32.412 flat angles P-C4'-P energy: -27.682 tors. eta vs tors. theta energy: -46.002 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 359 Temperature: 1.150000 Total energy: -551.552315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.552315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.552315 (E_RNA) where: Base-Base interactions energy: -392.814 where: short stacking energy: -151.190 Base-Backbone interact. energy: 1.437 local terms energy: -160.175813 where: bonds (distance) C4'-P energy: -39.992 bonds (distance) P-C4' energy: -15.188 flat angles C4'-P-C4' energy: -33.716 flat angles P-C4'-P energy: -27.799 tors. eta vs tors. theta energy: -43.481 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 359 Temperature: 1.200000 Total energy: -537.277077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.277077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.277077 (E_RNA) where: Base-Base interactions energy: -382.595 where: short stacking energy: -144.160 Base-Backbone interact. energy: 1.340 local terms energy: -156.021744 where: bonds (distance) C4'-P energy: -38.721 bonds (distance) P-C4' energy: -15.650 flat angles C4'-P-C4' energy: -34.050 flat angles P-C4'-P energy: -29.191 tors. eta vs tors. theta energy: -38.410 Dist. restrs. and SS energy: 0.000 (S_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: 359 Temperature: 1.250000 Total energy: -547.489181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.489181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.489181 (E_RNA) where: Base-Base interactions energy: -384.369 where: short stacking energy: -149.003 Base-Backbone interact. energy: 1.136 local terms energy: -164.256436 where: bonds (distance) C4'-P energy: -38.614 bonds (distance) P-C4' energy: -14.734 flat angles C4'-P-C4' energy: -36.215 flat angles P-C4'-P energy: -29.329 tors. eta vs tors. theta energy: -45.365 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 359 Temperature: 1.300000 Total energy: -544.411675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.411675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.411675 (E_RNA) where: Base-Base interactions energy: -386.975 where: short stacking energy: -150.755 Base-Backbone interact. energy: 1.952 local terms energy: -159.388930 where: bonds (distance) C4'-P energy: -38.055 bonds (distance) P-C4' energy: -15.184 flat angles C4'-P-C4' energy: -36.455 flat angles P-C4'-P energy: -29.269 tors. eta vs tors. theta energy: -40.426 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 359 Temperature: 1.350000 Total energy: -547.305109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.305109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.305109 (E_RNA) where: Base-Base interactions energy: -387.919 where: short stacking energy: -148.083 Base-Backbone interact. energy: 2.552 local terms energy: -161.938405 where: bonds (distance) C4'-P energy: -38.328 bonds (distance) P-C4' energy: -14.902 flat angles C4'-P-C4' energy: -35.772 flat angles P-C4'-P energy: -27.828 tors. eta vs tors. theta energy: -45.108 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 360 Temperature: 0.900000 Total energy: -560.210075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.210075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.210075 (E_RNA) where: Base-Base interactions energy: -397.920 where: short stacking energy: -159.340 Base-Backbone interact. energy: 1.391 local terms energy: -163.681008 where: bonds (distance) C4'-P energy: -38.854 bonds (distance) P-C4' energy: -15.403 flat angles C4'-P-C4' energy: -35.015 flat angles P-C4'-P energy: -28.446 tors. eta vs tors. theta energy: -45.963 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 360 Temperature: 0.950000 Total energy: -558.892600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.892600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.892600 (E_RNA) where: Base-Base interactions energy: -398.102 where: short stacking energy: -158.221 Base-Backbone interact. energy: 0.573 local terms energy: -161.363468 where: bonds (distance) C4'-P energy: -37.915 bonds (distance) P-C4' energy: -14.381 flat angles C4'-P-C4' energy: -34.772 flat angles P-C4'-P energy: -29.054 tors. eta vs tors. theta energy: -45.242 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 360 Temperature: 1.000000 Total energy: -552.787921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.787921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.787921 (E_RNA) where: Base-Base interactions energy: -395.277 where: short stacking energy: -150.679 Base-Backbone interact. energy: 1.452 local terms energy: -158.963417 where: bonds (distance) C4'-P energy: -39.147 bonds (distance) P-C4' energy: -14.480 flat angles C4'-P-C4' energy: -35.246 flat angles P-C4'-P energy: -27.883 tors. eta vs tors. theta energy: -42.208 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 360 Temperature: 1.050000 Total energy: -555.528043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.528043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.528043 (E_RNA) where: Base-Base interactions energy: -392.595 where: short stacking energy: -156.794 Base-Backbone interact. energy: 1.223 local terms energy: -164.155660 where: bonds (distance) C4'-P energy: -39.467 bonds (distance) P-C4' energy: -14.501 flat angles C4'-P-C4' energy: -35.646 flat angles P-C4'-P energy: -29.065 tors. eta vs tors. theta energy: -45.477 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 360 Temperature: 1.100000 Total energy: -550.590273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.590273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.590273 (E_RNA) where: Base-Base interactions energy: -394.891 where: short stacking energy: -147.082 Base-Backbone interact. energy: 1.436 local terms energy: -157.135549 where: bonds (distance) C4'-P energy: -37.889 bonds (distance) P-C4' energy: -14.218 flat angles C4'-P-C4' energy: -35.873 flat angles P-C4'-P energy: -26.614 tors. eta vs tors. theta energy: -42.541 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 360 Temperature: 1.150000 Total energy: -554.471880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.471880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.471880 (E_RNA) where: Base-Base interactions energy: -397.330 where: short stacking energy: -154.882 Base-Backbone interact. energy: 1.455 local terms energy: -158.597695 where: bonds (distance) C4'-P energy: -37.645 bonds (distance) P-C4' energy: -14.613 flat angles C4'-P-C4' energy: -34.827 flat angles P-C4'-P energy: -28.510 tors. eta vs tors. theta energy: -43.002 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 360 Temperature: 1.200000 Total energy: -551.547792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.547792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.547792 (E_RNA) where: Base-Base interactions energy: -393.107 where: short stacking energy: -150.444 Base-Backbone interact. energy: 0.160 local terms energy: -158.601074 where: bonds (distance) C4'-P energy: -39.475 bonds (distance) P-C4' energy: -13.620 flat angles C4'-P-C4' energy: -35.364 flat angles P-C4'-P energy: -28.709 tors. eta vs tors. theta energy: -41.433 Dist. restrs. and SS energy: 0.000 (S_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: 360 Temperature: 1.250000 Total energy: -545.179689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.179689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.179689 (E_RNA) where: Base-Base interactions energy: -392.705 where: short stacking energy: -149.775 Base-Backbone interact. energy: 1.447 local terms energy: -153.921146 where: bonds (distance) C4'-P energy: -37.443 bonds (distance) P-C4' energy: -14.709 flat angles C4'-P-C4' energy: -35.264 flat angles P-C4'-P energy: -23.882 tors. eta vs tors. theta energy: -42.623 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 360 Temperature: 1.300000 Total energy: -543.675637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.675637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.675637 (E_RNA) where: Base-Base interactions energy: -385.368 where: short stacking energy: -149.347 Base-Backbone interact. energy: 1.450 local terms energy: -159.757403 where: bonds (distance) C4'-P energy: -35.923 bonds (distance) P-C4' energy: -15.417 flat angles C4'-P-C4' energy: -36.098 flat angles P-C4'-P energy: -28.201 tors. eta vs tors. theta energy: -44.119 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 360 Temperature: 1.350000 Total energy: -549.509294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.509294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.509294 (E_RNA) where: Base-Base interactions energy: -393.617 where: short stacking energy: -149.751 Base-Backbone interact. energy: 1.188 local terms energy: -157.080227 where: bonds (distance) C4'-P energy: -38.217 bonds (distance) P-C4' energy: -14.504 flat angles C4'-P-C4' energy: -33.741 flat angles P-C4'-P energy: -28.890 tors. eta vs tors. theta energy: -41.728 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 361 Temperature: 0.900000 Total energy: -553.763703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.763703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.763703 (E_RNA) where: Base-Base interactions energy: -393.387 where: short stacking energy: -153.857 Base-Backbone interact. energy: 1.381 local terms energy: -161.758171 where: bonds (distance) C4'-P energy: -39.785 bonds (distance) P-C4' energy: -14.874 flat angles C4'-P-C4' energy: -36.467 flat angles P-C4'-P energy: -27.470 tors. eta vs tors. theta energy: -43.162 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 361 Temperature: 0.950000 Total energy: -559.547743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.547743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.547743 (E_RNA) where: Base-Base interactions energy: -398.740 where: short stacking energy: -155.037 Base-Backbone interact. energy: 1.055 local terms energy: -161.862817 where: bonds (distance) C4'-P energy: -39.992 bonds (distance) P-C4' energy: -15.421 flat angles C4'-P-C4' energy: -35.028 flat angles P-C4'-P energy: -28.933 tors. eta vs tors. theta energy: -42.490 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 361 Temperature: 1.000000 Total energy: -549.642607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.642607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.642607 (E_RNA) where: Base-Base interactions energy: -390.510 where: short stacking energy: -153.899 Base-Backbone interact. energy: 2.577 local terms energy: -161.709733 where: bonds (distance) C4'-P energy: -38.286 bonds (distance) P-C4' energy: -14.709 flat angles C4'-P-C4' energy: -35.701 flat angles P-C4'-P energy: -29.124 tors. eta vs tors. theta energy: -43.890 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 361 Temperature: 1.050000 Total energy: -552.700789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.700789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.700789 (E_RNA) where: Base-Base interactions energy: -393.505 where: short stacking energy: -150.843 Base-Backbone interact. energy: 1.384 local terms energy: -160.579604 where: bonds (distance) C4'-P energy: -37.442 bonds (distance) P-C4' energy: -15.396 flat angles C4'-P-C4' energy: -35.615 flat angles P-C4'-P energy: -28.425 tors. eta vs tors. theta energy: -43.701 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 361 Temperature: 1.100000 Total energy: -544.385791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.385791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.385791 (E_RNA) where: Base-Base interactions energy: -385.984 where: short stacking energy: -150.159 Base-Backbone interact. energy: 0.957 local terms energy: -159.358936 where: bonds (distance) C4'-P energy: -38.792 bonds (distance) P-C4' energy: -14.240 flat angles C4'-P-C4' energy: -35.916 flat angles P-C4'-P energy: -27.927 tors. eta vs tors. theta energy: -42.484 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 361 Temperature: 1.150000 Total energy: -546.955798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.955798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.955798 (E_RNA) where: Base-Base interactions energy: -390.402 where: short stacking energy: -151.837 Base-Backbone interact. energy: 1.453 local terms energy: -158.006295 where: bonds (distance) C4'-P energy: -39.636 bonds (distance) P-C4' energy: -14.476 flat angles C4'-P-C4' energy: -36.559 flat angles P-C4'-P energy: -26.261 tors. eta vs tors. theta energy: -41.074 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 361 Temperature: 1.200000 Total energy: -552.489325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.489325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.489325 (E_RNA) where: Base-Base interactions energy: -394.445 where: short stacking energy: -148.953 Base-Backbone interact. energy: 0.807 local terms energy: -158.850673 where: bonds (distance) C4'-P energy: -37.186 bonds (distance) P-C4' energy: -14.712 flat angles C4'-P-C4' energy: -35.013 flat angles P-C4'-P energy: -29.451 tors. eta vs tors. theta energy: -42.489 Dist. restrs. and SS energy: 0.000 (S_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: 361 Temperature: 1.250000 Total energy: -553.188358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.188358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.188358 (E_RNA) where: Base-Base interactions energy: -393.934 where: short stacking energy: -152.216 Base-Backbone interact. energy: 1.442 local terms energy: -160.696069 where: bonds (distance) C4'-P energy: -39.048 bonds (distance) P-C4' energy: -13.433 flat angles C4'-P-C4' energy: -36.024 flat angles P-C4'-P energy: -28.926 tors. eta vs tors. theta energy: -43.264 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 361 Temperature: 1.300000 Total energy: -542.582930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.582930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.582930 (E_RNA) where: Base-Base interactions energy: -387.431 where: short stacking energy: -139.334 Base-Backbone interact. energy: 1.393 local terms energy: -156.545326 where: bonds (distance) C4'-P energy: -38.544 bonds (distance) P-C4' energy: -14.734 flat angles C4'-P-C4' energy: -32.751 flat angles P-C4'-P energy: -28.156 tors. eta vs tors. theta energy: -42.362 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 361 Temperature: 1.350000 Total energy: -539.598008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.598008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.598008 (E_RNA) where: Base-Base interactions energy: -380.396 where: short stacking energy: -145.360 Base-Backbone interact. energy: 1.256 local terms energy: -160.458550 where: bonds (distance) C4'-P energy: -39.343 bonds (distance) P-C4' energy: -15.396 flat angles C4'-P-C4' energy: -36.362 flat angles P-C4'-P energy: -28.839 tors. eta vs tors. theta energy: -40.520 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 362 Temperature: 0.900000 Total energy: -558.804703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.804703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.804703 (E_RNA) where: Base-Base interactions energy: -398.556 where: short stacking energy: -154.406 Base-Backbone interact. energy: 1.454 local terms energy: -161.703238 where: bonds (distance) C4'-P energy: -38.586 bonds (distance) P-C4' energy: -15.417 flat angles C4'-P-C4' energy: -36.691 flat angles P-C4'-P energy: -28.039 tors. eta vs tors. theta energy: -42.971 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 362 Temperature: 0.950000 Total energy: -546.724887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.724887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.724887 (E_RNA) where: Base-Base interactions energy: -388.447 where: short stacking energy: -151.264 Base-Backbone interact. energy: 1.428 local terms energy: -159.706016 where: bonds (distance) C4'-P energy: -38.341 bonds (distance) P-C4' energy: -15.181 flat angles C4'-P-C4' energy: -35.777 flat angles P-C4'-P energy: -28.222 tors. eta vs tors. theta energy: -42.184 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 362 Temperature: 1.000000 Total energy: -557.316432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.316432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.316432 (E_RNA) where: Base-Base interactions energy: -395.234 where: short stacking energy: -154.676 Base-Backbone interact. energy: 0.029 local terms energy: -162.111606 where: bonds (distance) C4'-P energy: -37.930 bonds (distance) P-C4' energy: -15.184 flat angles C4'-P-C4' energy: -34.896 flat angles P-C4'-P energy: -26.876 tors. eta vs tors. theta energy: -47.225 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 362 Temperature: 1.050000 Total energy: -550.345952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.345952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.345952 (E_RNA) where: Base-Base interactions energy: -392.987 where: short stacking energy: -147.660 Base-Backbone interact. energy: 1.424 local terms energy: -158.783649 where: bonds (distance) C4'-P energy: -38.454 bonds (distance) P-C4' energy: -15.417 flat angles C4'-P-C4' energy: -35.970 flat angles P-C4'-P energy: -27.821 tors. eta vs tors. theta energy: -41.121 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 362 Temperature: 1.100000 Total energy: -550.757305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.757305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.757305 (E_RNA) where: Base-Base interactions energy: -394.223 where: short stacking energy: -154.501 Base-Backbone interact. energy: 1.455 local terms energy: -157.988738 where: bonds (distance) C4'-P energy: -39.351 bonds (distance) P-C4' energy: -13.331 flat angles C4'-P-C4' energy: -35.455 flat angles P-C4'-P energy: -25.134 tors. eta vs tors. theta energy: -44.718 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 362 Temperature: 1.150000 Total energy: -544.410905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.410905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.410905 (E_RNA) where: Base-Base interactions energy: -387.445 where: short stacking energy: -149.322 Base-Backbone interact. energy: 0.766 local terms energy: -157.731885 where: bonds (distance) C4'-P energy: -39.583 bonds (distance) P-C4' energy: -15.421 flat angles C4'-P-C4' energy: -34.373 flat angles P-C4'-P energy: -25.928 tors. eta vs tors. theta energy: -42.427 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 362 Temperature: 1.200000 Total energy: -551.704959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.704959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.704959 (E_RNA) where: Base-Base interactions energy: -389.128 where: short stacking energy: -154.482 Base-Backbone interact. energy: 1.455 local terms energy: -164.031368 where: bonds (distance) C4'-P energy: -39.984 bonds (distance) P-C4' energy: -14.967 flat angles C4'-P-C4' energy: -34.428 flat angles P-C4'-P energy: -29.583 tors. eta vs tors. theta energy: -45.070 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. 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: -536.548901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.548901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.548901 (E_RNA) where: Base-Base interactions energy: -384.239 where: short stacking energy: -147.669 Base-Backbone interact. energy: 1.444 local terms energy: -153.754099 where: bonds (distance) C4'-P energy: -39.777 bonds (distance) P-C4' energy: -14.970 flat angles C4'-P-C4' energy: -32.898 flat angles P-C4'-P energy: -24.790 tors. eta vs tors. theta energy: -41.318 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 362 Temperature: 1.300000 Total energy: -541.153054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.153054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.153054 (E_RNA) where: Base-Base interactions energy: -386.501 where: short stacking energy: -144.412 Base-Backbone interact. energy: 1.379 local terms energy: -156.031183 where: bonds (distance) C4'-P energy: -39.397 bonds (distance) P-C4' energy: -15.184 flat angles C4'-P-C4' energy: -35.223 flat angles P-C4'-P energy: -27.610 tors. eta vs tors. theta energy: -38.617 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 362 Temperature: 1.350000 Total energy: -546.174052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.174052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.174052 (E_RNA) where: Base-Base interactions energy: -391.147 where: short stacking energy: -146.750 Base-Backbone interact. energy: 1.454 local terms energy: -156.480631 where: bonds (distance) C4'-P energy: -35.728 bonds (distance) P-C4' energy: -15.650 flat angles C4'-P-C4' energy: -36.333 flat angles P-C4'-P energy: -27.497 tors. eta vs tors. theta energy: -41.273 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 363 Temperature: 0.900000 Total energy: -553.078715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.078715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.078715 (E_RNA) where: Base-Base interactions energy: -392.519 where: short stacking energy: -156.458 Base-Backbone interact. energy: 1.452 local terms energy: -162.011903 where: bonds (distance) C4'-P energy: -38.535 bonds (distance) P-C4' energy: -13.955 flat angles C4'-P-C4' energy: -35.322 flat angles P-C4'-P energy: -27.937 tors. eta vs tors. theta energy: -46.262 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 363 Temperature: 0.950000 Total energy: -557.168298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.168298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.168298 (E_RNA) where: Base-Base interactions energy: -394.808 where: short stacking energy: -156.256 Base-Backbone interact. energy: 1.449 local terms energy: -163.808534 where: bonds (distance) C4'-P energy: -39.885 bonds (distance) P-C4' energy: -14.927 flat angles C4'-P-C4' energy: -36.765 flat angles P-C4'-P energy: -27.266 tors. eta vs tors. theta energy: -44.966 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 363 Temperature: 1.000000 Total energy: -558.218142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.218142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.218142 (E_RNA) where: Base-Base interactions energy: -394.093 where: short stacking energy: -154.785 Base-Backbone interact. energy: 1.454 local terms energy: -165.579304 where: bonds (distance) C4'-P energy: -38.730 bonds (distance) P-C4' energy: -15.653 flat angles C4'-P-C4' energy: -36.361 flat angles P-C4'-P energy: -29.169 tors. eta vs tors. theta energy: -45.666 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 363 Temperature: 1.050000 Total energy: -555.652719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.652719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.652719 (E_RNA) where: Base-Base interactions energy: -398.796 where: short stacking energy: -148.055 Base-Backbone interact. energy: 1.344 local terms energy: -158.200041 where: bonds (distance) C4'-P energy: -39.219 bonds (distance) P-C4' energy: -15.653 flat angles C4'-P-C4' energy: -34.291 flat angles P-C4'-P energy: -27.324 tors. eta vs tors. theta energy: -41.713 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 363 Temperature: 1.100000 Total energy: -547.575706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.575706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.575706 (E_RNA) where: Base-Base interactions energy: -389.296 where: short stacking energy: -153.777 Base-Backbone interact. energy: 0.880 local terms energy: -159.159760 where: bonds (distance) C4'-P energy: -36.474 bonds (distance) P-C4' energy: -13.877 flat angles C4'-P-C4' energy: -36.199 flat angles P-C4'-P energy: -28.720 tors. eta vs tors. theta energy: -43.889 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 363 Temperature: 1.150000 Total energy: -545.038850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.038850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.038850 (E_RNA) where: Base-Base interactions energy: -390.573 where: short stacking energy: -153.739 Base-Backbone interact. energy: 1.457 local terms energy: -155.922372 where: bonds (distance) C4'-P energy: -38.800 bonds (distance) P-C4' energy: -14.286 flat angles C4'-P-C4' energy: -32.508 flat angles P-C4'-P energy: -27.521 tors. eta vs tors. theta energy: -42.806 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 363 Temperature: 1.200000 Total energy: -551.466132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.466132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.466132 (E_RNA) where: Base-Base interactions energy: -393.625 where: short stacking energy: -147.061 Base-Backbone interact. energy: 1.389 local terms energy: -159.230261 where: bonds (distance) C4'-P energy: -39.521 bonds (distance) P-C4' energy: -15.392 flat angles C4'-P-C4' energy: -35.544 flat angles P-C4'-P energy: -28.548 tors. eta vs tors. theta energy: -40.224 Dist. restrs. and SS energy: 0.000 (S_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: -546.453529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.453529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.453529 (E_RNA) where: Base-Base interactions energy: -388.586 where: short stacking energy: -148.534 Base-Backbone interact. energy: 1.050 local terms energy: -158.918010 where: bonds (distance) C4'-P energy: -38.738 bonds (distance) P-C4' energy: -15.156 flat angles C4'-P-C4' energy: -32.924 flat angles P-C4'-P energy: -28.817 tors. eta vs tors. theta energy: -43.283 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 363 Temperature: 1.300000 Total energy: -548.284380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.284380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.284380 (E_RNA) where: Base-Base interactions energy: -389.632 where: short stacking energy: -144.563 Base-Backbone interact. energy: 1.832 local terms energy: -160.484250 where: bonds (distance) C4'-P energy: -39.405 bonds (distance) P-C4' energy: -15.421 flat angles C4'-P-C4' energy: -35.515 flat angles P-C4'-P energy: -28.272 tors. eta vs tors. theta energy: -41.871 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 363 Temperature: 1.350000 Total energy: -538.534766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.534766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.534766 (E_RNA) where: Base-Base interactions energy: -383.590 where: short stacking energy: -142.860 Base-Backbone interact. energy: 1.455 local terms energy: -156.399136 where: bonds (distance) C4'-P energy: -38.755 bonds (distance) P-C4' energy: -13.595 flat angles C4'-P-C4' energy: -35.267 flat angles P-C4'-P energy: -29.291 tors. eta vs tors. theta energy: -39.490 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 364 Temperature: 0.900000 Total energy: -561.620881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.620881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.620881 (E_RNA) where: Base-Base interactions energy: -399.778 where: short stacking energy: -154.659 Base-Backbone interact. energy: 0.021 local terms energy: -161.863881 where: bonds (distance) C4'-P energy: -38.630 bonds (distance) P-C4' energy: -13.374 flat angles C4'-P-C4' energy: -36.253 flat angles P-C4'-P energy: -29.742 tors. eta vs tors. theta energy: -43.865 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 364 Temperature: 0.950000 Total energy: -559.802726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.802726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.802726 (E_RNA) where: Base-Base interactions energy: -402.061 where: short stacking energy: -148.644 Base-Backbone interact. energy: 1.394 local terms energy: -159.136297 where: bonds (distance) C4'-P energy: -40.232 bonds (distance) P-C4' energy: -13.046 flat angles C4'-P-C4' energy: -35.541 flat angles P-C4'-P energy: -27.969 tors. eta vs tors. theta energy: -42.348 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 364 Temperature: 1.000000 Total energy: -553.627508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.627508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.627508 (E_RNA) where: Base-Base interactions energy: -395.305 where: short stacking energy: -142.445 Base-Backbone interact. energy: 1.359 local terms energy: -159.681241 where: bonds (distance) C4'-P energy: -38.667 bonds (distance) P-C4' energy: -15.660 flat angles C4'-P-C4' energy: -35.706 flat angles P-C4'-P energy: -27.946 tors. eta vs tors. theta energy: -41.702 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 364 Temperature: 1.050000 Total energy: -556.656742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.656742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.656742 (E_RNA) where: Base-Base interactions energy: -397.514 where: short stacking energy: -153.696 Base-Backbone interact. energy: 1.454 local terms energy: -160.596439 where: bonds (distance) C4'-P energy: -39.992 bonds (distance) P-C4' energy: -15.156 flat angles C4'-P-C4' energy: -34.325 flat angles P-C4'-P energy: -27.964 tors. eta vs tors. theta energy: -43.159 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 364 Temperature: 1.100000 Total energy: -550.054246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.054246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.054246 (E_RNA) where: Base-Base interactions energy: -392.012 where: short stacking energy: -153.136 Base-Backbone interact. energy: 1.450 local terms energy: -159.492300 where: bonds (distance) C4'-P energy: -38.093 bonds (distance) P-C4' energy: -15.417 flat angles C4'-P-C4' energy: -34.883 flat angles P-C4'-P energy: -28.351 tors. eta vs tors. theta energy: -42.748 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 364 Temperature: 1.150000 Total energy: -552.130230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.130230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.130230 (E_RNA) where: Base-Base interactions energy: -393.405 where: short stacking energy: -153.802 Base-Backbone interact. energy: 1.415 local terms energy: -160.140009 where: bonds (distance) C4'-P energy: -38.046 bonds (distance) P-C4' energy: -11.736 flat angles C4'-P-C4' energy: -36.205 flat angles P-C4'-P energy: -28.853 tors. eta vs tors. theta energy: -45.301 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 364 Temperature: 1.200000 Total energy: -543.429412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.429412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.429412 (E_RNA) where: Base-Base interactions energy: -389.646 where: short stacking energy: -151.440 Base-Backbone interact. energy: 1.453 local terms energy: -155.236925 where: bonds (distance) C4'-P energy: -37.124 bonds (distance) P-C4' energy: -14.350 flat angles C4'-P-C4' energy: -33.668 flat angles P-C4'-P energy: -26.396 tors. eta vs tors. theta energy: -43.699 Dist. restrs. and SS energy: 0.000 (S_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: 364 Temperature: 1.250000 Total energy: -546.782556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.782556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.782556 (E_RNA) where: Base-Base interactions energy: -391.309 where: short stacking energy: -153.295 Base-Backbone interact. energy: 1.434 local terms energy: -156.906998 where: bonds (distance) C4'-P energy: -39.003 bonds (distance) P-C4' energy: -11.809 flat angles C4'-P-C4' energy: -34.627 flat angles P-C4'-P energy: -28.770 tors. eta vs tors. theta energy: -42.698 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 364 Temperature: 1.300000 Total energy: -543.505047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.505047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.505047 (E_RNA) where: Base-Base interactions energy: -389.380 where: short stacking energy: -145.587 Base-Backbone interact. energy: 1.390 local terms energy: -155.514826 where: bonds (distance) C4'-P energy: -38.366 bonds (distance) P-C4' energy: -14.114 flat angles C4'-P-C4' energy: -33.750 flat angles P-C4'-P energy: -27.074 tors. eta vs tors. theta energy: -42.212 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 364 Temperature: 1.350000 Total energy: -540.919497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.919497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.919497 (E_RNA) where: Base-Base interactions energy: -383.944 where: short stacking energy: -145.148 Base-Backbone interact. energy: 1.433 local terms energy: -158.408495 where: bonds (distance) C4'-P energy: -38.436 bonds (distance) P-C4' energy: -15.389 flat angles C4'-P-C4' energy: -35.478 flat angles P-C4'-P energy: -28.115 tors. eta vs tors. theta energy: -40.990 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 365 Temperature: 0.900000 Total energy: -555.411690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.411690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.411690 (E_RNA) where: Base-Base interactions energy: -397.232 where: short stacking energy: -147.966 Base-Backbone interact. energy: 1.236 local terms energy: -159.415331 where: bonds (distance) C4'-P energy: -38.390 bonds (distance) P-C4' energy: -15.427 flat angles C4'-P-C4' energy: -34.477 flat angles P-C4'-P energy: -27.547 tors. eta vs tors. theta energy: -43.574 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 365 Temperature: 0.950000 Total energy: -553.470947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.470947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.470947 (E_RNA) where: Base-Base interactions energy: -395.074 where: short stacking energy: -155.454 Base-Backbone interact. energy: 1.788 local terms energy: -160.184743 where: bonds (distance) C4'-P energy: -38.953 bonds (distance) P-C4' energy: -14.734 flat angles C4'-P-C4' energy: -35.772 flat angles P-C4'-P energy: -26.979 tors. eta vs tors. theta energy: -43.747 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 365 Temperature: 1.000000 Total energy: -548.781361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.781361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.781361 (E_RNA) where: Base-Base interactions energy: -400.120 where: short stacking energy: -148.915 Base-Backbone interact. energy: 1.246 local terms energy: -149.906895 where: bonds (distance) C4'-P energy: -36.785 bonds (distance) P-C4' energy: -12.884 flat angles C4'-P-C4' energy: -36.765 flat angles P-C4'-P energy: -23.082 tors. eta vs tors. theta energy: -40.391 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 365 Temperature: 1.050000 Total energy: -551.501811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.501811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.501811 (E_RNA) where: Base-Base interactions energy: -392.275 where: short stacking energy: -155.322 Base-Backbone interact. energy: 1.441 local terms energy: -160.667605 where: bonds (distance) C4'-P energy: -38.424 bonds (distance) P-C4' energy: -15.188 flat angles C4'-P-C4' energy: -35.394 flat angles P-C4'-P energy: -29.050 tors. eta vs tors. theta energy: -42.612 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 365 Temperature: 1.100000 Total energy: -553.654245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.654245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.654245 (E_RNA) where: Base-Base interactions energy: -393.176 where: short stacking energy: -145.843 Base-Backbone interact. energy: 1.333 local terms energy: -161.811979 where: bonds (distance) C4'-P energy: -39.521 bonds (distance) P-C4' energy: -14.697 flat angles C4'-P-C4' energy: -34.874 flat angles P-C4'-P energy: -28.913 tors. eta vs tors. theta energy: -43.806 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 365 Temperature: 1.150000 Total energy: -551.030400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.030400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.030400 (E_RNA) where: Base-Base interactions energy: -392.265 where: short stacking energy: -150.959 Base-Backbone interact. energy: 2.571 local terms energy: -161.336860 where: bonds (distance) C4'-P energy: -39.119 bonds (distance) P-C4' energy: -15.156 flat angles C4'-P-C4' energy: -34.529 flat angles P-C4'-P energy: -29.754 tors. eta vs tors. theta energy: -42.779 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 365 Temperature: 1.200000 Total energy: -544.603752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.603752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.603752 (E_RNA) where: Base-Base interactions energy: -389.952 where: short stacking energy: -151.586 Base-Backbone interact. energy: 1.389 local terms energy: -156.040708 where: bonds (distance) C4'-P energy: -39.173 bonds (distance) P-C4' energy: -13.697 flat angles C4'-P-C4' energy: -33.825 flat angles P-C4'-P energy: -28.474 tors. eta vs tors. theta energy: -40.871 Dist. restrs. and SS energy: 0.000 (S_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: 365 Temperature: 1.250000 Total energy: -539.304883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.304883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.304883 (E_RNA) where: Base-Base interactions energy: -382.438 where: short stacking energy: -145.173 Base-Backbone interact. energy: 1.344 local terms energy: -158.210514 where: bonds (distance) C4'-P energy: -37.471 bonds (distance) P-C4' energy: -14.501 flat angles C4'-P-C4' energy: -35.551 flat angles P-C4'-P energy: -29.026 tors. eta vs tors. theta energy: -41.661 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 365 Temperature: 1.300000 Total energy: -546.433849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.433849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.433849 (E_RNA) where: Base-Base interactions energy: -390.095 where: short stacking energy: -144.998 Base-Backbone interact. energy: 1.424 local terms energy: -157.762596 where: bonds (distance) C4'-P energy: -39.413 bonds (distance) P-C4' energy: -15.653 flat angles C4'-P-C4' energy: -32.912 flat angles P-C4'-P energy: -27.752 tors. eta vs tors. theta energy: -42.032 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 365 Temperature: 1.350000 Total energy: -547.609170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.609170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.609170 (E_RNA) where: Base-Base interactions energy: -391.412 where: short stacking energy: -150.434 Base-Backbone interact. energy: 1.409 local terms energy: -157.606744 where: bonds (distance) C4'-P energy: -38.933 bonds (distance) P-C4' energy: -13.593 flat angles C4'-P-C4' energy: -36.522 flat angles P-C4'-P energy: -26.121 tors. eta vs tors. theta energy: -42.438 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 366 Temperature: 0.900000 Total energy: -552.990473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.990473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.990473 (E_RNA) where: Base-Base interactions energy: -394.142 where: short stacking energy: -151.380 Base-Backbone interact. energy: 1.427 local terms energy: -160.275127 where: bonds (distance) C4'-P energy: -39.752 bonds (distance) P-C4' energy: -13.877 flat angles C4'-P-C4' energy: -35.632 flat angles P-C4'-P energy: -28.755 tors. eta vs tors. theta energy: -42.258 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 366 Temperature: 0.950000 Total energy: -556.692965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.692965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.692965 (E_RNA) where: Base-Base interactions energy: -398.401 where: short stacking energy: -152.631 Base-Backbone interact. energy: 1.442 local terms energy: -159.733884 where: bonds (distance) C4'-P energy: -39.247 bonds (distance) P-C4' energy: -14.730 flat angles C4'-P-C4' energy: -36.814 flat angles P-C4'-P energy: -26.334 tors. eta vs tors. theta energy: -42.608 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 366 Temperature: 1.000000 Total energy: -557.923824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.923824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.923824 (E_RNA) where: Base-Base interactions energy: -397.197 where: short stacking energy: -154.827 Base-Backbone interact. energy: 1.398 local terms energy: -162.125471 where: bonds (distance) C4'-P energy: -37.955 bonds (distance) P-C4' energy: -14.927 flat angles C4'-P-C4' energy: -36.624 flat angles P-C4'-P energy: -29.518 tors. eta vs tors. theta energy: -43.102 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 366 Temperature: 1.050000 Total energy: -557.608522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.608522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.608522 (E_RNA) where: Base-Base interactions energy: -393.671 where: short stacking energy: -154.498 Base-Backbone interact. energy: 0.884 local terms energy: -164.821617 where: bonds (distance) C4'-P energy: -39.139 bonds (distance) P-C4' energy: -15.392 flat angles C4'-P-C4' energy: -35.759 flat angles P-C4'-P energy: -28.051 tors. eta vs tors. theta energy: -46.481 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 366 Temperature: 1.100000 Total energy: -557.724218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.724218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.724218 (E_RNA) where: Base-Base interactions energy: -401.274 where: short stacking energy: -154.554 Base-Backbone interact. energy: 0.524 local terms energy: -156.974844 where: bonds (distance) C4'-P energy: -39.397 bonds (distance) P-C4' energy: -14.473 flat angles C4'-P-C4' energy: -32.953 flat angles P-C4'-P energy: -27.478 tors. eta vs tors. theta energy: -42.675 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 366 Temperature: 1.150000 Total energy: -551.216692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.216692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.216692 (E_RNA) where: Base-Base interactions energy: -391.562 where: short stacking energy: -151.207 Base-Backbone interact. energy: 1.401 local terms energy: -161.056056 where: bonds (distance) C4'-P energy: -37.815 bonds (distance) P-C4' energy: -14.346 flat angles C4'-P-C4' energy: -34.938 flat angles P-C4'-P energy: -28.008 tors. eta vs tors. theta energy: -45.949 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 366 Temperature: 1.200000 Total energy: -545.439838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.439838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.439838 (E_RNA) where: Base-Base interactions energy: -391.609 where: short stacking energy: -149.086 Base-Backbone interact. energy: 1.457 local terms energy: -155.287871 where: bonds (distance) C4'-P energy: -39.111 bonds (distance) P-C4' energy: -12.790 flat angles C4'-P-C4' energy: -36.113 flat angles P-C4'-P energy: -25.047 tors. eta vs tors. theta energy: -42.227 Dist. restrs. and SS energy: 0.000 (S_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: 366 Temperature: 1.250000 Total energy: -551.197704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.197704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.197704 (E_RNA) where: Base-Base interactions energy: -394.288 where: short stacking energy: -152.986 Base-Backbone interact. energy: 1.457 local terms energy: -158.366015 where: bonds (distance) C4'-P energy: -38.088 bonds (distance) P-C4' energy: -14.050 flat angles C4'-P-C4' energy: -34.176 flat angles P-C4'-P energy: -27.838 tors. eta vs tors. theta energy: -44.214 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 366 Temperature: 1.300000 Total energy: -552.065721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.065721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.065721 (E_RNA) where: Base-Base interactions energy: -395.267 where: short stacking energy: -142.983 Base-Backbone interact. energy: 1.437 local terms energy: -158.234876 where: bonds (distance) C4'-P energy: -39.760 bonds (distance) P-C4' energy: -14.120 flat angles C4'-P-C4' energy: -35.260 flat angles P-C4'-P energy: -27.602 tors. eta vs tors. theta energy: -41.493 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 366 Temperature: 1.350000 Total energy: -554.421686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.421686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.421686 (E_RNA) where: Base-Base interactions energy: -393.024 where: short stacking energy: -157.783 Base-Backbone interact. energy: 1.372 local terms energy: -162.769230 where: bonds (distance) C4'-P energy: -39.015 bonds (distance) P-C4' energy: -13.768 flat angles C4'-P-C4' energy: -34.910 flat angles P-C4'-P energy: -29.027 tors. eta vs tors. theta energy: -46.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 367 Temperature: 0.900000 Total energy: -552.401460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.401460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.401460 (E_RNA) where: Base-Base interactions energy: -393.716 where: short stacking energy: -148.516 Base-Backbone interact. energy: 1.454 local terms energy: -160.139687 where: bonds (distance) C4'-P energy: -39.181 bonds (distance) P-C4' energy: -15.421 flat angles C4'-P-C4' energy: -36.602 flat angles P-C4'-P energy: -26.362 tors. eta vs tors. theta energy: -42.574 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 367 Temperature: 0.950000 Total energy: -559.341121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.341121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.341121 (E_RNA) where: Base-Base interactions energy: -399.876 where: short stacking energy: -151.664 Base-Backbone interact. energy: 1.443 local terms energy: -160.908080 where: bonds (distance) C4'-P energy: -39.769 bonds (distance) P-C4' energy: -14.902 flat angles C4'-P-C4' energy: -36.236 flat angles P-C4'-P energy: -27.740 tors. eta vs tors. theta energy: -42.261 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 367 Temperature: 1.000000 Total energy: -552.667814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.667814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.667814 (E_RNA) where: Base-Base interactions energy: -391.725 where: short stacking energy: -154.628 Base-Backbone interact. energy: 1.610 local terms energy: -162.552953 where: bonds (distance) C4'-P energy: -39.405 bonds (distance) P-C4' energy: -15.417 flat angles C4'-P-C4' energy: -36.342 flat angles P-C4'-P energy: -27.688 tors. eta vs tors. theta energy: -43.701 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 367 Temperature: 1.050000 Total energy: -542.420701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.420701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.420701 (E_RNA) where: Base-Base interactions energy: -383.532 where: short stacking energy: -148.002 Base-Backbone interact. energy: 1.389 local terms energy: -160.276790 where: bonds (distance) C4'-P energy: -38.556 bonds (distance) P-C4' energy: -15.417 flat angles C4'-P-C4' energy: -36.554 flat angles P-C4'-P energy: -28.532 tors. eta vs tors. theta energy: -41.217 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 367 Temperature: 1.100000 Total energy: -551.245793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.245793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.245793 (E_RNA) where: Base-Base interactions energy: -393.071 where: short stacking energy: -157.244 Base-Backbone interact. energy: 1.455 local terms energy: -159.630472 where: bonds (distance) C4'-P energy: -39.173 bonds (distance) P-C4' energy: -13.399 flat angles C4'-P-C4' energy: -34.580 flat angles P-C4'-P energy: -26.581 tors. eta vs tors. theta energy: -45.898 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 367 Temperature: 1.150000 Total energy: -548.942607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.942607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.942607 (E_RNA) where: Base-Base interactions energy: -393.511 where: short stacking energy: -154.358 Base-Backbone interact. energy: 1.426 local terms energy: -156.857989 where: bonds (distance) C4'-P energy: -36.279 bonds (distance) P-C4' energy: -14.878 flat angles C4'-P-C4' energy: -35.738 flat angles P-C4'-P energy: -26.963 tors. eta vs tors. theta energy: -43.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 367 Temperature: 1.200000 Total energy: -547.146982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.146982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.146982 (E_RNA) where: Base-Base interactions energy: -390.611 where: short stacking energy: -153.707 Base-Backbone interact. energy: 1.355 local terms energy: -157.891408 where: bonds (distance) C4'-P energy: -39.111 bonds (distance) P-C4' energy: -14.730 flat angles C4'-P-C4' energy: -35.515 flat angles P-C4'-P energy: -26.658 tors. eta vs tors. theta energy: -41.877 Dist. restrs. and SS energy: 0.000 (S_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: 367 Temperature: 1.250000 Total energy: -543.385403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.385403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.385403 (E_RNA) where: Base-Base interactions energy: -392.819 where: short stacking energy: -151.722 Base-Backbone interact. energy: 1.388 local terms energy: -151.954225 where: bonds (distance) C4'-P energy: -38.402 bonds (distance) P-C4' energy: -12.095 flat angles C4'-P-C4' energy: -32.120 flat angles P-C4'-P energy: -26.290 tors. eta vs tors. theta energy: -43.048 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 367 Temperature: 1.300000 Total energy: -543.463695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.463695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.463695 (E_RNA) where: Base-Base interactions energy: -388.398 where: short stacking energy: -145.616 Base-Backbone interact. energy: 1.437 local terms energy: -156.502478 where: bonds (distance) C4'-P energy: -39.139 bonds (distance) P-C4' energy: -15.188 flat angles C4'-P-C4' energy: -33.123 flat angles P-C4'-P energy: -29.627 tors. eta vs tors. theta energy: -39.425 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 367 Temperature: 1.350000 Total energy: -542.371329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.371329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.371329 (E_RNA) where: Base-Base interactions energy: -386.439 where: short stacking energy: -149.421 Base-Backbone interact. energy: 0.930 local terms energy: -156.862283 where: bonds (distance) C4'-P energy: -36.792 bonds (distance) P-C4' energy: -14.927 flat angles C4'-P-C4' energy: -34.906 flat angles P-C4'-P energy: -28.907 tors. eta vs tors. theta energy: -41.330 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 368 Temperature: 0.900000 Total energy: -550.312982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.312982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.312982 (E_RNA) where: Base-Base interactions energy: -390.589 where: short stacking energy: -152.687 Base-Backbone interact. energy: 1.455 local terms energy: -161.179058 where: bonds (distance) C4'-P energy: -39.512 bonds (distance) P-C4' energy: -14.240 flat angles C4'-P-C4' energy: -35.280 flat angles P-C4'-P energy: -28.901 tors. eta vs tors. theta energy: -43.247 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 368 Temperature: 0.950000 Total energy: -552.837483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.837483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.837483 (E_RNA) where: Base-Base interactions energy: -392.862 where: short stacking energy: -154.436 Base-Backbone interact. energy: 1.420 local terms energy: -161.395826 where: bonds (distance) C4'-P energy: -38.987 bonds (distance) P-C4' energy: -14.405 flat angles C4'-P-C4' energy: -36.398 flat angles P-C4'-P energy: -28.815 tors. eta vs tors. theta energy: -42.789 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 368 Temperature: 1.000000 Total energy: -551.959435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.959435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.959435 (E_RNA) where: Base-Base interactions energy: -393.528 where: short stacking energy: -148.317 Base-Backbone interact. energy: 1.451 local terms energy: -159.882716 where: bonds (distance) C4'-P energy: -39.815 bonds (distance) P-C4' energy: -15.421 flat angles C4'-P-C4' energy: -36.549 flat angles P-C4'-P energy: -26.144 tors. eta vs tors. theta energy: -41.954 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 368 Temperature: 1.050000 Total energy: -548.141182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.141182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.141182 (E_RNA) where: Base-Base interactions energy: -392.258 where: short stacking energy: -150.613 Base-Backbone interact. energy: 1.443 local terms energy: -157.326512 where: bonds (distance) C4'-P energy: -37.443 bonds (distance) P-C4' energy: -14.610 flat angles C4'-P-C4' energy: -35.983 flat angles P-C4'-P energy: -28.612 tors. eta vs tors. theta energy: -40.678 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 368 Temperature: 1.100000 Total energy: -548.679812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.679812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.679812 (E_RNA) where: Base-Base interactions energy: -391.093 where: short stacking energy: -154.334 Base-Backbone interact. energy: 1.292 local terms energy: -158.878497 where: bonds (distance) C4'-P energy: -39.040 bonds (distance) P-C4' energy: -14.967 flat angles C4'-P-C4' energy: -34.317 flat angles P-C4'-P energy: -27.322 tors. eta vs tors. theta energy: -43.233 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 368 Temperature: 1.150000 Total energy: -551.966443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.966443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.966443 (E_RNA) where: Base-Base interactions energy: -393.166 where: short stacking energy: -154.334 Base-Backbone interact. energy: 1.356 local terms energy: -160.156504 where: bonds (distance) C4'-P energy: -39.984 bonds (distance) P-C4' energy: -13.771 flat angles C4'-P-C4' energy: -35.050 flat angles P-C4'-P energy: -27.963 tors. eta vs tors. theta energy: -43.388 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 368 Temperature: 1.200000 Total energy: -540.340200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.340200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.340200 (E_RNA) where: Base-Base interactions energy: -389.327 where: short stacking energy: -148.436 Base-Backbone interact. energy: 1.427 local terms energy: -152.440452 where: bonds (distance) C4'-P energy: -35.388 bonds (distance) P-C4' energy: -15.181 flat angles C4'-P-C4' energy: -33.373 flat angles P-C4'-P energy: -27.231 tors. eta vs tors. theta energy: -41.267 Dist. restrs. and SS energy: 0.000 (S_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: 368 Temperature: 1.250000 Total energy: -544.473527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.473527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.473527 (E_RNA) where: Base-Base interactions energy: -387.227 where: short stacking energy: -150.112 Base-Backbone interact. energy: 1.456 local terms energy: -158.702507 where: bonds (distance) C4'-P energy: -40.100 bonds (distance) P-C4' energy: -12.690 flat angles C4'-P-C4' energy: -34.855 flat angles P-C4'-P energy: -28.876 tors. eta vs tors. theta energy: -42.181 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 368 Temperature: 1.300000 Total energy: -548.612390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.612390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.612390 (E_RNA) where: Base-Base interactions energy: -392.083 where: short stacking energy: -152.343 Base-Backbone interact. energy: 1.412 local terms energy: -157.941525 where: bonds (distance) C4'-P energy: -39.885 bonds (distance) P-C4' energy: -10.757 flat angles C4'-P-C4' energy: -36.811 flat angles P-C4'-P energy: -26.894 tors. eta vs tors. theta energy: -43.595 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 368 Temperature: 1.350000 Total energy: -543.539692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.539692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.539692 (E_RNA) where: Base-Base interactions energy: -386.586 where: short stacking energy: -151.729 Base-Backbone interact. energy: 1.402 local terms energy: -158.355417 where: bonds (distance) C4'-P energy: -38.216 bonds (distance) P-C4' energy: -14.451 flat angles C4'-P-C4' energy: -36.024 flat angles P-C4'-P energy: -28.019 tors. eta vs tors. theta energy: -41.645 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 369 Temperature: 0.900000 Total energy: -552.296608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.296608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.296608 (E_RNA) where: Base-Base interactions energy: -396.076 where: short stacking energy: -145.143 Base-Backbone interact. energy: 1.437 local terms energy: -157.657413 where: bonds (distance) C4'-P energy: -37.955 bonds (distance) P-C4' energy: -15.392 flat angles C4'-P-C4' energy: -34.500 flat angles P-C4'-P energy: -26.738 tors. eta vs tors. theta energy: -43.072 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 369 Temperature: 0.950000 Total energy: -550.535998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.535998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.535998 (E_RNA) where: Base-Base interactions energy: -394.233 where: short stacking energy: -151.180 Base-Backbone interact. energy: 1.438 local terms energy: -157.741196 where: bonds (distance) C4'-P energy: -37.024 bonds (distance) P-C4' energy: -14.871 flat angles C4'-P-C4' energy: -35.726 flat angles P-C4'-P energy: -28.730 tors. eta vs tors. theta energy: -41.389 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 369 Temperature: 1.000000 Total energy: -554.002515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.002515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.002515 (E_RNA) where: Base-Base interactions energy: -392.858 where: short stacking energy: -153.532 Base-Backbone interact. energy: 1.347 local terms energy: -162.491810 where: bonds (distance) C4'-P energy: -39.876 bonds (distance) P-C4' energy: -15.389 flat angles C4'-P-C4' energy: -34.195 flat angles P-C4'-P energy: -29.047 tors. eta vs tors. theta energy: -43.985 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 369 Temperature: 1.050000 Total energy: -555.380501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.380501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.380501 (E_RNA) where: Base-Base interactions energy: -393.893 where: short stacking energy: -155.449 Base-Backbone interact. energy: 1.394 local terms energy: -162.881675 where: bonds (distance) C4'-P energy: -38.370 bonds (distance) P-C4' energy: -15.421 flat angles C4'-P-C4' energy: -35.702 flat angles P-C4'-P energy: -29.616 tors. eta vs tors. theta energy: -43.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 369 Temperature: 1.100000 Total energy: -549.344459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.344459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.344459 (E_RNA) where: Base-Base interactions energy: -387.956 where: short stacking energy: -150.704 Base-Backbone interact. energy: 0.407 local terms energy: -161.795525 where: bonds (distance) C4'-P energy: -38.817 bonds (distance) P-C4' energy: -15.396 flat angles C4'-P-C4' energy: -35.781 flat angles P-C4'-P energy: -28.785 tors. eta vs tors. theta energy: -43.016 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 369 Temperature: 1.150000 Total energy: -546.657994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.657994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.657994 (E_RNA) where: Base-Base interactions energy: -389.840 where: short stacking energy: -146.439 Base-Backbone interact. energy: 1.436 local terms energy: -158.253598 where: bonds (distance) C4'-P energy: -39.359 bonds (distance) P-C4' energy: -15.417 flat angles C4'-P-C4' energy: -34.160 flat angles P-C4'-P energy: -28.541 tors. eta vs tors. theta energy: -40.776 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 369 Temperature: 1.200000 Total energy: -547.554765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.554765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.554765 (E_RNA) where: Base-Base interactions energy: -392.558 where: short stacking energy: -142.605 Base-Backbone interact. energy: 1.414 local terms energy: -156.410981 where: bonds (distance) C4'-P energy: -39.413 bonds (distance) P-C4' energy: -13.856 flat angles C4'-P-C4' energy: -34.450 flat angles P-C4'-P energy: -27.663 tors. eta vs tors. theta energy: -41.028 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 369 Temperature: 1.250000 Total energy: -545.137128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.137128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.137128 (E_RNA) where: Base-Base interactions energy: -390.697 where: short stacking energy: -148.987 Base-Backbone interact. energy: 1.387 local terms energy: -155.827125 where: bonds (distance) C4'-P energy: -38.640 bonds (distance) P-C4' energy: -14.080 flat angles C4'-P-C4' energy: -35.292 flat angles P-C4'-P energy: -26.656 tors. eta vs tors. theta energy: -41.160 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 369 Temperature: 1.300000 Total energy: -544.078082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.078082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.078082 (E_RNA) where: Base-Base interactions energy: -391.560 where: short stacking energy: -149.361 Base-Backbone interact. energy: 1.456 local terms energy: -153.974193 where: bonds (distance) C4'-P energy: -38.514 bonds (distance) P-C4' energy: -15.138 flat angles C4'-P-C4' energy: -32.466 flat angles P-C4'-P energy: -25.733 tors. eta vs tors. theta energy: -42.122 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 369 Temperature: 1.350000 Total energy: -549.447113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.447113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.447113 (E_RNA) where: Base-Base interactions energy: -390.135 where: short stacking energy: -152.680 Base-Backbone interact. energy: 1.429 local terms energy: -160.741005 where: bonds (distance) C4'-P energy: -39.012 bonds (distance) P-C4' energy: -14.694 flat angles C4'-P-C4' energy: -34.055 flat angles P-C4'-P energy: -27.339 tors. eta vs tors. theta energy: -45.642 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 370 Temperature: 0.900000 Total energy: -552.536785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.536785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.536785 (E_RNA) where: Base-Base interactions energy: -397.844 where: short stacking energy: -143.654 Base-Backbone interact. energy: 1.451 local terms energy: -156.144728 where: bonds (distance) C4'-P energy: -39.066 bonds (distance) P-C4' energy: -13.939 flat angles C4'-P-C4' energy: -36.622 flat angles P-C4'-P energy: -26.917 tors. eta vs tors. theta energy: -39.601 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 370 Temperature: 0.950000 Total energy: -552.349983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.349983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.349983 (E_RNA) where: Base-Base interactions energy: -396.713 where: short stacking energy: -153.295 Base-Backbone interact. energy: 1.440 local terms energy: -157.077000 where: bonds (distance) C4'-P energy: -38.540 bonds (distance) P-C4' energy: -12.260 flat angles C4'-P-C4' energy: -34.628 flat angles P-C4'-P energy: -28.987 tors. eta vs tors. theta energy: -42.661 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 370 Temperature: 1.000000 Total energy: -551.785505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.785505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.785505 (E_RNA) where: Base-Base interactions energy: -397.539 where: short stacking energy: -143.087 Base-Backbone interact. energy: 1.442 local terms energy: -155.688647 where: bonds (distance) C4'-P energy: -38.845 bonds (distance) P-C4' energy: -13.387 flat angles C4'-P-C4' energy: -34.793 flat angles P-C4'-P energy: -27.913 tors. eta vs tors. theta energy: -40.751 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 370 Temperature: 1.050000 Total energy: -548.548377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.548377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.548377 (E_RNA) where: Base-Base interactions energy: -392.609 where: short stacking energy: -151.106 Base-Backbone interact. energy: 1.395 local terms energy: -157.334293 where: bonds (distance) C4'-P energy: -38.101 bonds (distance) P-C4' energy: -14.734 flat angles C4'-P-C4' energy: -34.508 flat angles P-C4'-P energy: -27.607 tors. eta vs tors. theta energy: -42.385 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 370 Temperature: 1.100000 Total energy: -560.676922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.676922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.676922 (E_RNA) where: Base-Base interactions energy: -404.268 where: short stacking energy: -148.476 Base-Backbone interact. energy: 2.535 local terms energy: -158.944073 where: bonds (distance) C4'-P energy: -39.405 bonds (distance) P-C4' energy: -14.899 flat angles C4'-P-C4' energy: -36.407 flat angles P-C4'-P energy: -28.153 tors. eta vs tors. theta energy: -40.081 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 370 Temperature: 1.150000 Total energy: -551.429556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.429556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.429556 (E_RNA) where: Base-Base interactions energy: -392.134 where: short stacking energy: -150.358 Base-Backbone interact. energy: 1.456 local terms energy: -160.751301 where: bonds (distance) C4'-P energy: -38.667 bonds (distance) P-C4' energy: -12.660 flat angles C4'-P-C4' energy: -34.966 flat angles P-C4'-P energy: -29.535 tors. eta vs tors. theta energy: -44.923 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 370 Temperature: 1.200000 Total energy: -553.840214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.840214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.840214 (E_RNA) where: Base-Base interactions energy: -395.553 where: short stacking energy: -150.749 Base-Backbone interact. energy: 0.393 local terms energy: -158.680761 where: bonds (distance) C4'-P energy: -39.467 bonds (distance) P-C4' energy: -13.850 flat angles C4'-P-C4' energy: -36.055 flat angles P-C4'-P energy: -28.148 tors. eta vs tors. theta energy: -41.162 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 370 Temperature: 1.250000 Total energy: -543.749310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.749310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.749310 (E_RNA) where: Base-Base interactions energy: -387.648 where: short stacking energy: -144.301 Base-Backbone interact. energy: 1.446 local terms energy: -157.546867 where: bonds (distance) C4'-P energy: -37.935 bonds (distance) P-C4' energy: -14.730 flat angles C4'-P-C4' energy: -36.502 flat angles P-C4'-P energy: -27.978 tors. eta vs tors. theta energy: -40.402 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 370 Temperature: 1.300000 Total energy: -548.775392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.775392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.775392 (E_RNA) where: Base-Base interactions energy: -390.320 where: short stacking energy: -151.486 Base-Backbone interact. energy: 1.426 local terms energy: -159.881602 where: bonds (distance) C4'-P energy: -37.649 bonds (distance) P-C4' energy: -13.828 flat angles C4'-P-C4' energy: -35.350 flat angles P-C4'-P energy: -28.585 tors. eta vs tors. theta energy: -44.469 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 370 Temperature: 1.350000 Total energy: -552.244643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.244643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.244643 (E_RNA) where: Base-Base interactions energy: -389.666 where: short stacking energy: -154.946 Base-Backbone interact. energy: 1.453 local terms energy: -164.031062 where: bonds (distance) C4'-P energy: -38.602 bonds (distance) P-C4' energy: -15.417 flat angles C4'-P-C4' energy: -35.622 flat angles P-C4'-P energy: -28.500 tors. eta vs tors. theta energy: -45.890 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 371 Temperature: 0.900000 Total energy: -553.035707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.035707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.035707 (E_RNA) where: Base-Base interactions energy: -396.581 where: short stacking energy: -149.735 Base-Backbone interact. energy: 1.447 local terms energy: -157.901720 where: bonds (distance) C4'-P energy: -39.475 bonds (distance) P-C4' energy: -15.392 flat angles C4'-P-C4' energy: -36.676 flat angles P-C4'-P energy: -25.802 tors. eta vs tors. theta energy: -40.556 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 371 Temperature: 0.950000 Total energy: -556.893430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.893430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.893430 (E_RNA) where: Base-Base interactions energy: -395.217 where: short stacking energy: -155.071 Base-Backbone interact. energy: 1.457 local terms energy: -163.133504 where: bonds (distance) C4'-P energy: -38.995 bonds (distance) P-C4' energy: -15.653 flat angles C4'-P-C4' energy: -34.400 flat angles P-C4'-P energy: -27.718 tors. eta vs tors. theta energy: -46.367 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 371 Temperature: 1.000000 Total energy: -554.478017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.478017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.478017 (E_RNA) where: Base-Base interactions energy: -393.920 where: short stacking energy: -151.688 Base-Backbone interact. energy: 1.455 local terms energy: -162.013155 where: bonds (distance) C4'-P energy: -39.057 bonds (distance) P-C4' energy: -15.647 flat angles C4'-P-C4' energy: -35.745 flat angles P-C4'-P energy: -28.402 tors. eta vs tors. theta energy: -43.162 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 371 Temperature: 1.050000 Total energy: -556.648406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.648406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.648406 (E_RNA) where: Base-Base interactions energy: -400.867 where: short stacking energy: -149.004 Base-Backbone interact. energy: 1.465 local terms energy: -157.245591 where: bonds (distance) C4'-P energy: -38.899 bonds (distance) P-C4' energy: -13.415 flat angles C4'-P-C4' energy: -34.195 flat angles P-C4'-P energy: -28.715 tors. eta vs tors. theta energy: -42.022 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 371 Temperature: 1.100000 Total energy: -548.054945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.054945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.054945 (E_RNA) where: Base-Base interactions energy: -387.329 where: short stacking energy: -152.063 Base-Backbone interact. energy: 1.373 local terms energy: -162.099552 where: bonds (distance) C4'-P energy: -39.591 bonds (distance) P-C4' energy: -14.712 flat angles C4'-P-C4' energy: -36.094 flat angles P-C4'-P energy: -28.769 tors. eta vs tors. theta energy: -42.933 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 371 Temperature: 1.150000 Total energy: -555.877890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.877890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.877890 (E_RNA) where: Base-Base interactions energy: -395.893 where: short stacking energy: -154.143 Base-Backbone interact. energy: 1.441 local terms energy: -161.425904 where: bonds (distance) C4'-P energy: -39.165 bonds (distance) P-C4' energy: -14.641 flat angles C4'-P-C4' energy: -36.544 flat angles P-C4'-P energy: -27.516 tors. eta vs tors. theta energy: -43.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 371 Temperature: 1.200000 Total energy: -555.282270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.282270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.282270 (E_RNA) where: Base-Base interactions energy: -396.404 where: short stacking energy: -155.506 Base-Backbone interact. energy: 1.190 local terms energy: -160.068773 where: bonds (distance) C4'-P energy: -38.845 bonds (distance) P-C4' energy: -13.958 flat angles C4'-P-C4' energy: -35.391 flat angles P-C4'-P energy: -29.322 tors. eta vs tors. theta energy: -42.552 Dist. restrs. and SS energy: 0.000 (S_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: 371 Temperature: 1.250000 Total energy: -543.327980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.327980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.327980 (E_RNA) where: Base-Base interactions energy: -388.600 where: short stacking energy: -148.349 Base-Backbone interact. energy: 1.451 local terms energy: -156.179031 where: bonds (distance) C4'-P energy: -35.472 bonds (distance) P-C4' energy: -14.709 flat angles C4'-P-C4' energy: -34.985 flat angles P-C4'-P energy: -28.174 tors. eta vs tors. theta energy: -42.839 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 371 Temperature: 1.300000 Total energy: -546.377498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.377498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.377498 (E_RNA) where: Base-Base interactions energy: -392.070 where: short stacking energy: -149.991 Base-Backbone interact. energy: 0.928 local terms energy: -155.234858 where: bonds (distance) C4'-P energy: -36.779 bonds (distance) P-C4' energy: -14.967 flat angles C4'-P-C4' energy: -34.867 flat angles P-C4'-P energy: -27.644 tors. eta vs tors. theta energy: -40.978 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 371 Temperature: 1.350000 Total energy: -551.697180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.697180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.697180 (E_RNA) where: Base-Base interactions energy: -393.731 where: short stacking energy: -156.001 Base-Backbone interact. energy: 1.401 local terms energy: -159.366923 where: bonds (distance) C4'-P energy: -39.235 bonds (distance) P-C4' energy: -13.859 flat angles C4'-P-C4' energy: -36.037 flat angles P-C4'-P energy: -26.343 tors. eta vs tors. theta energy: -43.892 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 372 Temperature: 0.900000 Total energy: -551.306253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.306253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.306253 (E_RNA) where: Base-Base interactions energy: -388.593 where: short stacking energy: -152.150 Base-Backbone interact. energy: 1.365 local terms energy: -164.078087 where: bonds (distance) C4'-P energy: -39.529 bonds (distance) P-C4' energy: -15.647 flat angles C4'-P-C4' energy: -34.962 flat angles P-C4'-P energy: -28.148 tors. eta vs tors. theta energy: -45.792 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 372 Temperature: 0.950000 Total energy: -551.652241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.652241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.652241 (E_RNA) where: Base-Base interactions energy: -393.282 where: short stacking energy: -146.698 Base-Backbone interact. energy: 1.388 local terms energy: -159.758889 where: bonds (distance) C4'-P energy: -38.047 bonds (distance) P-C4' energy: -14.473 flat angles C4'-P-C4' energy: -35.829 flat angles P-C4'-P energy: -27.308 tors. eta vs tors. theta energy: -44.103 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 372 Temperature: 1.000000 Total energy: -553.200303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.200303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.200303 (E_RNA) where: Base-Base interactions energy: -394.817 where: short stacking energy: -150.140 Base-Backbone interact. energy: 1.452 local terms energy: -159.835462 where: bonds (distance) C4'-P energy: -39.119 bonds (distance) P-C4' energy: -14.283 flat angles C4'-P-C4' energy: -35.653 flat angles P-C4'-P energy: -27.905 tors. eta vs tors. theta energy: -42.875 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 372 Temperature: 1.050000 Total energy: -550.434260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.434260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.434260 (E_RNA) where: Base-Base interactions energy: -392.897 where: short stacking energy: -149.141 Base-Backbone interact. energy: -1.538 local terms energy: -155.999468 where: bonds (distance) C4'-P energy: -37.637 bonds (distance) P-C4' energy: -14.734 flat angles C4'-P-C4' energy: -33.963 flat angles P-C4'-P energy: -27.885 tors. eta vs tors. theta energy: -41.781 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 372 Temperature: 1.100000 Total energy: -553.580923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.580923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.580923 (E_RNA) where: Base-Base interactions energy: -393.847 where: short stacking energy: -155.218 Base-Backbone interact. energy: 1.378 local terms energy: -161.111877 where: bonds (distance) C4'-P energy: -38.907 bonds (distance) P-C4' energy: -15.396 flat angles C4'-P-C4' energy: -35.967 flat angles P-C4'-P energy: -28.608 tors. eta vs tors. theta energy: -42.234 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 372 Temperature: 1.150000 Total energy: -546.062813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.062813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.062813 (E_RNA) where: Base-Base interactions energy: -392.164 where: short stacking energy: -146.972 Base-Backbone interact. energy: 1.456 local terms energy: -155.354796 where: bonds (distance) C4'-P energy: -39.583 bonds (distance) P-C4' energy: -13.586 flat angles C4'-P-C4' energy: -34.644 flat angles P-C4'-P energy: -24.764 tors. eta vs tors. theta energy: -42.778 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 372 Temperature: 1.200000 Total energy: -550.894475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.894475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.894475 (E_RNA) where: Base-Base interactions energy: -393.275 where: short stacking energy: -150.118 Base-Backbone interact. energy: 1.436 local terms energy: -159.055809 where: bonds (distance) C4'-P energy: -38.109 bonds (distance) P-C4' energy: -14.948 flat angles C4'-P-C4' energy: -34.508 flat angles P-C4'-P energy: -27.495 tors. eta vs tors. theta energy: -43.995 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 372 Temperature: 1.250000 Total energy: -539.673246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.673246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.673246 (E_RNA) where: Base-Base interactions energy: -384.865 where: short stacking energy: -141.059 Base-Backbone interact. energy: 1.449 local terms energy: -156.257588 where: bonds (distance) C4'-P energy: -39.139 bonds (distance) P-C4' energy: -14.280 flat angles C4'-P-C4' energy: -35.427 flat angles P-C4'-P energy: -28.846 tors. eta vs tors. theta energy: -38.566 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 372 Temperature: 1.300000 Total energy: -536.074571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.074571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.074571 (E_RNA) where: Base-Base interactions energy: -378.738 where: short stacking energy: -142.177 Base-Backbone interact. energy: 0.942 local terms energy: -158.278727 where: bonds (distance) C4'-P energy: -36.527 bonds (distance) P-C4' energy: -15.650 flat angles C4'-P-C4' energy: -36.328 flat angles P-C4'-P energy: -27.270 tors. eta vs tors. theta energy: -42.504 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 372 Temperature: 1.350000 Total energy: -540.890330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.890330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.890330 (E_RNA) where: Base-Base interactions energy: -384.848 where: short stacking energy: -151.851 Base-Backbone interact. energy: 1.406 local terms energy: -157.447932 where: bonds (distance) C4'-P energy: -38.721 bonds (distance) P-C4' energy: -14.730 flat angles C4'-P-C4' energy: -35.016 flat angles P-C4'-P energy: -27.588 tors. eta vs tors. theta energy: -41.392 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 373 Temperature: 0.900000 Total energy: -562.642165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.642165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.642165 (E_RNA) where: Base-Base interactions energy: -401.476 where: short stacking energy: -156.214 Base-Backbone interact. energy: 0.390 local terms energy: -161.556281 where: bonds (distance) C4'-P energy: -40.001 bonds (distance) P-C4' energy: -14.730 flat angles C4'-P-C4' energy: -35.546 flat angles P-C4'-P energy: -28.892 tors. eta vs tors. theta energy: -42.387 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 373 Temperature: 0.950000 Total energy: -556.724249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.724249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.724249 (E_RNA) where: Base-Base interactions energy: -396.712 where: short stacking energy: -145.860 Base-Backbone interact. energy: 1.036 local terms energy: -161.048429 where: bonds (distance) C4'-P energy: -39.467 bonds (distance) P-C4' energy: -15.657 flat angles C4'-P-C4' energy: -35.029 flat angles P-C4'-P energy: -27.697 tors. eta vs tors. theta energy: -43.198 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 373 Temperature: 1.000000 Total energy: -556.908129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.908129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.908129 (E_RNA) where: Base-Base interactions energy: -397.318 where: short stacking energy: -153.923 Base-Backbone interact. energy: 1.434 local terms energy: -161.023804 where: bonds (distance) C4'-P energy: -39.699 bonds (distance) P-C4' energy: -15.392 flat angles C4'-P-C4' energy: -34.595 flat angles P-C4'-P energy: -27.267 tors. eta vs tors. theta energy: -44.071 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 373 Temperature: 1.050000 Total energy: -552.520572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.520572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.520572 (E_RNA) where: Base-Base interactions energy: -393.233 where: short stacking energy: -154.203 Base-Backbone interact. energy: 1.372 local terms energy: -160.659565 where: bonds (distance) C4'-P energy: -38.721 bonds (distance) P-C4' energy: -15.417 flat angles C4'-P-C4' energy: -36.207 flat angles P-C4'-P energy: -26.401 tors. eta vs tors. theta energy: -43.913 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 373 Temperature: 1.100000 Total energy: -552.659027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.659027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.659027 (E_RNA) where: Base-Base interactions energy: -396.906 where: short stacking energy: -148.687 Base-Backbone interact. energy: 1.448 local terms energy: -157.200853 where: bonds (distance) C4'-P energy: -39.777 bonds (distance) P-C4' energy: -14.083 flat angles C4'-P-C4' energy: -34.414 flat angles P-C4'-P energy: -29.486 tors. eta vs tors. theta energy: -39.441 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 373 Temperature: 1.150000 Total energy: -562.180691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.180691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.180691 (E_RNA) where: Base-Base interactions energy: -405.080 where: short stacking energy: -151.647 Base-Backbone interact. energy: 2.420 local terms energy: -159.521138 where: bonds (distance) C4'-P energy: -38.444 bonds (distance) P-C4' energy: -14.114 flat angles C4'-P-C4' energy: -35.205 flat angles P-C4'-P energy: -28.705 tors. eta vs tors. theta energy: -43.053 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 373 Temperature: 1.200000 Total energy: -549.504094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.504094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.504094 (E_RNA) where: Base-Base interactions energy: -389.077 where: short stacking energy: -151.504 Base-Backbone interact. energy: 0.961 local terms energy: -161.387908 where: bonds (distance) C4'-P energy: -37.326 bonds (distance) P-C4' energy: -15.424 flat angles C4'-P-C4' energy: -36.553 flat angles P-C4'-P energy: -26.988 tors. eta vs tors. theta energy: -45.097 Dist. restrs. and SS energy: 0.000 (S_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: 373 Temperature: 1.250000 Total energy: -541.670605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.670605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.670605 (E_RNA) where: Base-Base interactions energy: -382.681 where: short stacking energy: -142.417 Base-Backbone interact. energy: 1.419 local terms energy: -160.408413 where: bonds (distance) C4'-P energy: -39.367 bonds (distance) P-C4' energy: -15.653 flat angles C4'-P-C4' energy: -34.321 flat angles P-C4'-P energy: -29.810 tors. eta vs tors. theta energy: -41.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 373 Temperature: 1.300000 Total energy: -544.810407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.810407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.810407 (E_RNA) where: Base-Base interactions energy: -388.719 where: short stacking energy: -153.896 Base-Backbone interact. energy: 1.454 local terms energy: -157.545329 where: bonds (distance) C4'-P energy: -35.501 bonds (distance) P-C4' energy: -15.417 flat angles C4'-P-C4' energy: -35.152 flat angles P-C4'-P energy: -27.258 tors. eta vs tors. theta energy: -44.217 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 373 Temperature: 1.350000 Total energy: -535.362433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.362433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.362433 (E_RNA) where: Base-Base interactions energy: -381.620 where: short stacking energy: -146.827 Base-Backbone interact. energy: 0.689 local terms energy: -154.431610 where: bonds (distance) C4'-P energy: -38.747 bonds (distance) P-C4' energy: -15.156 flat angles C4'-P-C4' energy: -33.536 flat angles P-C4'-P energy: -27.094 tors. eta vs tors. theta energy: -39.899 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 374 Temperature: 0.900000 Total energy: -558.039258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.039258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.039258 (E_RNA) where: Base-Base interactions energy: -393.074 where: short stacking energy: -158.666 Base-Backbone interact. energy: 1.029 local terms energy: -165.993650 where: bonds (distance) C4'-P energy: -38.721 bonds (distance) P-C4' energy: -14.501 flat angles C4'-P-C4' energy: -37.010 flat angles P-C4'-P energy: -30.154 tors. eta vs tors. theta energy: -45.608 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 374 Temperature: 0.950000 Total energy: -559.352819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.352819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.352819 (E_RNA) where: Base-Base interactions energy: -399.248 where: short stacking energy: -154.124 Base-Backbone interact. energy: 1.481 local terms energy: -161.585899 where: bonds (distance) C4'-P energy: -39.111 bonds (distance) P-C4' energy: -14.022 flat angles C4'-P-C4' energy: -35.123 flat angles P-C4'-P energy: -29.926 tors. eta vs tors. theta energy: -43.404 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 374 Temperature: 1.000000 Total energy: -554.667096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.667096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.667096 (E_RNA) where: Base-Base interactions energy: -395.549 where: short stacking energy: -155.017 Base-Backbone interact. energy: 1.349 local terms energy: -160.466831 where: bonds (distance) C4'-P energy: -39.165 bonds (distance) P-C4' energy: -15.399 flat angles C4'-P-C4' energy: -36.407 flat angles P-C4'-P energy: -26.107 tors. eta vs tors. theta energy: -43.389 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 374 Temperature: 1.050000 Total energy: -550.624099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.624099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.624099 (E_RNA) where: Base-Base interactions energy: -393.866 where: short stacking energy: -154.284 Base-Backbone interact. energy: 0.676 local terms energy: -157.434777 where: bonds (distance) C4'-P energy: -37.468 bonds (distance) P-C4' energy: -15.647 flat angles C4'-P-C4' energy: -34.553 flat angles P-C4'-P energy: -27.359 tors. eta vs tors. theta energy: -42.408 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 374 Temperature: 1.100000 Total energy: -555.860770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.860770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.860770 (E_RNA) where: Base-Base interactions energy: -399.815 where: short stacking energy: -153.936 Base-Backbone interact. energy: 3.270 local terms energy: -159.315295 where: bonds (distance) C4'-P energy: -38.667 bonds (distance) P-C4' energy: -13.022 flat angles C4'-P-C4' energy: -35.192 flat angles P-C4'-P energy: -28.748 tors. eta vs tors. theta energy: -43.685 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 374 Temperature: 1.150000 Total energy: -552.934416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.934416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.934416 (E_RNA) where: Base-Base interactions energy: -398.869 where: short stacking energy: -146.584 Base-Backbone interact. energy: 1.253 local terms energy: -155.319002 where: bonds (distance) C4'-P energy: -39.343 bonds (distance) P-C4' energy: -13.670 flat angles C4'-P-C4' energy: -33.276 flat angles P-C4'-P energy: -27.762 tors. eta vs tors. theta energy: -41.269 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 374 Temperature: 1.200000 Total energy: -539.956793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.956793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.956793 (E_RNA) where: Base-Base interactions energy: -384.613 where: short stacking energy: -144.862 Base-Backbone interact. energy: 0.666 local terms energy: -156.010127 where: bonds (distance) C4'-P energy: -38.738 bonds (distance) P-C4' energy: -15.421 flat angles C4'-P-C4' energy: -34.930 flat angles P-C4'-P energy: -26.547 tors. eta vs tors. theta energy: -40.375 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 374 Temperature: 1.250000 Total energy: -551.790200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.790200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.790200 (E_RNA) where: Base-Base interactions energy: -396.294 where: short stacking energy: -156.288 Base-Backbone interact. energy: 0.898 local terms energy: -156.394487 where: bonds (distance) C4'-P energy: -38.170 bonds (distance) P-C4' energy: -15.166 flat angles C4'-P-C4' energy: -33.647 flat angles P-C4'-P energy: -27.396 tors. eta vs tors. theta energy: -42.014 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 374 Temperature: 1.300000 Total energy: -545.429769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.429769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.429769 (E_RNA) where: Base-Base interactions energy: -388.591 where: short stacking energy: -146.527 Base-Backbone interact. energy: 0.569 local terms energy: -157.407572 where: bonds (distance) C4'-P energy: -37.914 bonds (distance) P-C4' energy: -14.346 flat angles C4'-P-C4' energy: -33.449 flat angles P-C4'-P energy: -27.803 tors. eta vs tors. theta energy: -43.895 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 374 Temperature: 1.350000 Total energy: -544.851668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.851668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.851668 (E_RNA) where: Base-Base interactions energy: -392.342 where: short stacking energy: -150.775 Base-Backbone interact. energy: 1.430 local terms energy: -153.939500 where: bonds (distance) C4'-P energy: -38.809 bonds (distance) P-C4' energy: -12.018 flat angles C4'-P-C4' energy: -34.373 flat angles P-C4'-P energy: -26.258 tors. eta vs tors. theta energy: -42.481 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 375 Temperature: 0.900000 Total energy: -557.359541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.359541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.359541 (E_RNA) where: Base-Base interactions energy: -395.235 where: short stacking energy: -156.177 Base-Backbone interact. energy: 1.357 local terms energy: -163.481149 where: bonds (distance) C4'-P energy: -37.849 bonds (distance) P-C4' energy: -15.417 flat angles C4'-P-C4' energy: -35.455 flat angles P-C4'-P energy: -29.012 tors. eta vs tors. theta energy: -45.749 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 375 Temperature: 0.950000 Total energy: -553.993779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.993779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.993779 (E_RNA) where: Base-Base interactions energy: -394.673 where: short stacking energy: -156.480 Base-Backbone interact. energy: 1.423 local terms energy: -160.743551 where: bonds (distance) C4'-P energy: -38.676 bonds (distance) P-C4' energy: -14.610 flat angles C4'-P-C4' energy: -36.271 flat angles P-C4'-P energy: -27.363 tors. eta vs tors. theta energy: -43.823 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 375 Temperature: 1.000000 Total energy: -561.194767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.194767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.194767 (E_RNA) where: Base-Base interactions energy: -400.140 where: short stacking energy: -153.556 Base-Backbone interact. energy: 0.570 local terms energy: -161.624927 where: bonds (distance) C4'-P energy: -38.543 bonds (distance) P-C4' energy: -15.657 flat angles C4'-P-C4' energy: -35.760 flat angles P-C4'-P energy: -28.516 tors. eta vs tors. theta energy: -43.148 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 375 Temperature: 1.050000 Total energy: -560.694158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.694158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.694158 (E_RNA) where: Base-Base interactions energy: -400.117 where: short stacking energy: -148.554 Base-Backbone interact. energy: 1.353 local terms energy: -161.930154 where: bonds (distance) C4'-P energy: -39.591 bonds (distance) P-C4' energy: -15.392 flat angles C4'-P-C4' energy: -36.063 flat angles P-C4'-P energy: -29.472 tors. eta vs tors. theta energy: -41.412 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 375 Temperature: 1.100000 Total energy: -557.203380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.203380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.203380 (E_RNA) where: Base-Base interactions energy: -401.563 where: short stacking energy: -149.514 Base-Backbone interact. energy: 1.346 local terms energy: -156.986762 where: bonds (distance) C4'-P energy: -37.317 bonds (distance) P-C4' energy: -14.970 flat angles C4'-P-C4' energy: -34.449 flat angles P-C4'-P energy: -28.024 tors. eta vs tors. theta energy: -42.227 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 375 Temperature: 1.150000 Total energy: -549.971593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.971593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.971593 (E_RNA) where: Base-Base interactions energy: -390.705 where: short stacking energy: -154.623 Base-Backbone interact. energy: 1.418 local terms energy: -160.684475 where: bonds (distance) C4'-P energy: -38.428 bonds (distance) P-C4' energy: -15.160 flat angles C4'-P-C4' energy: -36.573 flat angles P-C4'-P energy: -27.864 tors. eta vs tors. theta energy: -42.660 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 375 Temperature: 1.200000 Total energy: -547.847274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.847274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.847274 (E_RNA) where: Base-Base interactions energy: -393.813 where: short stacking energy: -139.278 Base-Backbone interact. energy: 1.632 local terms energy: -155.666343 where: bonds (distance) C4'-P energy: -38.038 bonds (distance) P-C4' energy: -13.955 flat angles C4'-P-C4' energy: -35.730 flat angles P-C4'-P energy: -29.015 tors. eta vs tors. theta energy: -38.928 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 375 Temperature: 1.250000 Total energy: -535.340054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.340054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.340054 (E_RNA) where: Base-Base interactions energy: -384.834 where: short stacking energy: -148.292 Base-Backbone interact. energy: 1.348 local terms energy: -151.854565 where: bonds (distance) C4'-P energy: -39.467 bonds (distance) P-C4' energy: -13.881 flat angles C4'-P-C4' energy: -34.430 flat angles P-C4'-P energy: -25.355 tors. eta vs tors. theta energy: -38.722 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 375 Temperature: 1.300000 Total energy: -545.927076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.927076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.927076 (E_RNA) where: Base-Base interactions energy: -389.166 where: short stacking energy: -152.405 Base-Backbone interact. energy: 1.446 local terms energy: -158.206522 where: bonds (distance) C4'-P energy: -39.111 bonds (distance) P-C4' energy: -14.709 flat angles C4'-P-C4' energy: -35.088 flat angles P-C4'-P energy: -26.662 tors. eta vs tors. theta energy: -42.636 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 375 Temperature: 1.350000 Total energy: -545.566220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.566220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.566220 (E_RNA) where: Base-Base interactions energy: -389.010 where: short stacking energy: -150.245 Base-Backbone interact. energy: 1.412 local terms energy: -157.968484 where: bonds (distance) C4'-P energy: -37.540 bonds (distance) P-C4' energy: -14.346 flat angles C4'-P-C4' energy: -34.561 flat angles P-C4'-P energy: -28.014 tors. eta vs tors. theta energy: -43.507 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 376 Temperature: 0.900000 Total energy: -555.018124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.018124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.018124 (E_RNA) where: Base-Base interactions energy: -392.221 where: short stacking energy: -152.244 Base-Backbone interact. energy: 1.448 local terms energy: -164.244760 where: bonds (distance) C4'-P energy: -39.885 bonds (distance) P-C4' energy: -15.392 flat angles C4'-P-C4' energy: -36.042 flat angles P-C4'-P energy: -29.519 tors. eta vs tors. theta energy: -43.407 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 376 Temperature: 0.950000 Total energy: -556.834860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.834860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.834860 (E_RNA) where: Base-Base interactions energy: -397.810 where: short stacking energy: -153.658 Base-Backbone interact. energy: 1.450 local terms energy: -160.475063 where: bonds (distance) C4'-P energy: -38.262 bonds (distance) P-C4' energy: -14.508 flat angles C4'-P-C4' energy: -34.234 flat angles P-C4'-P energy: -28.712 tors. eta vs tors. theta energy: -44.759 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 376 Temperature: 1.000000 Total energy: -565.106015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.106015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.106015 (E_RNA) where: Base-Base interactions energy: -412.199 where: short stacking energy: -153.496 Base-Backbone interact. energy: 1.868 local terms energy: -154.775200 where: bonds (distance) C4'-P energy: -37.869 bonds (distance) P-C4' energy: -14.346 flat angles C4'-P-C4' energy: -32.728 flat angles P-C4'-P energy: -27.763 tors. eta vs tors. theta energy: -42.069 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 376 Temperature: 1.050000 Total energy: -553.828554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.828554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.828554 (E_RNA) where: Base-Base interactions energy: -393.697 where: short stacking energy: -155.018 Base-Backbone interact. energy: 0.358 local terms energy: -160.489137 where: bonds (distance) C4'-P energy: -39.049 bonds (distance) P-C4' energy: -12.690 flat angles C4'-P-C4' energy: -35.849 flat angles P-C4'-P energy: -29.803 tors. eta vs tors. theta energy: -43.098 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 376 Temperature: 1.100000 Total energy: -550.877599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.877599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.877599 (E_RNA) where: Base-Base interactions energy: -391.104 where: short stacking energy: -149.581 Base-Backbone interact. energy: 1.380 local terms energy: -161.154220 where: bonds (distance) C4'-P energy: -38.262 bonds (distance) P-C4' energy: -15.163 flat angles C4'-P-C4' energy: -35.839 flat angles P-C4'-P energy: -28.960 tors. eta vs tors. theta energy: -42.930 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 376 Temperature: 1.150000 Total energy: -544.097331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.097331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.097331 (E_RNA) where: Base-Base interactions energy: -388.717 where: short stacking energy: -151.435 Base-Backbone interact. energy: 1.347 local terms energy: -156.726522 where: bonds (distance) C4'-P energy: -37.389 bonds (distance) P-C4' energy: -14.973 flat angles C4'-P-C4' energy: -34.489 flat angles P-C4'-P energy: -27.566 tors. eta vs tors. theta energy: -42.308 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 376 Temperature: 1.200000 Total energy: -545.394225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.394225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.394225 (E_RNA) where: Base-Base interactions energy: -390.669 where: short stacking energy: -148.745 Base-Backbone interact. energy: 1.452 local terms energy: -156.177216 where: bonds (distance) C4'-P energy: -39.031 bonds (distance) P-C4' energy: -14.734 flat angles C4'-P-C4' energy: -34.985 flat angles P-C4'-P energy: -26.692 tors. eta vs tors. theta energy: -40.736 Dist. restrs. and SS energy: 0.000 (S_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: 376 Temperature: 1.250000 Total energy: -542.983405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.983405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.983405 (E_RNA) where: Base-Base interactions energy: -389.496 where: short stacking energy: -148.661 Base-Backbone interact. energy: 1.452 local terms energy: -154.938656 where: bonds (distance) C4'-P energy: -37.671 bonds (distance) P-C4' energy: -15.166 flat angles C4'-P-C4' energy: -35.310 flat angles P-C4'-P energy: -25.540 tors. eta vs tors. theta energy: -41.251 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 376 Temperature: 1.300000 Total energy: -543.936096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.936096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.936096 (E_RNA) where: Base-Base interactions energy: -388.202 where: short stacking energy: -150.083 Base-Backbone interact. energy: 0.889 local terms energy: -156.623245 where: bonds (distance) C4'-P energy: -35.533 bonds (distance) P-C4' energy: -14.638 flat angles C4'-P-C4' energy: -35.930 flat angles P-C4'-P energy: -27.073 tors. eta vs tors. theta energy: -43.448 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 376 Temperature: 1.350000 Total energy: -540.220810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.220810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.220810 (E_RNA) where: Base-Base interactions energy: -385.396 where: short stacking energy: -143.373 Base-Backbone interact. energy: 1.388 local terms energy: -156.212483 where: bonds (distance) C4'-P energy: -39.023 bonds (distance) P-C4' energy: -12.976 flat angles C4'-P-C4' energy: -35.779 flat angles P-C4'-P energy: -27.870 tors. eta vs tors. theta energy: -40.564 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 377 Temperature: 0.900000 Total energy: -554.237050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.237050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.237050 (E_RNA) where: Base-Base interactions energy: -393.907 where: short stacking energy: -154.949 Base-Backbone interact. energy: 1.407 local terms energy: -161.736362 where: bonds (distance) C4'-P energy: -39.868 bonds (distance) P-C4' energy: -15.421 flat angles C4'-P-C4' energy: -36.715 flat angles P-C4'-P energy: -26.578 tors. eta vs tors. theta energy: -43.155 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 377 Temperature: 0.950000 Total energy: -568.945902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.945902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.945902 (E_RNA) where: Base-Base interactions energy: -411.599 where: short stacking energy: -149.767 Base-Backbone interact. energy: 1.805 local terms energy: -159.151742 where: bonds (distance) C4'-P energy: -37.558 bonds (distance) P-C4' energy: -15.166 flat angles C4'-P-C4' energy: -35.963 flat angles P-C4'-P energy: -28.731 tors. eta vs tors. theta energy: -41.733 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 377 Temperature: 1.000000 Total energy: -554.575592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.575592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.575592 (E_RNA) where: Base-Base interactions energy: -395.014 where: short stacking energy: -150.061 Base-Backbone interact. energy: 1.320 local terms energy: -160.880897 where: bonds (distance) C4'-P energy: -38.751 bonds (distance) P-C4' energy: -14.638 flat angles C4'-P-C4' energy: -36.009 flat angles P-C4'-P energy: -28.801 tors. eta vs tors. theta energy: -42.682 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 377 Temperature: 1.050000 Total energy: -556.235495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.235495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.235495 (E_RNA) where: Base-Base interactions energy: -393.263 where: short stacking energy: -156.857 Base-Backbone interact. energy: 0.816 local terms energy: -163.787738 where: bonds (distance) C4'-P energy: -38.100 bonds (distance) P-C4' energy: -14.638 flat angles C4'-P-C4' energy: -34.452 flat angles P-C4'-P energy: -29.811 tors. eta vs tors. theta energy: -46.786 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 377 Temperature: 1.100000 Total energy: -546.664656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.664656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.664656 (E_RNA) where: Base-Base interactions energy: -386.471 where: short stacking energy: -149.164 Base-Backbone interact. energy: -0.151 local terms energy: -160.042439 where: bonds (distance) C4'-P energy: -39.111 bonds (distance) P-C4' energy: -14.343 flat angles C4'-P-C4' energy: -34.808 flat angles P-C4'-P energy: -29.783 tors. eta vs tors. theta energy: -41.997 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 377 Temperature: 1.150000 Total energy: -547.209698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.209698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.209698 (E_RNA) where: Base-Base interactions energy: -392.281 where: short stacking energy: -148.816 Base-Backbone interact. energy: 1.371 local terms energy: -156.299917 where: bonds (distance) C4'-P energy: -39.583 bonds (distance) P-C4' energy: -15.392 flat angles C4'-P-C4' energy: -33.856 flat angles P-C4'-P energy: -26.803 tors. eta vs tors. theta energy: -40.665 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 377 Temperature: 1.200000 Total energy: -552.957534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.957534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.957534 (E_RNA) where: Base-Base interactions energy: -394.271 where: short stacking energy: -154.013 Base-Backbone interact. energy: 1.451 local terms energy: -160.137427 where: bonds (distance) C4'-P energy: -36.677 bonds (distance) P-C4' energy: -14.967 flat angles C4'-P-C4' energy: -35.446 flat angles P-C4'-P energy: -26.797 tors. eta vs tors. theta energy: -46.251 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 377 Temperature: 1.250000 Total energy: -542.156500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.156500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.156500 (E_RNA) where: Base-Base interactions energy: -386.766 where: short stacking energy: -148.042 Base-Backbone interact. energy: 1.442 local terms energy: -156.832076 where: bonds (distance) C4'-P energy: -38.345 bonds (distance) P-C4' energy: -14.902 flat angles C4'-P-C4' energy: -33.103 flat angles P-C4'-P energy: -27.082 tors. eta vs tors. theta energy: -43.401 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 377 Temperature: 1.300000 Total energy: -552.495938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.495938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.495938 (E_RNA) where: Base-Base interactions energy: -391.668 where: short stacking energy: -155.340 Base-Backbone interact. energy: 1.272 local terms energy: -162.100010 where: bonds (distance) C4'-P energy: -36.705 bonds (distance) P-C4' energy: -14.927 flat angles C4'-P-C4' energy: -33.616 flat angles P-C4'-P energy: -29.923 tors. eta vs tors. theta energy: -46.929 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 377 Temperature: 1.350000 Total energy: -537.519019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.519019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.519019 (E_RNA) where: Base-Base interactions energy: -382.189 where: short stacking energy: -138.223 Base-Backbone interact. energy: 1.365 local terms energy: -156.694858 where: bonds (distance) C4'-P energy: -37.202 bonds (distance) P-C4' energy: -13.638 flat angles C4'-P-C4' energy: -35.469 flat angles P-C4'-P energy: -28.586 tors. eta vs tors. theta energy: -41.799 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 378 Temperature: 0.900000 Total energy: -567.206710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.206710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.206710 (E_RNA) where: Base-Base interactions energy: -413.233 where: short stacking energy: -153.621 Base-Backbone interact. energy: 2.407 local terms energy: -156.381314 where: bonds (distance) C4'-P energy: -39.023 bonds (distance) P-C4' energy: -13.014 flat angles C4'-P-C4' energy: -35.233 flat angles P-C4'-P energy: -27.264 tors. eta vs tors. theta energy: -41.848 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 378 Temperature: 0.950000 Total energy: -552.230108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.230108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.230108 (E_RNA) where: Base-Base interactions energy: -391.906 where: short stacking energy: -154.821 Base-Backbone interact. energy: 1.349 local terms energy: -161.673945 where: bonds (distance) C4'-P energy: -39.405 bonds (distance) P-C4' energy: -15.417 flat angles C4'-P-C4' energy: -35.619 flat angles P-C4'-P energy: -27.917 tors. eta vs tors. theta energy: -43.316 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 378 Temperature: 1.000000 Total energy: -558.062090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.062090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.062090 (E_RNA) where: Base-Base interactions energy: -399.322 where: short stacking energy: -146.428 Base-Backbone interact. energy: 1.308 local terms energy: -160.048166 where: bonds (distance) C4'-P energy: -38.614 bonds (distance) P-C4' energy: -15.160 flat angles C4'-P-C4' energy: -36.484 flat angles P-C4'-P energy: -27.949 tors. eta vs tors. theta energy: -41.842 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 378 Temperature: 1.050000 Total energy: -556.933556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.933556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.933556 (E_RNA) where: Base-Base interactions energy: -392.388 where: short stacking energy: -153.349 Base-Backbone interact. energy: 1.425 local terms energy: -165.970368 where: bonds (distance) C4'-P energy: -39.028 bonds (distance) P-C4' energy: -15.417 flat angles C4'-P-C4' energy: -35.861 flat angles P-C4'-P energy: -28.613 tors. eta vs tors. theta energy: -47.051 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 378 Temperature: 1.100000 Total energy: -547.949244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.949244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.949244 (E_RNA) where: Base-Base interactions energy: -394.347 where: short stacking energy: -147.213 Base-Backbone interact. energy: 0.823 local terms energy: -154.425737 where: bonds (distance) C4'-P energy: -38.378 bonds (distance) P-C4' energy: -12.747 flat angles C4'-P-C4' energy: -35.569 flat angles P-C4'-P energy: -28.636 tors. eta vs tors. theta energy: -39.096 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 378 Temperature: 1.150000 Total energy: -542.482786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.482786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.482786 (E_RNA) where: Base-Base interactions energy: -384.789 where: short stacking energy: -151.642 Base-Backbone interact. energy: 1.387 local terms energy: -159.080760 where: bonds (distance) C4'-P energy: -36.147 bonds (distance) P-C4' energy: -15.160 flat angles C4'-P-C4' energy: -36.627 flat angles P-C4'-P energy: -29.057 tors. eta vs tors. theta energy: -42.091 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 378 Temperature: 1.200000 Total energy: -546.596389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.596389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.596389 (E_RNA) where: Base-Base interactions energy: -387.692 where: short stacking energy: -153.741 Base-Backbone interact. energy: 1.242 local terms energy: -160.146291 where: bonds (distance) C4'-P energy: -39.876 bonds (distance) P-C4' energy: -14.638 flat angles C4'-P-C4' energy: -35.119 flat angles P-C4'-P energy: -27.614 tors. eta vs tors. theta energy: -42.899 Dist. restrs. and SS energy: 0.000 (S_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: 378 Temperature: 1.250000 Total energy: -555.066152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.066152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.066152 (E_RNA) where: Base-Base interactions energy: -395.621 where: short stacking energy: -152.830 Base-Backbone interact. energy: -0.091 local terms energy: -159.354400 where: bonds (distance) C4'-P energy: -40.100 bonds (distance) P-C4' energy: -14.963 flat angles C4'-P-C4' energy: -33.820 flat angles P-C4'-P energy: -26.967 tors. eta vs tors. theta energy: -43.504 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 378 Temperature: 1.300000 Total energy: -547.612539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.612539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.612539 (E_RNA) where: Base-Base interactions energy: -390.630 where: short stacking energy: -153.148 Base-Backbone interact. energy: 0.575 local terms energy: -157.557459 where: bonds (distance) C4'-P energy: -37.496 bonds (distance) P-C4' energy: -14.716 flat angles C4'-P-C4' energy: -34.720 flat angles P-C4'-P energy: -27.332 tors. eta vs tors. theta energy: -43.293 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 378 Temperature: 1.350000 Total energy: -547.541655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.541655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.541655 (E_RNA) where: Base-Base interactions energy: -391.538 where: short stacking energy: -150.365 Base-Backbone interact. energy: 1.520 local terms energy: -157.523024 where: bonds (distance) C4'-P energy: -38.209 bonds (distance) P-C4' energy: -14.967 flat angles C4'-P-C4' energy: -35.439 flat angles P-C4'-P energy: -27.475 tors. eta vs tors. theta energy: -41.434 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 379 Temperature: 0.900000 Total energy: -567.126550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.126550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.126550 (E_RNA) where: Base-Base interactions energy: -411.574 where: short stacking energy: -151.019 Base-Backbone interact. energy: 1.833 local terms energy: -157.385945 where: bonds (distance) C4'-P energy: -38.792 bonds (distance) P-C4' energy: -14.085 flat angles C4'-P-C4' energy: -33.211 flat angles P-C4'-P energy: -29.593 tors. eta vs tors. theta energy: -41.705 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 379 Temperature: 0.950000 Total energy: -545.716487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.716487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.716487 (E_RNA) where: Base-Base interactions energy: -387.386 where: short stacking energy: -148.346 Base-Backbone interact. energy: 1.450 local terms energy: -159.780608 where: bonds (distance) C4'-P energy: -38.817 bonds (distance) P-C4' energy: -15.414 flat angles C4'-P-C4' energy: -35.579 flat angles P-C4'-P energy: -29.296 tors. eta vs tors. theta energy: -40.675 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 379 Temperature: 1.000000 Total energy: -552.855372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.855372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.855372 (E_RNA) where: Base-Base interactions energy: -392.620 where: short stacking energy: -155.091 Base-Backbone interact. energy: 1.429 local terms energy: -161.664635 where: bonds (distance) C4'-P energy: -39.893 bonds (distance) P-C4' energy: -13.856 flat angles C4'-P-C4' energy: -36.102 flat angles P-C4'-P energy: -29.810 tors. eta vs tors. theta energy: -42.003 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 379 Temperature: 1.050000 Total energy: -552.216556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.216556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.216556 (E_RNA) where: Base-Base interactions energy: -396.189 where: short stacking energy: -154.740 Base-Backbone interact. energy: 1.134 local terms energy: -157.161897 where: bonds (distance) C4'-P energy: -38.163 bonds (distance) P-C4' energy: -14.734 flat angles C4'-P-C4' energy: -33.555 flat angles P-C4'-P energy: -26.407 tors. eta vs tors. theta energy: -44.303 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 379 Temperature: 1.100000 Total energy: -551.911098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.911098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.911098 (E_RNA) where: Base-Base interactions energy: -393.260 where: short stacking energy: -153.634 Base-Backbone interact. energy: 1.451 local terms energy: -160.101984 where: bonds (distance) C4'-P energy: -38.047 bonds (distance) P-C4' energy: -15.156 flat angles C4'-P-C4' energy: -35.910 flat angles P-C4'-P energy: -27.657 tors. eta vs tors. theta energy: -43.331 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 379 Temperature: 1.150000 Total energy: -536.591397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.591397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.591397 (E_RNA) where: Base-Base interactions energy: -385.602 where: short stacking energy: -148.523 Base-Backbone interact. energy: 2.583 local terms energy: -153.572424 where: bonds (distance) C4'-P energy: -38.845 bonds (distance) P-C4' energy: -14.433 flat angles C4'-P-C4' energy: -34.427 flat angles P-C4'-P energy: -27.887 tors. eta vs tors. theta energy: -37.979 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 379 Temperature: 1.200000 Total energy: -552.920399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.920399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.920399 (E_RNA) where: Base-Base interactions energy: -393.156 where: short stacking energy: -154.213 Base-Backbone interact. energy: 1.452 local terms energy: -161.216028 where: bonds (distance) C4'-P energy: -37.753 bonds (distance) P-C4' energy: -14.473 flat angles C4'-P-C4' energy: -35.606 flat angles P-C4'-P energy: -28.575 tors. eta vs tors. theta energy: -44.809 Dist. restrs. and SS energy: 0.000 (S_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: 379 Temperature: 1.250000 Total energy: -547.050677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.050677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.050677 (E_RNA) where: Base-Base interactions energy: -391.653 where: short stacking energy: -145.319 Base-Backbone interact. energy: 1.439 local terms energy: -156.835780 where: bonds (distance) C4'-P energy: -38.808 bonds (distance) P-C4' energy: -11.795 flat angles C4'-P-C4' energy: -34.867 flat angles P-C4'-P energy: -28.129 tors. eta vs tors. theta energy: -43.237 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 379 Temperature: 1.300000 Total energy: -538.829585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.829585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.829585 (E_RNA) where: Base-Base interactions energy: -388.291 where: short stacking energy: -148.386 Base-Backbone interact. energy: 1.309 local terms energy: -151.847821 where: bonds (distance) C4'-P energy: -34.308 bonds (distance) P-C4' energy: -14.709 flat angles C4'-P-C4' energy: -36.215 flat angles P-C4'-P energy: -26.621 tors. eta vs tors. theta energy: -39.994 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 379 Temperature: 1.350000 Total energy: -540.446916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.446916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.446916 (E_RNA) where: Base-Base interactions energy: -387.109 where: short stacking energy: -147.052 Base-Backbone interact. energy: 1.447 local terms energy: -154.784298 where: bonds (distance) C4'-P energy: -39.475 bonds (distance) P-C4' energy: -14.350 flat angles C4'-P-C4' energy: -36.484 flat angles P-C4'-P energy: -21.547 tors. eta vs tors. theta energy: -42.929 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 380 Temperature: 0.900000 Total energy: -570.162356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.162356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.162356 (E_RNA) where: Base-Base interactions energy: -416.120 where: short stacking energy: -155.097 Base-Backbone interact. energy: 2.310 local terms energy: -156.352460 where: bonds (distance) C4'-P energy: -38.578 bonds (distance) P-C4' energy: -12.648 flat angles C4'-P-C4' energy: -35.741 flat angles P-C4'-P energy: -27.853 tors. eta vs tors. theta energy: -41.533 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 380 Temperature: 0.950000 Total energy: -553.449341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.449341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.449341 (E_RNA) where: Base-Base interactions energy: -393.025 where: short stacking energy: -149.357 Base-Backbone interact. energy: 1.445 local terms energy: -161.869912 where: bonds (distance) C4'-P energy: -39.769 bonds (distance) P-C4' energy: -15.188 flat angles C4'-P-C4' energy: -35.984 flat angles P-C4'-P energy: -28.776 tors. eta vs tors. theta energy: -42.154 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 380 Temperature: 1.000000 Total energy: -560.607364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.607364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.607364 (E_RNA) where: Base-Base interactions energy: -399.743 where: short stacking energy: -156.020 Base-Backbone interact. energy: 1.431 local terms energy: -162.295939 where: bonds (distance) C4'-P energy: -39.769 bonds (distance) P-C4' energy: -14.110 flat angles C4'-P-C4' energy: -35.117 flat angles P-C4'-P energy: -29.692 tors. eta vs tors. theta energy: -43.608 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 380 Temperature: 1.050000 Total energy: -555.073163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.073163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.073163 (E_RNA) where: Base-Base interactions energy: -395.196 where: short stacking energy: -155.698 Base-Backbone interact. energy: 1.331 local terms energy: -161.208113 where: bonds (distance) C4'-P energy: -38.791 bonds (distance) P-C4' energy: -15.399 flat angles C4'-P-C4' energy: -36.310 flat angles P-C4'-P energy: -27.479 tors. eta vs tors. theta energy: -43.229 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 380 Temperature: 1.100000 Total energy: -544.943282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.943282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.943282 (E_RNA) where: Base-Base interactions energy: -386.859 where: short stacking energy: -149.744 Base-Backbone interact. energy: 1.404 local terms energy: -159.487769 where: bonds (distance) C4'-P energy: -39.574 bonds (distance) P-C4' energy: -14.709 flat angles C4'-P-C4' energy: -36.972 flat angles P-C4'-P energy: -26.066 tors. eta vs tors. theta energy: -42.166 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 380 Temperature: 1.150000 Total energy: -549.085372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.085372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.085372 (E_RNA) where: Base-Base interactions energy: -390.799 where: short stacking energy: -153.205 Base-Backbone interact. energy: 1.455 local terms energy: -159.741205 where: bonds (distance) C4'-P energy: -38.482 bonds (distance) P-C4' energy: -15.156 flat angles C4'-P-C4' energy: -35.995 flat angles P-C4'-P energy: -25.704 tors. eta vs tors. theta energy: -44.405 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 380 Temperature: 1.200000 Total energy: -551.815783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.815783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.815783 (E_RNA) where: Base-Base interactions energy: -393.594 where: short stacking energy: -152.445 Base-Backbone interact. energy: 1.403 local terms energy: -159.624420 where: bonds (distance) C4'-P energy: -38.630 bonds (distance) P-C4' energy: -14.973 flat angles C4'-P-C4' energy: -34.281 flat angles P-C4'-P energy: -28.053 tors. eta vs tors. theta energy: -43.687 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 380 Temperature: 1.250000 Total energy: -549.047243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.047243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.047243 (E_RNA) where: Base-Base interactions energy: -392.004 where: short stacking energy: -152.187 Base-Backbone interact. energy: 1.237 local terms energy: -158.279965 where: bonds (distance) C4'-P energy: -38.684 bonds (distance) P-C4' energy: -14.709 flat angles C4'-P-C4' energy: -32.893 flat angles P-C4'-P energy: -29.048 tors. eta vs tors. theta energy: -42.946 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 380 Temperature: 1.300000 Total energy: -548.242697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.242697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.242697 (E_RNA) where: Base-Base interactions energy: -390.766 where: short stacking energy: -148.142 Base-Backbone interact. energy: 1.335 local terms energy: -158.811723 where: bonds (distance) C4'-P energy: -39.003 bonds (distance) P-C4' energy: -14.343 flat angles C4'-P-C4' energy: -35.291 flat angles P-C4'-P energy: -28.881 tors. eta vs tors. theta energy: -41.293 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 380 Temperature: 1.350000 Total energy: -551.535437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.535437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.535437 (E_RNA) where: Base-Base interactions energy: -398.162 where: short stacking energy: -144.103 Base-Backbone interact. energy: 1.314 local terms energy: -154.688008 where: bonds (distance) C4'-P energy: -39.023 bonds (distance) P-C4' energy: -12.424 flat angles C4'-P-C4' energy: -32.553 flat angles P-C4'-P energy: -28.956 tors. eta vs tors. theta energy: -41.732 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 381 Temperature: 0.900000 Total energy: -565.229689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.229689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.229689 (E_RNA) where: Base-Base interactions energy: -411.594 where: short stacking energy: -148.861 Base-Backbone interact. energy: 1.520 local terms energy: -155.155319 where: bonds (distance) C4'-P energy: -38.845 bonds (distance) P-C4' energy: -15.647 flat angles C4'-P-C4' energy: -31.577 flat angles P-C4'-P energy: -28.833 tors. eta vs tors. theta energy: -40.253 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 381 Temperature: 0.950000 Total energy: -558.885127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.885127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.885127 (E_RNA) where: Base-Base interactions energy: -393.740 where: short stacking energy: -156.966 Base-Backbone interact. energy: -0.850 local terms energy: -164.295258 where: bonds (distance) C4'-P energy: -39.263 bonds (distance) P-C4' energy: -14.194 flat angles C4'-P-C4' energy: -35.462 flat angles P-C4'-P energy: -28.986 tors. eta vs tors. theta energy: -46.390 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 381 Temperature: 1.000000 Total energy: -560.704742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.704742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.704742 (E_RNA) where: Base-Base interactions energy: -400.537 where: short stacking energy: -154.790 Base-Backbone interact. energy: 1.095 local terms energy: -161.262608 where: bonds (distance) C4'-P energy: -38.080 bonds (distance) P-C4' energy: -15.156 flat angles C4'-P-C4' energy: -35.836 flat angles P-C4'-P energy: -29.184 tors. eta vs tors. theta energy: -43.007 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 381 Temperature: 1.050000 Total energy: -548.303617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.303617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.303617 (E_RNA) where: Base-Base interactions energy: -391.773 where: short stacking energy: -153.963 Base-Backbone interact. energy: 1.399 local terms energy: -157.929305 where: bonds (distance) C4'-P energy: -38.552 bonds (distance) P-C4' energy: -12.753 flat angles C4'-P-C4' energy: -33.720 flat angles P-C4'-P energy: -27.771 tors. eta vs tors. theta energy: -45.134 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 381 Temperature: 1.100000 Total energy: -545.389412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.389412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.389412 (E_RNA) where: Base-Base interactions energy: -390.394 where: short stacking energy: -152.170 Base-Backbone interact. energy: 1.440 local terms energy: -156.435573 where: bonds (distance) C4'-P energy: -35.526 bonds (distance) P-C4' energy: -14.047 flat angles C4'-P-C4' energy: -35.438 flat angles P-C4'-P energy: -28.083 tors. eta vs tors. theta energy: -43.342 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 381 Temperature: 1.150000 Total energy: -548.214157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.214157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.214157 (E_RNA) where: Base-Base interactions energy: -389.073 where: short stacking energy: -153.808 Base-Backbone interact. energy: 1.390 local terms energy: -160.531573 where: bonds (distance) C4'-P energy: -39.128 bonds (distance) P-C4' energy: -12.694 flat angles C4'-P-C4' energy: -35.734 flat angles P-C4'-P energy: -28.499 tors. eta vs tors. theta energy: -44.477 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 381 Temperature: 1.200000 Total energy: -552.324033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.324033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.324033 (E_RNA) where: Base-Base interactions energy: -390.221 where: short stacking energy: -156.053 Base-Backbone interact. energy: 1.401 local terms energy: -163.504527 where: bonds (distance) C4'-P energy: -38.286 bonds (distance) P-C4' energy: -14.286 flat angles C4'-P-C4' energy: -36.217 flat angles P-C4'-P energy: -29.773 tors. eta vs tors. theta energy: -44.942 Dist. restrs. and SS energy: 0.000 (S_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: 381 Temperature: 1.250000 Total energy: -543.186113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.186113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.186113 (E_RNA) where: Base-Base interactions energy: -389.755 where: short stacking energy: -151.663 Base-Backbone interact. energy: 0.953 local terms energy: -154.384664 where: bonds (distance) C4'-P energy: -37.488 bonds (distance) P-C4' energy: -14.930 flat angles C4'-P-C4' energy: -34.498 flat angles P-C4'-P energy: -26.726 tors. eta vs tors. theta energy: -40.742 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 381 Temperature: 1.300000 Total energy: -546.932266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.932266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.932266 (E_RNA) where: Base-Base interactions energy: -387.409 where: short stacking energy: -153.650 Base-Backbone interact. energy: 1.457 local terms energy: -160.980749 where: bonds (distance) C4'-P energy: -37.360 bonds (distance) P-C4' energy: -15.396 flat angles C4'-P-C4' energy: -33.157 flat angles P-C4'-P energy: -28.760 tors. eta vs tors. theta energy: -46.308 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 381 Temperature: 1.350000 Total energy: -541.583056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.583056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.583056 (E_RNA) where: Base-Base interactions energy: -387.031 where: short stacking energy: -143.129 Base-Backbone interact. energy: 1.329 local terms energy: -155.881216 where: bonds (distance) C4'-P energy: -37.248 bonds (distance) P-C4' energy: -14.218 flat angles C4'-P-C4' energy: -34.975 flat angles P-C4'-P energy: -27.216 tors. eta vs tors. theta energy: -42.224 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 382 Temperature: 0.900000 Total energy: -555.034426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.034426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.034426 (E_RNA) where: Base-Base interactions energy: -396.106 where: short stacking energy: -153.531 Base-Backbone interact. energy: 1.447 local terms energy: -160.375112 where: bonds (distance) C4'-P energy: -38.444 bonds (distance) P-C4' energy: -15.431 flat angles C4'-P-C4' energy: -35.917 flat angles P-C4'-P energy: -28.349 tors. eta vs tors. theta energy: -42.234 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 382 Temperature: 0.950000 Total energy: -559.207479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.207479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.207479 (E_RNA) where: Base-Base interactions energy: -397.605 where: short stacking energy: -150.643 Base-Backbone interact. energy: 1.426 local terms energy: -163.028683 where: bonds (distance) C4'-P energy: -39.181 bonds (distance) P-C4' energy: -15.414 flat angles C4'-P-C4' energy: -36.285 flat angles P-C4'-P energy: -27.871 tors. eta vs tors. theta energy: -44.278 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 382 Temperature: 1.000000 Total energy: -552.183674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.183674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.183674 (E_RNA) where: Base-Base interactions energy: -391.355 where: short stacking energy: -154.691 Base-Backbone interact. energy: 1.419 local terms energy: -162.248477 where: bonds (distance) C4'-P energy: -39.769 bonds (distance) P-C4' energy: -14.617 flat angles C4'-P-C4' energy: -36.343 flat angles P-C4'-P energy: -27.799 tors. eta vs tors. theta energy: -43.720 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 382 Temperature: 1.050000 Total energy: -548.985033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.985033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.985033 (E_RNA) where: Base-Base interactions energy: -392.628 where: short stacking energy: -149.969 Base-Backbone interact. energy: 1.449 local terms energy: -157.805682 where: bonds (distance) C4'-P energy: -38.721 bonds (distance) P-C4' energy: -14.243 flat angles C4'-P-C4' energy: -36.314 flat angles P-C4'-P energy: -28.225 tors. eta vs tors. theta energy: -40.302 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 382 Temperature: 1.100000 Total energy: -558.030514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.030514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.030514 (E_RNA) where: Base-Base interactions energy: -395.622 where: short stacking energy: -151.742 Base-Backbone interact. energy: 1.448 local terms energy: -163.857041 where: bonds (distance) C4'-P energy: -38.995 bonds (distance) P-C4' energy: -15.399 flat angles C4'-P-C4' energy: -36.586 flat angles P-C4'-P energy: -29.619 tors. eta vs tors. theta energy: -43.257 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 382 Temperature: 1.150000 Total energy: -545.792159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.792159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.792159 (E_RNA) where: Base-Base interactions energy: -387.499 where: short stacking energy: -152.666 Base-Backbone interact. energy: 1.444 local terms energy: -159.737395 where: bonds (distance) C4'-P energy: -39.893 bonds (distance) P-C4' energy: -14.346 flat angles C4'-P-C4' energy: -36.003 flat angles P-C4'-P energy: -27.194 tors. eta vs tors. theta energy: -42.301 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 382 Temperature: 1.200000 Total energy: -552.460469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.460469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.460469 (E_RNA) where: Base-Base interactions energy: -389.097 where: short stacking energy: -154.330 Base-Backbone interact. energy: 0.432 local terms energy: -163.795576 where: bonds (distance) C4'-P energy: -38.635 bonds (distance) P-C4' energy: -15.160 flat angles C4'-P-C4' energy: -35.911 flat angles P-C4'-P energy: -28.462 tors. eta vs tors. theta energy: -45.628 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. 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: -546.751018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.751018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.751018 (E_RNA) where: Base-Base interactions energy: -390.364 where: short stacking energy: -148.480 Base-Backbone interact. energy: 1.446 local terms energy: -157.832603 where: bonds (distance) C4'-P energy: -39.591 bonds (distance) P-C4' energy: -15.163 flat angles C4'-P-C4' energy: -36.409 flat angles P-C4'-P energy: -25.345 tors. eta vs tors. theta energy: -41.325 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 382 Temperature: 1.300000 Total energy: -545.721809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.721809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.721809 (E_RNA) where: Base-Base interactions energy: -390.973 where: short stacking energy: -143.160 Base-Backbone interact. energy: 1.346 local terms energy: -156.094888 where: bonds (distance) C4'-P energy: -37.193 bonds (distance) P-C4' energy: -14.730 flat angles C4'-P-C4' energy: -33.446 flat angles P-C4'-P energy: -28.430 tors. eta vs tors. theta energy: -42.295 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 382 Temperature: 1.350000 Total energy: -545.799872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.799872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.799872 (E_RNA) where: Base-Base interactions energy: -383.455 where: short stacking energy: -148.169 Base-Backbone interact. energy: 1.242 local terms energy: -163.586618 where: bonds (distance) C4'-P energy: -38.622 bonds (distance) P-C4' energy: -14.691 flat angles C4'-P-C4' energy: -35.853 flat angles P-C4'-P energy: -29.820 tors. eta vs tors. theta energy: -44.601 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 383 Temperature: 0.900000 Total energy: -562.187887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.187887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.187887 (E_RNA) where: Base-Base interactions energy: -403.981 where: short stacking energy: -149.562 Base-Backbone interact. energy: 1.355 local terms energy: -159.561792 where: bonds (distance) C4'-P energy: -39.753 bonds (distance) P-C4' energy: -14.283 flat angles C4'-P-C4' energy: -36.172 flat angles P-C4'-P energy: -27.223 tors. eta vs tors. theta energy: -42.131 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 383 Temperature: 0.950000 Total energy: -550.759842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.759842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.759842 (E_RNA) where: Base-Base interactions energy: -392.744 where: short stacking energy: -148.620 Base-Backbone interact. energy: 1.443 local terms energy: -159.458174 where: bonds (distance) C4'-P energy: -39.475 bonds (distance) P-C4' energy: -14.114 flat angles C4'-P-C4' energy: -35.130 flat angles P-C4'-P energy: -27.649 tors. eta vs tors. theta energy: -43.090 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 383 Temperature: 1.000000 Total energy: -553.482093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.482093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.482093 (E_RNA) where: Base-Base interactions energy: -390.303 where: short stacking energy: -153.921 Base-Backbone interact. energy: 1.400 local terms energy: -164.579719 where: bonds (distance) C4'-P energy: -39.173 bonds (distance) P-C4' energy: -14.706 flat angles C4'-P-C4' energy: -35.830 flat angles P-C4'-P energy: -28.188 tors. eta vs tors. theta energy: -46.682 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 383 Temperature: 1.050000 Total energy: -552.168605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.168605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.168605 (E_RNA) where: Base-Base interactions energy: -398.562 where: short stacking energy: -145.855 Base-Backbone interact. energy: 0.842 local terms energy: -154.448592 where: bonds (distance) C4'-P energy: -39.173 bonds (distance) P-C4' energy: -14.117 flat angles C4'-P-C4' energy: -34.125 flat angles P-C4'-P energy: -25.802 tors. eta vs tors. theta energy: -41.232 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 383 Temperature: 1.100000 Total energy: -556.279599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.279599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.279599 (E_RNA) where: Base-Base interactions energy: -399.487 where: short stacking energy: -153.023 Base-Backbone interact. energy: 1.445 local terms energy: -158.237683 where: bonds (distance) C4'-P energy: -38.730 bonds (distance) P-C4' energy: -14.902 flat angles C4'-P-C4' energy: -34.023 flat angles P-C4'-P energy: -27.853 tors. eta vs tors. theta energy: -42.731 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 383 Temperature: 1.150000 Total energy: -544.159416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.159416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.159416 (E_RNA) where: Base-Base interactions energy: -387.580 where: short stacking energy: -145.422 Base-Backbone interact. energy: 1.415 local terms energy: -157.994687 where: bonds (distance) C4'-P energy: -37.219 bonds (distance) P-C4' energy: -14.967 flat angles C4'-P-C4' energy: -34.387 flat angles P-C4'-P energy: -29.883 tors. eta vs tors. theta energy: -41.540 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 383 Temperature: 1.200000 Total energy: -547.376704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.376704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.376704 (E_RNA) where: Base-Base interactions energy: -391.798 where: short stacking energy: -142.004 Base-Backbone interact. energy: 1.425 local terms energy: -157.003680 where: bonds (distance) C4'-P energy: -37.525 bonds (distance) P-C4' energy: -15.188 flat angles C4'-P-C4' energy: -35.444 flat angles P-C4'-P energy: -26.929 tors. eta vs tors. theta energy: -41.918 Dist. restrs. and SS energy: 0.000 (S_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: 383 Temperature: 1.250000 Total energy: -547.971566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.971566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.971566 (E_RNA) where: Base-Base interactions energy: -389.963 where: short stacking energy: -151.962 Base-Backbone interact. energy: 1.288 local terms energy: -159.296656 where: bonds (distance) C4'-P energy: -39.281 bonds (distance) P-C4' energy: -14.741 flat angles C4'-P-C4' energy: -35.541 flat angles P-C4'-P energy: -29.127 tors. eta vs tors. theta energy: -40.608 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 383 Temperature: 1.300000 Total energy: -540.330647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.330647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.330647 (E_RNA) where: Base-Base interactions energy: -385.543 where: short stacking energy: -147.421 Base-Backbone interact. energy: 0.248 local terms energy: -155.035616 where: bonds (distance) C4'-P energy: -39.669 bonds (distance) P-C4' energy: -13.166 flat angles C4'-P-C4' energy: -35.219 flat angles P-C4'-P energy: -26.961 tors. eta vs tors. theta energy: -40.021 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 383 Temperature: 1.350000 Total energy: -535.729898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.729898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.729898 (E_RNA) where: Base-Base interactions energy: -380.978 where: short stacking energy: -140.878 Base-Backbone interact. energy: 0.845 local terms energy: -155.596782 where: bonds (distance) C4'-P energy: -39.359 bonds (distance) P-C4' energy: -15.414 flat angles C4'-P-C4' energy: -31.409 flat angles P-C4'-P energy: -27.848 tors. eta vs tors. theta energy: -41.567 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 384 Temperature: 0.900000 Total energy: -560.590920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.590920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.590920 (E_RNA) where: Base-Base interactions energy: -403.964 where: short stacking energy: -148.743 Base-Backbone interact. energy: 1.801 local terms energy: -158.427856 where: bonds (distance) C4'-P energy: -38.602 bonds (distance) P-C4' energy: -15.657 flat angles C4'-P-C4' energy: -35.420 flat angles P-C4'-P energy: -26.695 tors. eta vs tors. theta energy: -42.054 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 384 Temperature: 0.950000 Total energy: -554.240792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.240792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.240792 (E_RNA) where: Base-Base interactions energy: -394.227 where: short stacking energy: -153.721 Base-Backbone interact. energy: 1.396 local terms energy: -161.410280 where: bonds (distance) C4'-P energy: -38.941 bonds (distance) P-C4' energy: -15.421 flat angles C4'-P-C4' energy: -36.373 flat angles P-C4'-P energy: -29.022 tors. eta vs tors. theta energy: -41.654 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 384 Temperature: 1.000000 Total energy: -558.310618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.310618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.310618 (E_RNA) where: Base-Base interactions energy: -398.406 where: short stacking energy: -148.889 Base-Backbone interact. energy: 1.303 local terms energy: -161.206758 where: bonds (distance) C4'-P energy: -39.984 bonds (distance) P-C4' energy: -15.184 flat angles C4'-P-C4' energy: -36.639 flat angles P-C4'-P energy: -28.305 tors. eta vs tors. theta energy: -41.094 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 384 Temperature: 1.050000 Total energy: -551.881283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.881283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.881283 (E_RNA) where: Base-Base interactions energy: -388.798 where: short stacking energy: -153.823 Base-Backbone interact. energy: 1.188 local terms energy: -164.271902 where: bonds (distance) C4'-P energy: -38.312 bonds (distance) P-C4' energy: -14.875 flat angles C4'-P-C4' energy: -35.837 flat angles P-C4'-P energy: -28.315 tors. eta vs tors. theta energy: -46.934 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 384 Temperature: 1.100000 Total energy: -550.925697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.925697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.925697 (E_RNA) where: Base-Base interactions energy: -391.370 where: short stacking energy: -151.474 Base-Backbone interact. energy: 1.385 local terms energy: -160.940815 where: bonds (distance) C4'-P energy: -39.289 bonds (distance) P-C4' energy: -13.393 flat angles C4'-P-C4' energy: -35.970 flat angles P-C4'-P energy: -29.600 tors. eta vs tors. theta energy: -42.689 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 384 Temperature: 1.150000 Total energy: -539.434521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.434521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.434521 (E_RNA) where: Base-Base interactions energy: -384.020 where: short stacking energy: -142.199 Base-Backbone interact. energy: 1.417 local terms energy: -156.831981 where: bonds (distance) C4'-P energy: -39.131 bonds (distance) P-C4' energy: -15.414 flat angles C4'-P-C4' energy: -34.864 flat angles P-C4'-P energy: -28.387 tors. eta vs tors. theta energy: -39.035 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 384 Temperature: 1.200000 Total energy: -543.563854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.563854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.563854 (E_RNA) where: Base-Base interactions energy: -389.974 where: short stacking energy: -149.100 Base-Backbone interact. energy: 4.144 local terms energy: -157.733807 where: bonds (distance) C4'-P energy: -39.111 bonds (distance) P-C4' energy: -12.097 flat angles C4'-P-C4' energy: -35.955 flat angles P-C4'-P energy: -30.221 tors. eta vs tors. theta energy: -40.350 Dist. restrs. and SS energy: 0.000 (S_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: 384 Temperature: 1.250000 Total energy: -554.204998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.204998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.204998 (E_RNA) where: Base-Base interactions energy: -393.278 where: short stacking energy: -152.271 Base-Backbone interact. energy: 1.852 local terms energy: -162.779314 where: bonds (distance) C4'-P energy: -39.868 bonds (distance) P-C4' energy: -14.734 flat angles C4'-P-C4' energy: -34.852 flat angles P-C4'-P energy: -28.690 tors. eta vs tors. theta energy: -44.636 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 384 Temperature: 1.300000 Total energy: -539.359934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.359934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.359934 (E_RNA) where: Base-Base interactions energy: -381.837 where: short stacking energy: -147.400 Base-Backbone interact. energy: 1.378 local terms energy: -158.900461 where: bonds (distance) C4'-P energy: -37.923 bonds (distance) P-C4' energy: -14.114 flat angles C4'-P-C4' energy: -36.277 flat angles P-C4'-P energy: -28.972 tors. eta vs tors. theta energy: -41.615 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 384 Temperature: 1.350000 Total energy: -539.623744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.623744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.623744 (E_RNA) where: Base-Base interactions energy: -384.826 where: short stacking energy: -146.555 Base-Backbone interact. energy: 1.343 local terms energy: -156.140551 where: bonds (distance) C4'-P energy: -38.605 bonds (distance) P-C4' energy: -14.741 flat angles C4'-P-C4' energy: -33.961 flat angles P-C4'-P energy: -28.594 tors. eta vs tors. theta energy: -40.240 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 385 Temperature: 0.900000 Total energy: -557.916643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.916643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.916643 (E_RNA) where: Base-Base interactions energy: -391.931 where: short stacking energy: -156.081 Base-Backbone interact. energy: 1.448 local terms energy: -167.433810 where: bonds (distance) C4'-P energy: -39.653 bonds (distance) P-C4' energy: -15.160 flat angles C4'-P-C4' energy: -36.165 flat angles P-C4'-P energy: -29.501 tors. eta vs tors. theta energy: -46.956 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 385 Temperature: 0.950000 Total energy: -555.024431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.024431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.024431 (E_RNA) where: Base-Base interactions energy: -395.084 where: short stacking energy: -153.683 Base-Backbone interact. energy: 1.332 local terms energy: -161.272944 where: bonds (distance) C4'-P energy: -39.367 bonds (distance) P-C4' energy: -14.476 flat angles C4'-P-C4' energy: -35.804 flat angles P-C4'-P energy: -27.400 tors. eta vs tors. theta energy: -44.225 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 385 Temperature: 1.000000 Total energy: -552.451240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.451240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.451240 (E_RNA) where: Base-Base interactions energy: -392.922 where: short stacking energy: -154.386 Base-Backbone interact. energy: 1.175 local terms energy: -160.704460 where: bonds (distance) C4'-P energy: -39.165 bonds (distance) P-C4' energy: -13.982 flat angles C4'-P-C4' energy: -35.282 flat angles P-C4'-P energy: -29.103 tors. eta vs tors. theta energy: -43.172 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 385 Temperature: 1.050000 Total energy: -558.651737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.651737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.651737 (E_RNA) where: Base-Base interactions energy: -397.946 where: short stacking energy: -154.996 Base-Backbone interact. energy: 0.643 local terms energy: -161.349048 where: bonds (distance) C4'-P energy: -39.591 bonds (distance) P-C4' energy: -15.396 flat angles C4'-P-C4' energy: -33.940 flat angles P-C4'-P energy: -29.334 tors. eta vs tors. theta energy: -43.089 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 385 Temperature: 1.100000 Total energy: -552.155324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.155324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.155324 (E_RNA) where: Base-Base interactions energy: -393.660 where: short stacking energy: -153.884 Base-Backbone interact. energy: 1.424 local terms energy: -159.919377 where: bonds (distance) C4'-P energy: -36.387 bonds (distance) P-C4' energy: -14.343 flat angles C4'-P-C4' energy: -35.735 flat angles P-C4'-P energy: -27.575 tors. eta vs tors. theta energy: -45.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 385 Temperature: 1.150000 Total energy: -557.578902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.578902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.578902 (E_RNA) where: Base-Base interactions energy: -398.901 where: short stacking energy: -154.799 Base-Backbone interact. energy: 0.176 local terms energy: -158.853689 where: bonds (distance) C4'-P energy: -36.399 bonds (distance) P-C4' energy: -13.930 flat angles C4'-P-C4' energy: -35.752 flat angles P-C4'-P energy: -29.201 tors. eta vs tors. theta energy: -43.571 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 385 Temperature: 1.200000 Total energy: -551.218297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.218297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.218297 (E_RNA) where: Base-Base interactions energy: -397.798 where: short stacking energy: -151.316 Base-Backbone interact. energy: 1.410 local terms energy: -154.830223 where: bonds (distance) C4'-P energy: -36.031 bonds (distance) P-C4' energy: -15.417 flat angles C4'-P-C4' energy: -34.603 flat angles P-C4'-P energy: -25.140 tors. eta vs tors. theta energy: -43.639 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 385 Temperature: 1.250000 Total energy: -542.493861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.493861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.493861 (E_RNA) where: Base-Base interactions energy: -387.381 where: short stacking energy: -150.993 Base-Backbone interact. energy: 2.040 local terms energy: -157.152471 where: bonds (distance) C4'-P energy: -35.588 bonds (distance) P-C4' energy: -15.181 flat angles C4'-P-C4' energy: -35.528 flat angles P-C4'-P energy: -27.141 tors. eta vs tors. theta energy: -43.713 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 385 Temperature: 1.300000 Total energy: -546.881895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.881895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.881895 (E_RNA) where: Base-Base interactions energy: -388.338 where: short stacking energy: -145.695 Base-Backbone interact. energy: 1.453 local terms energy: -159.996707 where: bonds (distance) C4'-P energy: -38.382 bonds (distance) P-C4' energy: -14.970 flat angles C4'-P-C4' energy: -36.260 flat angles P-C4'-P energy: -29.394 tors. eta vs tors. theta energy: -40.990 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 385 Temperature: 1.350000 Total energy: -554.512664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.512664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.512664 (E_RNA) where: Base-Base interactions energy: -397.275 where: short stacking energy: -153.911 Base-Backbone interact. energy: 1.729 local terms energy: -158.967030 where: bonds (distance) C4'-P energy: -39.699 bonds (distance) P-C4' energy: -10.693 flat angles C4'-P-C4' energy: -35.779 flat angles P-C4'-P energy: -29.133 tors. eta vs tors. theta energy: -43.663 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 386 Temperature: 0.900000 Total energy: -558.757589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.757589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.757589 (E_RNA) where: Base-Base interactions energy: -396.995 where: short stacking energy: -158.329 Base-Backbone interact. energy: 1.095 local terms energy: -162.857526 where: bonds (distance) C4'-P energy: -37.691 bonds (distance) P-C4' energy: -15.421 flat angles C4'-P-C4' energy: -34.819 flat angles P-C4'-P energy: -29.431 tors. eta vs tors. theta energy: -45.495 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 386 Temperature: 0.950000 Total energy: -556.105988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.105988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.105988 (E_RNA) where: Base-Base interactions energy: -393.837 where: short stacking energy: -155.699 Base-Backbone interact. energy: 1.453 local terms energy: -163.721992 where: bonds (distance) C4'-P energy: -38.010 bonds (distance) P-C4' energy: -14.923 flat angles C4'-P-C4' energy: -36.111 flat angles P-C4'-P energy: -28.319 tors. eta vs tors. theta energy: -46.359 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 386 Temperature: 1.000000 Total energy: -556.961702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.961702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.961702 (E_RNA) where: Base-Base interactions energy: -399.511 where: short stacking energy: -151.844 Base-Backbone interact. energy: 1.222 local terms energy: -158.672170 where: bonds (distance) C4'-P energy: -38.987 bonds (distance) P-C4' energy: -15.414 flat angles C4'-P-C4' energy: -34.395 flat angles P-C4'-P energy: -27.935 tors. eta vs tors. theta energy: -41.941 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 386 Temperature: 1.050000 Total energy: -553.574398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.574398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.574398 (E_RNA) where: Base-Base interactions energy: -393.055 where: short stacking energy: -153.913 Base-Backbone interact. energy: 2.220 local terms energy: -162.739423 where: bonds (distance) C4'-P energy: -39.752 bonds (distance) P-C4' energy: -15.647 flat angles C4'-P-C4' energy: -34.887 flat angles P-C4'-P energy: -29.103 tors. eta vs tors. theta energy: -43.350 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 386 Temperature: 1.100000 Total energy: -551.910839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.910839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.910839 (E_RNA) where: Base-Base interactions energy: -391.533 where: short stacking energy: -151.610 Base-Backbone interact. energy: 0.680 local terms energy: -161.058447 where: bonds (distance) C4'-P energy: -39.876 bonds (distance) P-C4' energy: -15.650 flat angles C4'-P-C4' energy: -35.524 flat angles P-C4'-P energy: -27.449 tors. eta vs tors. theta energy: -42.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 386 Temperature: 1.150000 Total energy: -549.785880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.785880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.785880 (E_RNA) where: Base-Base interactions energy: -390.352 where: short stacking energy: -153.224 Base-Backbone interact. energy: 1.456 local terms energy: -160.890075 where: bonds (distance) C4'-P energy: -38.693 bonds (distance) P-C4' energy: -14.970 flat angles C4'-P-C4' energy: -33.328 flat angles P-C4'-P energy: -29.534 tors. eta vs tors. theta energy: -44.365 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 386 Temperature: 1.200000 Total energy: -544.881967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.881967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.881967 (E_RNA) where: Base-Base interactions energy: -389.973 where: short stacking energy: -145.687 Base-Backbone interact. energy: 1.679 local terms energy: -156.588284 where: bonds (distance) C4'-P energy: -37.922 bonds (distance) P-C4' energy: -15.135 flat angles C4'-P-C4' energy: -34.355 flat angles P-C4'-P energy: -28.322 tors. eta vs tors. theta energy: -40.854 Dist. restrs. and SS energy: 0.000 (S_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: 386 Temperature: 1.250000 Total energy: -551.553285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.553285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.553285 (E_RNA) where: Base-Base interactions energy: -391.942 where: short stacking energy: -156.147 Base-Backbone interact. energy: 1.454 local terms energy: -161.065837 where: bonds (distance) C4'-P energy: -37.992 bonds (distance) P-C4' energy: -14.617 flat angles C4'-P-C4' energy: -33.382 flat angles P-C4'-P energy: -28.281 tors. eta vs tors. theta energy: -46.794 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 386 Temperature: 1.300000 Total energy: -544.607323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.607323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.607323 (E_RNA) where: Base-Base interactions energy: -386.966 where: short stacking energy: -145.120 Base-Backbone interact. energy: 0.682 local terms energy: -158.322972 where: bonds (distance) C4'-P energy: -39.139 bonds (distance) P-C4' energy: -14.476 flat angles C4'-P-C4' energy: -35.533 flat angles P-C4'-P energy: -28.621 tors. eta vs tors. theta energy: -40.554 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 386 Temperature: 1.350000 Total energy: -540.540497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.540497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.540497 (E_RNA) where: Base-Base interactions energy: -385.028 where: short stacking energy: -147.420 Base-Backbone interact. energy: 1.456 local terms energy: -156.968961 where: bonds (distance) C4'-P energy: -38.880 bonds (distance) P-C4' energy: -14.737 flat angles C4'-P-C4' energy: -32.934 flat angles P-C4'-P energy: -25.906 tors. eta vs tors. theta energy: -44.513 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 387 Temperature: 0.900000 Total energy: -557.724917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.724917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.724917 (E_RNA) where: Base-Base interactions energy: -394.651 where: short stacking energy: -158.416 Base-Backbone interact. energy: 1.441 local terms energy: -164.514513 where: bonds (distance) C4'-P energy: -38.863 bonds (distance) P-C4' energy: -15.389 flat angles C4'-P-C4' energy: -34.801 flat angles P-C4'-P energy: -28.546 tors. eta vs tors. theta energy: -46.915 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 387 Temperature: 0.950000 Total energy: -558.688621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.688621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.688621 (E_RNA) where: Base-Base interactions energy: -396.043 where: short stacking energy: -152.931 Base-Backbone interact. energy: 0.198 local terms energy: -162.843391 where: bonds (distance) C4'-P energy: -39.459 bonds (distance) P-C4' energy: -15.647 flat angles C4'-P-C4' energy: -35.655 flat angles P-C4'-P energy: -29.371 tors. eta vs tors. theta energy: -42.712 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 387 Temperature: 1.000000 Total energy: -558.443966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.443966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.443966 (E_RNA) where: Base-Base interactions energy: -397.909 where: short stacking energy: -153.232 Base-Backbone interact. energy: 1.412 local terms energy: -161.947358 where: bonds (distance) C4'-P energy: -38.817 bonds (distance) P-C4' energy: -15.657 flat angles C4'-P-C4' energy: -35.961 flat angles P-C4'-P energy: -28.529 tors. eta vs tors. theta energy: -42.983 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 387 Temperature: 1.050000 Total energy: -551.009385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.009385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.009385 (E_RNA) where: Base-Base interactions energy: -393.549 where: short stacking energy: -152.167 Base-Backbone interact. energy: 1.447 local terms energy: -158.906654 where: bonds (distance) C4'-P energy: -38.170 bonds (distance) P-C4' energy: -15.156 flat angles C4'-P-C4' energy: -34.988 flat angles P-C4'-P energy: -28.389 tors. eta vs tors. theta energy: -42.203 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 387 Temperature: 1.100000 Total energy: -553.753671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.753671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.753671 (E_RNA) where: Base-Base interactions energy: -391.026 where: short stacking energy: -153.564 Base-Backbone interact. energy: 1.391 local terms energy: -164.119214 where: bonds (distance) C4'-P energy: -39.281 bonds (distance) P-C4' energy: -15.653 flat angles C4'-P-C4' energy: -36.023 flat angles P-C4'-P energy: -29.734 tors. eta vs tors. theta energy: -43.428 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 387 Temperature: 1.150000 Total energy: -556.516974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.516974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.516974 (E_RNA) where: Base-Base interactions energy: -400.659 where: short stacking energy: -152.712 Base-Backbone interact. energy: 1.324 local terms energy: -157.182138 where: bonds (distance) C4'-P energy: -37.426 bonds (distance) P-C4' energy: -15.403 flat angles C4'-P-C4' energy: -34.824 flat angles P-C4'-P energy: -27.212 tors. eta vs tors. theta energy: -42.319 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 387 Temperature: 1.200000 Total energy: -548.200905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.200905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.200905 (E_RNA) where: Base-Base interactions energy: -395.770 where: short stacking energy: -145.152 Base-Backbone interact. energy: 1.444 local terms energy: -153.874683 where: bonds (distance) C4'-P energy: -38.266 bonds (distance) P-C4' energy: -14.955 flat angles C4'-P-C4' energy: -33.014 flat angles P-C4'-P energy: -26.866 tors. eta vs tors. theta energy: -40.774 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 387 Temperature: 1.250000 Total energy: -551.584886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.584886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.584886 (E_RNA) where: Base-Base interactions energy: -395.556 where: short stacking energy: -146.568 Base-Backbone interact. energy: 1.290 local terms energy: -157.319084 where: bonds (distance) C4'-P energy: -38.676 bonds (distance) P-C4' energy: -14.117 flat angles C4'-P-C4' energy: -34.117 flat angles P-C4'-P energy: -25.102 tors. eta vs tors. theta energy: -45.306 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 387 Temperature: 1.300000 Total energy: -546.291437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.291437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.291437 (E_RNA) where: Base-Base interactions energy: -387.676 where: short stacking energy: -149.041 Base-Backbone interact. energy: 1.314 local terms energy: -159.929522 where: bonds (distance) C4'-P energy: -36.892 bonds (distance) P-C4' energy: -15.396 flat angles C4'-P-C4' energy: -35.939 flat angles P-C4'-P energy: -27.875 tors. eta vs tors. theta energy: -43.829 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 387 Temperature: 1.350000 Total energy: -538.683705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.683705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.683705 (E_RNA) where: Base-Base interactions energy: -385.952 where: short stacking energy: -144.424 Base-Backbone interact. energy: 1.447 local terms energy: -154.178538 where: bonds (distance) C4'-P energy: -33.612 bonds (distance) P-C4' energy: -15.653 flat angles C4'-P-C4' energy: -36.940 flat angles P-C4'-P energy: -28.190 tors. eta vs tors. theta energy: -39.783 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 388 Temperature: 0.900000 Total energy: -558.656847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.656847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.656847 (E_RNA) where: Base-Base interactions energy: -398.162 where: short stacking energy: -151.867 Base-Backbone interact. energy: 0.983 local terms energy: -161.477476 where: bonds (distance) C4'-P energy: -39.475 bonds (distance) P-C4' energy: -14.346 flat angles C4'-P-C4' energy: -36.143 flat angles P-C4'-P energy: -28.485 tors. eta vs tors. theta energy: -43.027 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 388 Temperature: 0.950000 Total energy: -551.862035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.862035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.862035 (E_RNA) where: Base-Base interactions energy: -390.623 where: short stacking energy: -152.638 Base-Backbone interact. energy: 1.457 local terms energy: -162.696419 where: bonds (distance) C4'-P energy: -39.032 bonds (distance) P-C4' energy: -15.653 flat angles C4'-P-C4' energy: -34.628 flat angles P-C4'-P energy: -29.468 tors. eta vs tors. theta energy: -43.915 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 388 Temperature: 1.000000 Total energy: -555.065942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.065942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.065942 (E_RNA) where: Base-Base interactions energy: -393.043 where: short stacking energy: -156.537 Base-Backbone interact. energy: 1.439 local terms energy: -163.462144 where: bonds (distance) C4'-P energy: -39.669 bonds (distance) P-C4' energy: -14.114 flat angles C4'-P-C4' energy: -35.713 flat angles P-C4'-P energy: -28.247 tors. eta vs tors. theta energy: -45.720 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 388 Temperature: 1.050000 Total energy: -553.856603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.856603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.856603 (E_RNA) where: Base-Base interactions energy: -393.410 where: short stacking energy: -154.080 Base-Backbone interact. energy: 1.434 local terms energy: -161.880072 where: bonds (distance) C4'-P energy: -39.777 bonds (distance) P-C4' energy: -14.102 flat angles C4'-P-C4' energy: -35.686 flat angles P-C4'-P energy: -29.006 tors. eta vs tors. theta energy: -43.309 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 388 Temperature: 1.100000 Total energy: -555.054838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.054838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.054838 (E_RNA) where: Base-Base interactions energy: -394.671 where: short stacking energy: -152.009 Base-Backbone interact. energy: 0.509 local terms energy: -160.892338 where: bonds (distance) C4'-P energy: -38.916 bonds (distance) P-C4' energy: -14.734 flat angles C4'-P-C4' energy: -36.784 flat angles P-C4'-P energy: -27.026 tors. eta vs tors. theta energy: -43.433 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 388 Temperature: 1.150000 Total energy: -553.322920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.322920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.322920 (E_RNA) where: Base-Base interactions energy: -394.677 where: short stacking energy: -153.860 Base-Backbone interact. energy: -0.110 local terms energy: -158.535700 where: bonds (distance) C4'-P energy: -38.055 bonds (distance) P-C4' energy: -15.650 flat angles C4'-P-C4' energy: -33.161 flat angles P-C4'-P energy: -28.957 tors. eta vs tors. theta energy: -42.712 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 388 Temperature: 1.200000 Total energy: -551.175283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.175283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.175283 (E_RNA) where: Base-Base interactions energy: -394.056 where: short stacking energy: -151.364 Base-Backbone interact. energy: 1.314 local terms energy: -158.433941 where: bonds (distance) C4'-P energy: -37.405 bonds (distance) P-C4' energy: -14.730 flat angles C4'-P-C4' energy: -35.217 flat angles P-C4'-P energy: -26.635 tors. eta vs tors. theta energy: -44.447 Dist. restrs. and SS energy: 0.000 (S_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: 388 Temperature: 1.250000 Total energy: -547.882011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.882011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.882011 (E_RNA) where: Base-Base interactions energy: -392.737 where: short stacking energy: -149.826 Base-Backbone interact. energy: 0.851 local terms energy: -155.996455 where: bonds (distance) C4'-P energy: -39.255 bonds (distance) P-C4' energy: -14.902 flat angles C4'-P-C4' energy: -32.227 flat angles P-C4'-P energy: -27.586 tors. eta vs tors. theta energy: -42.026 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 388 Temperature: 1.300000 Total energy: -552.130343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.130343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.130343 (E_RNA) where: Base-Base interactions energy: -390.888 where: short stacking energy: -149.004 Base-Backbone interact. energy: 0.878 local terms energy: -162.120014 where: bonds (distance) C4'-P energy: -39.661 bonds (distance) P-C4' energy: -15.417 flat angles C4'-P-C4' energy: -35.339 flat angles P-C4'-P energy: -27.219 tors. eta vs tors. theta energy: -44.484 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 388 Temperature: 1.350000 Total energy: -551.437800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.437800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.437800 (E_RNA) where: Base-Base interactions energy: -393.012 where: short stacking energy: -148.524 Base-Backbone interact. energy: 1.390 local terms energy: -159.815215 where: bonds (distance) C4'-P energy: -39.806 bonds (distance) P-C4' energy: -14.451 flat angles C4'-P-C4' energy: -36.590 flat angles P-C4'-P energy: -26.843 tors. eta vs tors. theta energy: -42.125 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 389 Temperature: 0.900000 Total energy: -562.632035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.632035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.632035 (E_RNA) where: Base-Base interactions energy: -401.323 where: short stacking energy: -155.852 Base-Backbone interact. energy: 0.639 local terms energy: -161.947208 where: bonds (distance) C4'-P energy: -39.413 bonds (distance) P-C4' energy: -15.191 flat angles C4'-P-C4' energy: -35.713 flat angles P-C4'-P energy: -28.266 tors. eta vs tors. theta energy: -43.364 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 389 Temperature: 0.950000 Total energy: -557.854953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.854953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.854953 (E_RNA) where: Base-Base interactions energy: -400.441 where: short stacking energy: -152.017 Base-Backbone interact. energy: 1.319 local terms energy: -158.732436 where: bonds (distance) C4'-P energy: -38.837 bonds (distance) P-C4' energy: -15.135 flat angles C4'-P-C4' energy: -36.039 flat angles P-C4'-P energy: -26.789 tors. eta vs tors. theta energy: -41.933 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 389 Temperature: 1.000000 Total energy: -559.450328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.450328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.450328 (E_RNA) where: Base-Base interactions energy: -400.552 where: short stacking energy: -155.039 Base-Backbone interact. energy: 2.496 local terms energy: -161.394847 where: bonds (distance) C4'-P energy: -38.995 bonds (distance) P-C4' energy: -14.967 flat angles C4'-P-C4' energy: -35.594 flat angles P-C4'-P energy: -28.420 tors. eta vs tors. theta energy: -43.419 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 389 Temperature: 1.050000 Total energy: -551.839801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.839801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.839801 (E_RNA) where: Base-Base interactions energy: -391.995 where: short stacking energy: -149.502 Base-Backbone interact. energy: 1.428 local terms energy: -161.273112 where: bonds (distance) C4'-P energy: -39.389 bonds (distance) P-C4' energy: -13.817 flat angles C4'-P-C4' energy: -35.404 flat angles P-C4'-P energy: -27.044 tors. eta vs tors. theta energy: -45.619 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 389 Temperature: 1.100000 Total energy: -558.311204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.311204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.311204 (E_RNA) where: Base-Base interactions energy: -398.853 where: short stacking energy: -153.703 Base-Backbone interact. energy: 0.075 local terms energy: -159.532782 where: bonds (distance) C4'-P energy: -38.659 bonds (distance) P-C4' energy: -15.417 flat angles C4'-P-C4' energy: -33.520 flat angles P-C4'-P energy: -28.735 tors. eta vs tors. theta energy: -43.201 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 389 Temperature: 1.150000 Total energy: -554.214847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.214847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.214847 (E_RNA) where: Base-Base interactions energy: -393.026 where: short stacking energy: -151.938 Base-Backbone interact. energy: 1.428 local terms energy: -162.616626 where: bonds (distance) C4'-P energy: -39.868 bonds (distance) P-C4' energy: -13.955 flat angles C4'-P-C4' energy: -35.967 flat angles P-C4'-P energy: -28.707 tors. eta vs tors. theta energy: -44.120 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 389 Temperature: 1.200000 Total energy: -549.505170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.505170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.505170 (E_RNA) where: Base-Base interactions energy: -391.161 where: short stacking energy: -153.692 Base-Backbone interact. energy: 1.434 local terms energy: -159.778554 where: bonds (distance) C4'-P energy: -38.278 bonds (distance) P-C4' energy: -14.691 flat angles C4'-P-C4' energy: -36.025 flat angles P-C4'-P energy: -28.317 tors. eta vs tors. theta energy: -42.469 Dist. restrs. and SS energy: 0.000 (S_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: -548.120532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.120532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.120532 (E_RNA) where: Base-Base interactions energy: -386.596 where: short stacking energy: -146.992 Base-Backbone interact. energy: 0.605 local terms energy: -162.129246 where: bonds (distance) C4'-P energy: -39.359 bonds (distance) P-C4' energy: -14.927 flat angles C4'-P-C4' energy: -36.033 flat angles P-C4'-P energy: -28.685 tors. eta vs tors. theta energy: -43.126 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 389 Temperature: 1.300000 Total energy: -552.342614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.342614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.342614 (E_RNA) where: Base-Base interactions energy: -390.785 where: short stacking energy: -155.334 Base-Backbone interact. energy: 1.239 local terms energy: -162.796045 where: bonds (distance) C4'-P energy: -39.156 bonds (distance) P-C4' energy: -14.730 flat angles C4'-P-C4' energy: -34.283 flat angles P-C4'-P energy: -29.273 tors. eta vs tors. theta energy: -45.355 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 389 Temperature: 1.350000 Total energy: -544.124880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.124880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.124880 (E_RNA) where: Base-Base interactions energy: -391.048 where: short stacking energy: -146.571 Base-Backbone interact. energy: 1.681 local terms energy: -154.758091 where: bonds (distance) C4'-P energy: -37.620 bonds (distance) P-C4' energy: -14.476 flat angles C4'-P-C4' energy: -32.340 flat angles P-C4'-P energy: -27.896 tors. eta vs tors. theta energy: -42.425 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 390 Temperature: 0.900000 Total energy: -557.775087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.775087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.775087 (E_RNA) where: Base-Base interactions energy: -398.589 where: short stacking energy: -148.694 Base-Backbone interact. energy: 1.395 local terms energy: -160.581558 where: bonds (distance) C4'-P energy: -37.814 bonds (distance) P-C4' energy: -15.184 flat angles C4'-P-C4' energy: -35.658 flat angles P-C4'-P energy: -28.290 tors. eta vs tors. theta energy: -43.634 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 390 Temperature: 0.950000 Total energy: -559.232792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.232792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.232792 (E_RNA) where: Base-Base interactions energy: -399.570 where: short stacking energy: -154.380 Base-Backbone interact. energy: 2.180 local terms energy: -161.842352 where: bonds (distance) C4'-P energy: -39.003 bonds (distance) P-C4' energy: -14.719 flat angles C4'-P-C4' energy: -35.924 flat angles P-C4'-P energy: -28.727 tors. eta vs tors. theta energy: -43.469 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 390 Temperature: 1.000000 Total energy: -559.955042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.955042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.955042 (E_RNA) where: Base-Base interactions energy: -399.983 where: short stacking energy: -155.160 Base-Backbone interact. energy: 1.335 local terms energy: -161.306996 where: bonds (distance) C4'-P energy: -38.854 bonds (distance) P-C4' energy: -15.664 flat angles C4'-P-C4' energy: -36.377 flat angles P-C4'-P energy: -28.030 tors. eta vs tors. theta energy: -42.382 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 390 Temperature: 1.050000 Total energy: -551.314743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.314743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.314743 (E_RNA) where: Base-Base interactions energy: -391.106 where: short stacking energy: -149.214 Base-Backbone interact. energy: 1.457 local terms energy: -161.665621 where: bonds (distance) C4'-P energy: -39.769 bonds (distance) P-C4' energy: -15.647 flat angles C4'-P-C4' energy: -34.575 flat angles P-C4'-P energy: -28.840 tors. eta vs tors. theta energy: -42.835 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 390 Temperature: 1.100000 Total energy: -547.234798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.234798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.234798 (E_RNA) where: Base-Base interactions energy: -390.912 where: short stacking energy: -146.207 Base-Backbone interact. energy: 1.291 local terms energy: -157.614074 where: bonds (distance) C4'-P energy: -38.217 bonds (distance) P-C4' energy: -14.458 flat angles C4'-P-C4' energy: -35.391 flat angles P-C4'-P energy: -29.668 tors. eta vs tors. theta energy: -39.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 390 Temperature: 1.150000 Total energy: -546.840854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.840854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.840854 (E_RNA) where: Base-Base interactions energy: -387.718 where: short stacking energy: -147.918 Base-Backbone interact. energy: 1.135 local terms energy: -160.258004 where: bonds (distance) C4'-P energy: -38.863 bonds (distance) P-C4' energy: -13.399 flat angles C4'-P-C4' energy: -36.161 flat angles P-C4'-P energy: -28.903 tors. eta vs tors. theta energy: -42.932 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 390 Temperature: 1.200000 Total energy: -557.912138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.912138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.912138 (E_RNA) where: Base-Base interactions energy: -398.876 where: short stacking energy: -153.010 Base-Backbone interact. energy: 0.879 local terms energy: -159.914941 where: bonds (distance) C4'-P energy: -37.761 bonds (distance) P-C4' energy: -15.421 flat angles C4'-P-C4' energy: -35.807 flat angles P-C4'-P energy: -28.727 tors. eta vs tors. theta energy: -42.199 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 390 Temperature: 1.250000 Total energy: -549.342179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.342179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.342179 (E_RNA) where: Base-Base interactions energy: -394.529 where: short stacking energy: -151.501 Base-Backbone interact. energy: 1.426 local terms energy: -156.238858 where: bonds (distance) C4'-P energy: -35.418 bonds (distance) P-C4' energy: -14.054 flat angles C4'-P-C4' energy: -35.542 flat angles P-C4'-P energy: -28.489 tors. eta vs tors. theta energy: -42.736 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 390 Temperature: 1.300000 Total energy: -544.402158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.402158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.402158 (E_RNA) where: Base-Base interactions energy: -391.056 where: short stacking energy: -144.114 Base-Backbone interact. energy: 0.603 local terms energy: -153.949408 where: bonds (distance) C4'-P energy: -38.163 bonds (distance) P-C4' energy: -14.265 flat angles C4'-P-C4' energy: -35.058 flat angles P-C4'-P energy: -26.020 tors. eta vs tors. theta energy: -40.443 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 390 Temperature: 1.350000 Total energy: -541.154407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.154407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.154407 (E_RNA) where: Base-Base interactions energy: -384.940 where: short stacking energy: -147.900 Base-Backbone interact. energy: 1.447 local terms energy: -157.661470 where: bonds (distance) C4'-P energy: -38.410 bonds (distance) P-C4' energy: -15.414 flat angles C4'-P-C4' energy: -33.621 flat angles P-C4'-P energy: -26.975 tors. eta vs tors. theta energy: -43.241 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 391 Temperature: 0.900000 Total energy: -556.215691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.215691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.215691 (E_RNA) where: Base-Base interactions energy: -394.593 where: short stacking energy: -156.109 Base-Backbone interact. energy: 1.443 local terms energy: -163.066040 where: bonds (distance) C4'-P energy: -38.746 bonds (distance) P-C4' energy: -14.346 flat angles C4'-P-C4' energy: -36.612 flat angles P-C4'-P energy: -27.963 tors. eta vs tors. theta energy: -45.398 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 391 Temperature: 0.950000 Total energy: -559.840550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.840550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.840550 (E_RNA) where: Base-Base interactions energy: -397.598 where: short stacking energy: -155.876 Base-Backbone interact. energy: 0.399 local terms energy: -162.641412 where: bonds (distance) C4'-P energy: -38.366 bonds (distance) P-C4' energy: -14.402 flat angles C4'-P-C4' energy: -36.921 flat angles P-C4'-P energy: -29.333 tors. eta vs tors. theta energy: -43.619 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 391 Temperature: 1.000000 Total energy: -551.105853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.105853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.105853 (E_RNA) where: Base-Base interactions energy: -394.543 where: short stacking energy: -149.383 Base-Backbone interact. energy: 1.444 local terms energy: -158.006697 where: bonds (distance) C4'-P energy: -38.808 bonds (distance) P-C4' energy: -14.617 flat angles C4'-P-C4' energy: -36.483 flat angles P-C4'-P energy: -27.714 tors. eta vs tors. theta energy: -40.385 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 391 Temperature: 1.050000 Total energy: -549.824953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.824953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.824953 (E_RNA) where: Base-Base interactions energy: -393.551 where: short stacking energy: -148.398 Base-Backbone interact. energy: 1.325 local terms energy: -157.599100 where: bonds (distance) C4'-P energy: -39.003 bonds (distance) P-C4' energy: -15.421 flat angles C4'-P-C4' energy: -32.936 flat angles P-C4'-P energy: -27.219 tors. eta vs tors. theta energy: -43.020 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 391 Temperature: 1.100000 Total energy: -555.473959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.473959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.473959 (E_RNA) where: Base-Base interactions energy: -397.217 where: short stacking energy: -153.922 Base-Backbone interact. energy: 1.442 local terms energy: -159.699512 where: bonds (distance) C4'-P energy: -39.752 bonds (distance) P-C4' energy: -14.927 flat angles C4'-P-C4' energy: -33.936 flat angles P-C4'-P energy: -28.757 tors. eta vs tors. theta energy: -42.328 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 391 Temperature: 1.150000 Total energy: -558.522294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.522294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.522294 (E_RNA) where: Base-Base interactions energy: -399.818 where: short stacking energy: -153.259 Base-Backbone interact. energy: 1.451 local terms energy: -160.154997 where: bonds (distance) C4'-P energy: -39.219 bonds (distance) P-C4' energy: -15.181 flat angles C4'-P-C4' energy: -35.585 flat angles P-C4'-P energy: -28.603 tors. eta vs tors. theta energy: -41.567 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 391 Temperature: 1.200000 Total energy: -548.063937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.063937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.063937 (E_RNA) where: Base-Base interactions energy: -389.595 where: short stacking energy: -146.233 Base-Backbone interact. energy: 1.399 local terms energy: -159.868144 where: bonds (distance) C4'-P energy: -38.333 bonds (distance) P-C4' energy: -14.923 flat angles C4'-P-C4' energy: -35.531 flat angles P-C4'-P energy: -28.847 tors. eta vs tors. theta energy: -42.234 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 391 Temperature: 1.250000 Total energy: -543.220831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.220831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.220831 (E_RNA) where: Base-Base interactions energy: -385.489 where: short stacking energy: -137.031 Base-Backbone interact. energy: 1.128 local terms energy: -158.859189 where: bonds (distance) C4'-P energy: -37.745 bonds (distance) P-C4' energy: -14.638 flat angles C4'-P-C4' energy: -36.029 flat angles P-C4'-P energy: -28.840 tors. eta vs tors. theta energy: -41.607 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 391 Temperature: 1.300000 Total energy: -546.039605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.039605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.039605 (E_RNA) where: Base-Base interactions energy: -388.224 where: short stacking energy: -147.900 Base-Backbone interact. energy: -0.483 local terms energy: -157.332744 where: bonds (distance) C4'-P energy: -39.459 bonds (distance) P-C4' energy: -14.050 flat angles C4'-P-C4' energy: -35.512 flat angles P-C4'-P energy: -29.116 tors. eta vs tors. theta energy: -39.195 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 391 Temperature: 1.350000 Total energy: -538.717026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.717026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.717026 (E_RNA) where: Base-Base interactions energy: -380.642 where: short stacking energy: -147.720 Base-Backbone interact. energy: 1.380 local terms energy: -159.455408 where: bonds (distance) C4'-P energy: -39.815 bonds (distance) P-C4' energy: -14.712 flat angles C4'-P-C4' energy: -36.478 flat angles P-C4'-P energy: -26.933 tors. eta vs tors. theta energy: -41.518 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 392 Temperature: 0.900000 Total energy: -555.418250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.418250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.418250 (E_RNA) where: Base-Base interactions energy: -392.193 where: short stacking energy: -153.352 Base-Backbone interact. energy: 1.791 local terms energy: -165.015669 where: bonds (distance) C4'-P energy: -39.876 bonds (distance) P-C4' energy: -15.392 flat angles C4'-P-C4' energy: -35.882 flat angles P-C4'-P energy: -29.613 tors. eta vs tors. theta energy: -44.252 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 392 Temperature: 0.950000 Total energy: -558.506916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.506916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.506916 (E_RNA) where: Base-Base interactions energy: -399.363 where: short stacking energy: -156.161 Base-Backbone interact. energy: 1.439 local terms energy: -160.583699 where: bonds (distance) C4'-P energy: -36.147 bonds (distance) P-C4' energy: -13.749 flat angles C4'-P-C4' energy: -36.066 flat angles P-C4'-P energy: -27.932 tors. eta vs tors. theta energy: -46.690 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 392 Temperature: 1.000000 Total energy: -555.063327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.063327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.063327 (E_RNA) where: Base-Base interactions energy: -393.052 where: short stacking energy: -156.036 Base-Backbone interact. energy: 1.445 local terms energy: -163.455986 where: bonds (distance) C4'-P energy: -38.543 bonds (distance) P-C4' energy: -14.706 flat angles C4'-P-C4' energy: -35.694 flat angles P-C4'-P energy: -28.056 tors. eta vs tors. theta energy: -46.458 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 392 Temperature: 1.050000 Total energy: -551.924668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.924668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.924668 (E_RNA) where: Base-Base interactions energy: -393.007 where: short stacking energy: -154.859 Base-Backbone interact. energy: 1.321 local terms energy: -160.239227 where: bonds (distance) C4'-P energy: -37.737 bonds (distance) P-C4' energy: -14.047 flat angles C4'-P-C4' energy: -35.834 flat angles P-C4'-P energy: -28.758 tors. eta vs tors. theta energy: -43.863 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 392 Temperature: 1.100000 Total energy: -549.940728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.940728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.940728 (E_RNA) where: Base-Base interactions energy: -394.367 where: short stacking energy: -151.953 Base-Backbone interact. energy: 1.040 local terms energy: -156.613654 where: bonds (distance) C4'-P energy: -38.535 bonds (distance) P-C4' energy: -14.709 flat angles C4'-P-C4' energy: -33.437 flat angles P-C4'-P energy: -26.938 tors. eta vs tors. theta energy: -42.994 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 392 Temperature: 1.150000 Total energy: -552.508895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.508895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.508895 (E_RNA) where: Base-Base interactions energy: -391.634 where: short stacking energy: -151.461 Base-Backbone interact. energy: 0.554 local terms energy: -161.429220 where: bonds (distance) C4'-P energy: -38.614 bonds (distance) P-C4' energy: -15.392 flat angles C4'-P-C4' energy: -36.166 flat angles P-C4'-P energy: -29.266 tors. eta vs tors. theta energy: -41.991 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 392 Temperature: 1.200000 Total energy: -550.160976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.160976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.160976 (E_RNA) where: Base-Base interactions energy: -391.963 where: short stacking energy: -153.827 Base-Backbone interact. energy: 1.327 local terms energy: -159.524572 where: bonds (distance) C4'-P energy: -39.111 bonds (distance) P-C4' energy: -14.948 flat angles C4'-P-C4' energy: -34.822 flat angles P-C4'-P energy: -28.375 tors. eta vs tors. theta energy: -42.268 Dist. restrs. and SS energy: 0.000 (S_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: 392 Temperature: 1.250000 Total energy: -546.508418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.508418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.508418 (E_RNA) where: Base-Base interactions energy: -386.101 where: short stacking energy: -150.928 Base-Backbone interact. energy: 1.446 local terms energy: -161.853094 where: bonds (distance) C4'-P energy: -39.583 bonds (distance) P-C4' energy: -14.970 flat angles C4'-P-C4' energy: -35.825 flat angles P-C4'-P energy: -27.901 tors. eta vs tors. theta energy: -43.575 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 392 Temperature: 1.300000 Total energy: -550.612256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.612256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.612256 (E_RNA) where: Base-Base interactions energy: -392.342 where: short stacking energy: -154.389 Base-Backbone interact. energy: 2.397 local terms energy: -160.667991 where: bonds (distance) C4'-P energy: -36.059 bonds (distance) P-C4' energy: -13.930 flat angles C4'-P-C4' energy: -36.366 flat angles P-C4'-P energy: -27.899 tors. eta vs tors. theta energy: -46.414 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 392 Temperature: 1.350000 Total energy: -542.385182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.385182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.385182 (E_RNA) where: Base-Base interactions energy: -387.839 where: short stacking energy: -143.487 Base-Backbone interact. energy: 1.427 local terms energy: -155.973331 where: bonds (distance) C4'-P energy: -36.858 bonds (distance) P-C4' energy: -14.706 flat angles C4'-P-C4' energy: -35.140 flat angles P-C4'-P energy: -26.893 tors. eta vs tors. theta energy: -42.376 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 393 Temperature: 0.900000 Total energy: -557.592008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.592008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.592008 (E_RNA) where: Base-Base interactions energy: -394.948 where: short stacking energy: -152.411 Base-Backbone interact. energy: 0.982 local terms energy: -163.626485 where: bonds (distance) C4'-P energy: -40.009 bonds (distance) P-C4' energy: -14.970 flat angles C4'-P-C4' energy: -35.707 flat angles P-C4'-P energy: -28.696 tors. eta vs tors. theta energy: -44.244 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 393 Temperature: 0.950000 Total energy: -557.298834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.298834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.298834 (E_RNA) where: Base-Base interactions energy: -395.548 where: short stacking energy: -154.397 Base-Backbone interact. energy: 1.455 local terms energy: -163.205707 where: bonds (distance) C4'-P energy: -39.637 bonds (distance) P-C4' energy: -14.448 flat angles C4'-P-C4' energy: -35.852 flat angles P-C4'-P energy: -29.542 tors. eta vs tors. theta energy: -43.728 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 393 Temperature: 1.000000 Total energy: -557.516208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.516208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.516208 (E_RNA) where: Base-Base interactions energy: -405.162 where: short stacking energy: -153.318 Base-Backbone interact. energy: 5.886 local terms energy: -158.240197 where: bonds (distance) C4'-P energy: -37.078 bonds (distance) P-C4' energy: -14.930 flat angles C4'-P-C4' energy: -34.716 flat angles P-C4'-P energy: -29.518 tors. eta vs tors. theta energy: -41.998 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 393 Temperature: 1.050000 Total energy: -549.359579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.359579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.359579 (E_RNA) where: Base-Base interactions energy: -395.610 where: short stacking energy: -146.010 Base-Backbone interact. energy: 1.451 local terms energy: -155.200375 where: bonds (distance) C4'-P energy: -39.475 bonds (distance) P-C4' energy: -14.050 flat angles C4'-P-C4' energy: -36.043 flat angles P-C4'-P energy: -25.185 tors. eta vs tors. theta energy: -40.447 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 393 Temperature: 1.100000 Total energy: -550.497170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.497170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.497170 (E_RNA) where: Base-Base interactions energy: -390.993 where: short stacking energy: -148.299 Base-Backbone interact. energy: -0.623 local terms energy: -158.881245 where: bonds (distance) C4'-P energy: -37.177 bonds (distance) P-C4' energy: -14.215 flat angles C4'-P-C4' energy: -34.985 flat angles P-C4'-P energy: -29.827 tors. eta vs tors. theta energy: -42.678 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 393 Temperature: 1.150000 Total energy: -552.226185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.226185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.226185 (E_RNA) where: Base-Base interactions energy: -391.003 where: short stacking energy: -153.830 Base-Backbone interact. energy: 1.453 local terms energy: -162.676480 where: bonds (distance) C4'-P energy: -39.885 bonds (distance) P-C4' energy: -15.188 flat angles C4'-P-C4' energy: -34.599 flat angles P-C4'-P energy: -27.259 tors. eta vs tors. theta energy: -45.745 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 393 Temperature: 1.200000 Total energy: -552.185466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.185466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.185466 (E_RNA) where: Base-Base interactions energy: -393.181 where: short stacking energy: -151.266 Base-Backbone interact. energy: 1.434 local terms energy: -160.437663 where: bonds (distance) C4'-P energy: -38.817 bonds (distance) P-C4' energy: -14.029 flat angles C4'-P-C4' energy: -36.217 flat angles P-C4'-P energy: -28.555 tors. eta vs tors. theta energy: -42.819 Dist. restrs. and SS energy: 0.000 (S_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: 393 Temperature: 1.250000 Total energy: -547.935733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.935733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.935733 (E_RNA) where: Base-Base interactions energy: -391.444 where: short stacking energy: -154.509 Base-Backbone interact. energy: 1.385 local terms energy: -157.876561 where: bonds (distance) C4'-P energy: -36.419 bonds (distance) P-C4' energy: -14.190 flat angles C4'-P-C4' energy: -34.574 flat angles P-C4'-P energy: -28.350 tors. eta vs tors. theta energy: -44.343 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 393 Temperature: 1.300000 Total energy: -548.264911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.264911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.264911 (E_RNA) where: Base-Base interactions energy: -389.455 where: short stacking energy: -152.476 Base-Backbone interact. energy: 1.432 local terms energy: -160.242140 where: bonds (distance) C4'-P energy: -38.987 bonds (distance) P-C4' energy: -13.817 flat angles C4'-P-C4' energy: -35.182 flat angles P-C4'-P energy: -27.422 tors. eta vs tors. theta energy: -44.834 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 393 Temperature: 1.350000 Total energy: -540.111142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.111142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.111142 (E_RNA) where: Base-Base interactions energy: -383.661 where: short stacking energy: -139.770 Base-Backbone interact. energy: 1.250 local terms energy: -157.699864 where: bonds (distance) C4'-P energy: -38.333 bonds (distance) P-C4' energy: -15.135 flat angles C4'-P-C4' energy: -36.711 flat angles P-C4'-P energy: -28.005 tors. eta vs tors. theta energy: -39.516 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 394 Temperature: 0.900000 Total energy: -557.525582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.525582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.525582 (E_RNA) where: Base-Base interactions energy: -399.368 where: short stacking energy: -146.081 Base-Backbone interact. energy: -0.020 local terms energy: -158.137484 where: bonds (distance) C4'-P energy: -38.155 bonds (distance) P-C4' energy: -15.166 flat angles C4'-P-C4' energy: -34.788 flat angles P-C4'-P energy: -29.082 tors. eta vs tors. theta energy: -40.946 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 394 Temperature: 0.950000 Total energy: -554.336598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.336598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.336598 (E_RNA) where: Base-Base interactions energy: -392.812 where: short stacking energy: -155.878 Base-Backbone interact. energy: 1.452 local terms energy: -162.976971 where: bonds (distance) C4'-P energy: -37.621 bonds (distance) P-C4' energy: -14.899 flat angles C4'-P-C4' energy: -36.436 flat angles P-C4'-P energy: -28.884 tors. eta vs tors. theta energy: -45.137 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 394 Temperature: 1.000000 Total energy: -558.964445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.964445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.964445 (E_RNA) where: Base-Base interactions energy: -394.666 where: short stacking energy: -158.663 Base-Backbone interact. energy: 0.260 local terms energy: -164.558317 where: bonds (distance) C4'-P energy: -39.173 bonds (distance) P-C4' energy: -15.396 flat angles C4'-P-C4' energy: -35.892 flat angles P-C4'-P energy: -28.569 tors. eta vs tors. theta energy: -45.529 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 394 Temperature: 1.050000 Total energy: -549.033142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.033142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.033142 (E_RNA) where: Base-Base interactions energy: -389.114 where: short stacking energy: -148.331 Base-Backbone interact. energy: 1.441 local terms energy: -161.360510 where: bonds (distance) C4'-P energy: -39.049 bonds (distance) P-C4' energy: -15.135 flat angles C4'-P-C4' energy: -34.741 flat angles P-C4'-P energy: -28.834 tors. eta vs tors. theta energy: -43.601 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 394 Temperature: 1.100000 Total energy: -548.483176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.483176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.483176 (E_RNA) where: Base-Base interactions energy: -388.170 where: short stacking energy: -151.307 Base-Backbone interact. energy: 1.287 local terms energy: -161.600089 where: bonds (distance) C4'-P energy: -39.492 bonds (distance) P-C4' energy: -15.417 flat angles C4'-P-C4' energy: -36.064 flat angles P-C4'-P energy: -29.238 tors. eta vs tors. theta energy: -41.389 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 394 Temperature: 1.150000 Total energy: -553.972748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.972748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.972748 (E_RNA) where: Base-Base interactions energy: -393.198 where: short stacking energy: -155.169 Base-Backbone interact. energy: 1.446 local terms energy: -162.220564 where: bonds (distance) C4'-P energy: -38.163 bonds (distance) P-C4' energy: -14.381 flat angles C4'-P-C4' energy: -35.876 flat angles P-C4'-P energy: -28.469 tors. eta vs tors. theta energy: -45.332 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 394 Temperature: 1.200000 Total energy: -552.169014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.169014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.169014 (E_RNA) where: Base-Base interactions energy: -391.725 where: short stacking energy: -153.033 Base-Backbone interact. energy: 1.453 local terms energy: -161.897041 where: bonds (distance) C4'-P energy: -39.876 bonds (distance) P-C4' energy: -13.859 flat angles C4'-P-C4' energy: -34.612 flat angles P-C4'-P energy: -28.471 tors. eta vs tors. theta energy: -45.078 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 394 Temperature: 1.250000 Total energy: -548.348964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.348964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.348964 (E_RNA) where: Base-Base interactions energy: -387.768 where: short stacking energy: -153.203 Base-Backbone interact. energy: 1.355 local terms energy: -161.936315 where: bonds (distance) C4'-P energy: -38.552 bonds (distance) P-C4' energy: -15.417 flat angles C4'-P-C4' energy: -33.759 flat angles P-C4'-P energy: -29.814 tors. eta vs tors. theta energy: -44.394 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 394 Temperature: 1.300000 Total energy: -538.432425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.432425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.432425 (E_RNA) where: Base-Base interactions energy: -384.124 where: short stacking energy: -149.297 Base-Backbone interact. energy: 1.271 local terms energy: -155.580008 where: bonds (distance) C4'-P energy: -39.139 bonds (distance) P-C4' energy: -13.430 flat angles C4'-P-C4' energy: -35.936 flat angles P-C4'-P energy: -24.815 tors. eta vs tors. theta energy: -42.259 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 394 Temperature: 1.350000 Total energy: -540.734423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.734423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.734423 (E_RNA) where: Base-Base interactions energy: -387.654 where: short stacking energy: -147.416 Base-Backbone interact. energy: 1.230 local terms energy: -154.310199 where: bonds (distance) C4'-P energy: -37.955 bonds (distance) P-C4' energy: -12.092 flat angles C4'-P-C4' energy: -34.980 flat angles P-C4'-P energy: -26.507 tors. eta vs tors. theta energy: -42.777 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 395 Temperature: 0.900000 Total energy: -557.792136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.792136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.792136 (E_RNA) where: Base-Base interactions energy: -398.236 where: short stacking energy: -153.149 Base-Backbone interact. energy: 1.455 local terms energy: -161.011507 where: bonds (distance) C4'-P energy: -39.699 bonds (distance) P-C4' energy: -15.156 flat angles C4'-P-C4' energy: -35.336 flat angles P-C4'-P energy: -28.769 tors. eta vs tors. theta energy: -42.052 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 395 Temperature: 0.950000 Total energy: -556.796934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.796934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.796934 (E_RNA) where: Base-Base interactions energy: -398.634 where: short stacking energy: -149.358 Base-Backbone interact. energy: 1.676 local terms energy: -159.838060 where: bonds (distance) C4'-P energy: -39.111 bonds (distance) P-C4' energy: -14.923 flat angles C4'-P-C4' energy: -34.155 flat angles P-C4'-P energy: -29.781 tors. eta vs tors. theta energy: -41.868 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 395 Temperature: 1.000000 Total energy: -555.747351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.747351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.747351 (E_RNA) where: Base-Base interactions energy: -395.222 where: short stacking energy: -152.176 Base-Backbone interact. energy: 1.378 local terms energy: -161.902474 where: bonds (distance) C4'-P energy: -39.785 bonds (distance) P-C4' energy: -13.856 flat angles C4'-P-C4' energy: -36.923 flat angles P-C4'-P energy: -27.754 tors. eta vs tors. theta energy: -43.584 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 395 Temperature: 1.050000 Total energy: -552.960945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.960945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.960945 (E_RNA) where: Base-Base interactions energy: -395.381 where: short stacking energy: -153.660 Base-Backbone interact. energy: 1.453 local terms energy: -159.032635 where: bonds (distance) C4'-P energy: -39.413 bonds (distance) P-C4' energy: -14.902 flat angles C4'-P-C4' energy: -34.633 flat angles P-C4'-P energy: -26.047 tors. eta vs tors. theta energy: -44.037 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 395 Temperature: 1.100000 Total energy: -554.038590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.038590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.038590 (E_RNA) where: Base-Base interactions energy: -397.809 where: short stacking energy: -151.288 Base-Backbone interact. energy: 0.617 local terms energy: -156.845910 where: bonds (distance) C4'-P energy: -38.374 bonds (distance) P-C4' energy: -12.399 flat angles C4'-P-C4' energy: -35.163 flat angles P-C4'-P energy: -28.707 tors. eta vs tors. theta energy: -42.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 395 Temperature: 1.150000 Total energy: -555.126651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.126651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.126651 (E_RNA) where: Base-Base interactions energy: -392.797 where: short stacking energy: -153.635 Base-Backbone interact. energy: 0.631 local terms energy: -162.960729 where: bonds (distance) C4'-P energy: -38.614 bonds (distance) P-C4' energy: -13.859 flat angles C4'-P-C4' energy: -36.041 flat angles P-C4'-P energy: -29.613 tors. eta vs tors. theta energy: -44.834 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 395 Temperature: 1.200000 Total energy: -550.330116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.330116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.330116 (E_RNA) where: Base-Base interactions energy: -389.646 where: short stacking energy: -152.338 Base-Backbone interact. energy: 1.295 local terms energy: -161.979804 where: bonds (distance) C4'-P energy: -39.475 bonds (distance) P-C4' energy: -14.709 flat angles C4'-P-C4' energy: -35.232 flat angles P-C4'-P energy: -26.299 tors. eta vs tors. theta energy: -46.264 Dist. restrs. and SS energy: 0.000 (S_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: -543.612320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.612320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.612320 (E_RNA) where: Base-Base interactions energy: -384.527 where: short stacking energy: -145.941 Base-Backbone interact. energy: 1.349 local terms energy: -160.434573 where: bonds (distance) C4'-P energy: -38.606 bonds (distance) P-C4' energy: -13.835 flat angles C4'-P-C4' energy: -35.443 flat angles P-C4'-P energy: -28.738 tors. eta vs tors. theta energy: -43.813 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 395 Temperature: 1.300000 Total energy: -547.866715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.866715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.866715 (E_RNA) where: Base-Base interactions energy: -389.408 where: short stacking energy: -151.186 Base-Backbone interact. energy: 1.456 local terms energy: -159.914390 where: bonds (distance) C4'-P energy: -38.101 bonds (distance) P-C4' energy: -13.402 flat angles C4'-P-C4' energy: -36.060 flat angles P-C4'-P energy: -29.951 tors. eta vs tors. theta energy: -42.401 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 395 Temperature: 1.350000 Total energy: -551.170528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.170528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.170528 (E_RNA) where: Base-Base interactions energy: -397.166 where: short stacking energy: -150.025 Base-Backbone interact. energy: 4.171 local terms energy: -158.176117 where: bonds (distance) C4'-P energy: -39.066 bonds (distance) P-C4' energy: -14.923 flat angles C4'-P-C4' energy: -35.007 flat angles P-C4'-P energy: -28.440 tors. eta vs tors. theta energy: -40.740 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 396 Temperature: 0.900000 Total energy: -561.285997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.285997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.285997 (E_RNA) where: Base-Base interactions energy: -403.918 where: short stacking energy: -153.211 Base-Backbone interact. energy: 2.104 local terms energy: -159.472104 where: bonds (distance) C4'-P energy: -38.454 bonds (distance) P-C4' energy: -13.571 flat angles C4'-P-C4' energy: -35.778 flat angles P-C4'-P energy: -29.345 tors. eta vs tors. theta energy: -42.325 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 396 Temperature: 0.950000 Total energy: -558.110692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.110692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.110692 (E_RNA) where: Base-Base interactions energy: -398.465 where: short stacking energy: -153.585 Base-Backbone interact. energy: 1.453 local terms energy: -161.098457 where: bonds (distance) C4'-P energy: -39.885 bonds (distance) P-C4' energy: -13.144 flat angles C4'-P-C4' energy: -36.567 flat angles P-C4'-P energy: -28.346 tors. eta vs tors. theta energy: -43.156 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 396 Temperature: 1.000000 Total energy: -559.072704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.072704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.072704 (E_RNA) where: Base-Base interactions energy: -397.698 where: short stacking energy: -153.667 Base-Backbone interact. energy: 1.435 local terms energy: -162.810174 where: bonds (distance) C4'-P energy: -39.467 bonds (distance) P-C4' energy: -14.875 flat angles C4'-P-C4' energy: -36.711 flat angles P-C4'-P energy: -30.039 tors. eta vs tors. theta energy: -41.719 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 396 Temperature: 1.050000 Total energy: -557.292825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.292825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.292825 (E_RNA) where: Base-Base interactions energy: -397.687 where: short stacking energy: -152.082 Base-Backbone interact. energy: -0.191 local terms energy: -159.414888 where: bonds (distance) C4'-P energy: -39.885 bonds (distance) P-C4' energy: -12.914 flat angles C4'-P-C4' energy: -34.545 flat angles P-C4'-P energy: -29.298 tors. eta vs tors. theta energy: -42.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 396 Temperature: 1.100000 Total energy: -549.977944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.977944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.977944 (E_RNA) where: Base-Base interactions energy: -395.797 where: short stacking energy: -148.439 Base-Backbone interact. energy: 1.451 local terms energy: -155.632026 where: bonds (distance) C4'-P energy: -37.885 bonds (distance) P-C4' energy: -13.402 flat angles C4'-P-C4' energy: -34.316 flat angles P-C4'-P energy: -26.402 tors. eta vs tors. theta energy: -43.628 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 396 Temperature: 1.150000 Total energy: -553.344916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.344916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.344916 (E_RNA) where: Base-Base interactions energy: -392.551 where: short stacking energy: -149.410 Base-Backbone interact. energy: 0.397 local terms energy: -161.191208 where: bonds (distance) C4'-P energy: -39.139 bonds (distance) P-C4' energy: -15.399 flat angles C4'-P-C4' energy: -34.950 flat angles P-C4'-P energy: -29.088 tors. eta vs tors. theta energy: -42.614 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 396 Temperature: 1.200000 Total energy: -539.130423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.130423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.130423 (E_RNA) where: Base-Base interactions energy: -382.911 where: short stacking energy: -144.980 Base-Backbone interact. energy: 1.772 local terms energy: -157.992260 where: bonds (distance) C4'-P energy: -38.643 bonds (distance) P-C4' energy: -14.977 flat angles C4'-P-C4' energy: -36.461 flat angles P-C4'-P energy: -27.194 tors. eta vs tors. theta energy: -40.718 Dist. restrs. and SS energy: 0.000 (S_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: 396 Temperature: 1.250000 Total energy: -547.325018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.325018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.325018 (E_RNA) where: Base-Base interactions energy: -390.152 where: short stacking energy: -154.291 Base-Backbone interact. energy: 1.455 local terms energy: -158.628456 where: bonds (distance) C4'-P energy: -39.760 bonds (distance) P-C4' energy: -14.110 flat angles C4'-P-C4' energy: -32.671 flat angles P-C4'-P energy: -27.531 tors. eta vs tors. theta energy: -44.555 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 396 Temperature: 1.300000 Total energy: -546.531380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.531380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.531380 (E_RNA) where: Base-Base interactions energy: -384.262 where: short stacking energy: -144.577 Base-Backbone interact. energy: -0.290 local terms energy: -161.979427 where: bonds (distance) C4'-P energy: -39.139 bonds (distance) P-C4' energy: -14.970 flat angles C4'-P-C4' energy: -34.209 flat angles P-C4'-P energy: -28.989 tors. eta vs tors. theta energy: -44.672 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 396 Temperature: 1.350000 Total energy: -538.753393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.753393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.753393 (E_RNA) where: Base-Base interactions energy: -383.971 where: short stacking energy: -143.368 Base-Backbone interact. energy: 1.417 local terms energy: -156.198826 where: bonds (distance) C4'-P energy: -38.702 bonds (distance) P-C4' energy: -14.047 flat angles C4'-P-C4' energy: -34.524 flat angles P-C4'-P energy: -28.694 tors. eta vs tors. theta energy: -40.232 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 397 Temperature: 0.900000 Total energy: -560.851768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.851768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.851768 (E_RNA) where: Base-Base interactions energy: -401.613 where: short stacking energy: -154.671 Base-Backbone interact. energy: 1.264 local terms energy: -160.502650 where: bonds (distance) C4'-P energy: -39.467 bonds (distance) P-C4' energy: -13.430 flat angles C4'-P-C4' energy: -36.306 flat angles P-C4'-P energy: -28.198 tors. eta vs tors. theta energy: -43.102 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 397 Temperature: 0.950000 Total energy: -554.667231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.667231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.667231 (E_RNA) where: Base-Base interactions energy: -396.072 where: short stacking energy: -150.363 Base-Backbone interact. energy: 1.294 local terms energy: -159.888430 where: bonds (distance) C4'-P energy: -39.599 bonds (distance) P-C4' energy: -14.114 flat angles C4'-P-C4' energy: -33.651 flat angles P-C4'-P energy: -28.509 tors. eta vs tors. theta energy: -44.015 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 397 Temperature: 1.000000 Total energy: -560.410531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.410531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.410531 (E_RNA) where: Base-Base interactions energy: -400.469 where: short stacking energy: -155.914 Base-Backbone interact. energy: 0.723 local terms energy: -160.664118 where: bonds (distance) C4'-P energy: -37.583 bonds (distance) P-C4' energy: -15.184 flat angles C4'-P-C4' energy: -35.281 flat angles P-C4'-P energy: -29.480 tors. eta vs tors. theta energy: -43.136 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 397 Temperature: 1.050000 Total energy: -540.430126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.430126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.430126 (E_RNA) where: Base-Base interactions energy: -381.852 where: short stacking energy: -146.375 Base-Backbone interact. energy: 1.455 local terms energy: -160.032476 where: bonds (distance) C4'-P energy: -40.001 bonds (distance) P-C4' energy: -15.417 flat angles C4'-P-C4' energy: -36.106 flat angles P-C4'-P energy: -28.414 tors. eta vs tors. theta energy: -40.095 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 397 Temperature: 1.100000 Total energy: -555.628731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.628731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.628731 (E_RNA) where: Base-Base interactions energy: -394.182 where: short stacking energy: -153.754 Base-Backbone interact. energy: 1.437 local terms energy: -162.883714 where: bonds (distance) C4'-P energy: -38.117 bonds (distance) P-C4' energy: -15.396 flat angles C4'-P-C4' energy: -35.744 flat angles P-C4'-P energy: -28.628 tors. eta vs tors. theta energy: -44.998 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 397 Temperature: 1.150000 Total energy: -554.865356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.865356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.865356 (E_RNA) where: Base-Base interactions energy: -393.974 where: short stacking energy: -152.213 Base-Backbone interact. energy: 1.449 local terms energy: -162.340454 where: bonds (distance) C4'-P energy: -39.645 bonds (distance) P-C4' energy: -14.194 flat angles C4'-P-C4' energy: -36.010 flat angles P-C4'-P energy: -27.806 tors. eta vs tors. theta energy: -44.686 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 397 Temperature: 1.200000 Total energy: -542.205834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.205834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.205834 (E_RNA) where: Base-Base interactions energy: -386.711 where: short stacking energy: -149.351 Base-Backbone interact. energy: 1.451 local terms energy: -156.945609 where: bonds (distance) C4'-P energy: -39.537 bonds (distance) P-C4' energy: -14.877 flat angles C4'-P-C4' energy: -34.397 flat angles P-C4'-P energy: -26.514 tors. eta vs tors. theta energy: -41.619 Dist. restrs. and SS energy: 0.000 (S_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: 397 Temperature: 1.250000 Total energy: -544.985595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.985595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.985595 (E_RNA) where: Base-Base interactions energy: -388.371 where: short stacking energy: -150.295 Base-Backbone interact. energy: 1.455 local terms energy: -158.069432 where: bonds (distance) C4'-P energy: -38.155 bonds (distance) P-C4' energy: -13.240 flat angles C4'-P-C4' energy: -32.984 flat angles P-C4'-P energy: -28.451 tors. eta vs tors. theta energy: -45.240 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 397 Temperature: 1.300000 Total energy: -548.582825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.582825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.582825 (E_RNA) where: Base-Base interactions energy: -395.327 where: short stacking energy: -145.422 Base-Backbone interact. energy: 1.322 local terms energy: -154.577979 where: bonds (distance) C4'-P energy: -36.093 bonds (distance) P-C4' energy: -14.716 flat angles C4'-P-C4' energy: -34.949 flat angles P-C4'-P energy: -26.612 tors. eta vs tors. theta energy: -42.208 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 397 Temperature: 1.350000 Total energy: -549.080455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.080455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.080455 (E_RNA) where: Base-Base interactions energy: -390.466 where: short stacking energy: -151.712 Base-Backbone interact. energy: 1.616 local terms energy: -160.230812 where: bonds (distance) C4'-P energy: -37.745 bonds (distance) P-C4' energy: -14.346 flat angles C4'-P-C4' energy: -35.548 flat angles P-C4'-P energy: -26.858 tors. eta vs tors. theta energy: -45.733 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 398 Temperature: 0.900000 Total energy: -562.675145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.675145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.675145 (E_RNA) where: Base-Base interactions energy: -403.657 where: short stacking energy: -150.303 Base-Backbone interact. energy: 1.305 local terms energy: -160.323068 where: bonds (distance) C4'-P energy: -39.591 bonds (distance) P-C4' energy: -14.240 flat angles C4'-P-C4' energy: -35.825 flat angles P-C4'-P energy: -29.153 tors. eta vs tors. theta energy: -41.515 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 398 Temperature: 0.950000 Total energy: -555.551506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.551506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.551506 (E_RNA) where: Base-Base interactions energy: -398.230 where: short stacking energy: -149.346 Base-Backbone interact. energy: 1.233 local terms energy: -158.554440 where: bonds (distance) C4'-P energy: -39.131 bonds (distance) P-C4' energy: -14.451 flat angles C4'-P-C4' energy: -36.380 flat angles P-C4'-P energy: -26.942 tors. eta vs tors. theta energy: -41.651 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 398 Temperature: 1.000000 Total energy: -558.060861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.060861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.060861 (E_RNA) where: Base-Base interactions energy: -399.874 where: short stacking energy: -155.179 Base-Backbone interact. energy: 1.044 local terms energy: -159.230708 where: bonds (distance) C4'-P energy: -39.769 bonds (distance) P-C4' energy: -15.131 flat angles C4'-P-C4' energy: -33.183 flat angles P-C4'-P energy: -29.080 tors. eta vs tors. theta energy: -42.067 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 398 Temperature: 1.050000 Total energy: -545.350938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.350938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.350938 (E_RNA) where: Base-Base interactions energy: -390.224 where: short stacking energy: -148.241 Base-Backbone interact. energy: 1.712 local terms energy: -156.838741 where: bonds (distance) C4'-P energy: -37.690 bonds (distance) P-C4' energy: -15.650 flat angles C4'-P-C4' energy: -33.700 flat angles P-C4'-P energy: -27.155 tors. eta vs tors. theta energy: -42.643 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 398 Temperature: 1.100000 Total energy: -553.410988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.410988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.410988 (E_RNA) where: Base-Base interactions energy: -396.193 where: short stacking energy: -153.465 Base-Backbone interact. energy: 1.386 local terms energy: -158.604107 where: bonds (distance) C4'-P energy: -39.367 bonds (distance) P-C4' energy: -14.476 flat angles C4'-P-C4' energy: -34.492 flat angles P-C4'-P energy: -29.317 tors. eta vs tors. theta energy: -40.952 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 398 Temperature: 1.150000 Total energy: -549.830869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.830869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.830869 (E_RNA) where: Base-Base interactions energy: -388.940 where: short stacking energy: -153.853 Base-Backbone interact. energy: 2.099 local terms energy: -162.990369 where: bonds (distance) C4'-P energy: -39.359 bonds (distance) P-C4' energy: -15.392 flat angles C4'-P-C4' energy: -35.872 flat angles P-C4'-P energy: -26.611 tors. eta vs tors. theta energy: -45.756 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 398 Temperature: 1.200000 Total energy: -548.258488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.258488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.258488 (E_RNA) where: Base-Base interactions energy: -392.435 where: short stacking energy: -152.991 Base-Backbone interact. energy: 1.415 local terms energy: -157.238412 where: bonds (distance) C4'-P energy: -35.744 bonds (distance) P-C4' energy: -13.374 flat angles C4'-P-C4' energy: -36.101 flat angles P-C4'-P energy: -27.047 tors. eta vs tors. theta energy: -44.972 Dist. restrs. and SS energy: 0.000 (S_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: 398 Temperature: 1.250000 Total energy: -541.960482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.960482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.960482 (E_RNA) where: Base-Base interactions energy: -383.748 where: short stacking energy: -146.025 Base-Backbone interact. energy: 1.404 local terms energy: -159.617001 where: bonds (distance) C4'-P energy: -38.899 bonds (distance) P-C4' energy: -15.396 flat angles C4'-P-C4' energy: -35.468 flat angles P-C4'-P energy: -27.975 tors. eta vs tors. theta energy: -41.879 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 398 Temperature: 1.300000 Total energy: -551.141352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.141352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.141352 (E_RNA) where: Base-Base interactions energy: -393.859 where: short stacking energy: -151.838 Base-Backbone interact. energy: 0.950 local terms energy: -158.232353 where: bonds (distance) C4'-P energy: -38.258 bonds (distance) P-C4' energy: -14.346 flat angles C4'-P-C4' energy: -34.140 flat angles P-C4'-P energy: -28.517 tors. eta vs tors. theta energy: -42.971 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 398 Temperature: 1.350000 Total energy: -550.176551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.176551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.176551 (E_RNA) where: Base-Base interactions energy: -392.540 where: short stacking energy: -150.742 Base-Backbone interact. energy: 1.454 local terms energy: -159.091105 where: bonds (distance) C4'-P energy: -38.702 bonds (distance) P-C4' energy: -13.663 flat angles C4'-P-C4' energy: -35.027 flat angles P-C4'-P energy: -28.282 tors. eta vs tors. theta energy: -43.418 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 399 Temperature: 0.900000 Total energy: -566.758762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.758762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.758762 (E_RNA) where: Base-Base interactions energy: -405.488 where: short stacking energy: -153.518 Base-Backbone interact. energy: 0.431 local terms energy: -161.701430 where: bonds (distance) C4'-P energy: -39.031 bonds (distance) P-C4' energy: -15.657 flat angles C4'-P-C4' energy: -35.723 flat angles P-C4'-P energy: -29.064 tors. eta vs tors. theta energy: -42.226 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 399 Temperature: 0.950000 Total energy: -562.247283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.247283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.247283 (E_RNA) where: Base-Base interactions energy: -401.233 where: short stacking energy: -155.527 Base-Backbone interact. energy: 0.509 local terms energy: -161.523194 where: bonds (distance) C4'-P energy: -39.984 bonds (distance) P-C4' energy: -12.657 flat angles C4'-P-C4' energy: -36.007 flat angles P-C4'-P energy: -29.415 tors. eta vs tors. theta energy: -43.461 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 399 Temperature: 1.000000 Total energy: -559.845681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.845681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.845681 (E_RNA) where: Base-Base interactions energy: -402.098 where: short stacking energy: -152.558 Base-Backbone interact. energy: 1.178 local terms energy: -158.926381 where: bonds (distance) C4'-P energy: -39.190 bonds (distance) P-C4' energy: -15.421 flat angles C4'-P-C4' energy: -35.528 flat angles P-C4'-P energy: -26.475 tors. eta vs tors. theta energy: -42.313 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 399 Temperature: 1.050000 Total energy: -559.893532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.893532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.893532 (E_RNA) where: Base-Base interactions energy: -399.993 where: short stacking energy: -153.948 Base-Backbone interact. energy: 0.406 local terms energy: -160.306486 where: bonds (distance) C4'-P energy: -38.837 bonds (distance) P-C4' energy: -15.421 flat angles C4'-P-C4' energy: -35.005 flat angles P-C4'-P energy: -28.190 tors. eta vs tors. theta energy: -42.854 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 399 Temperature: 1.100000 Total energy: -557.820415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.820415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.820415 (E_RNA) where: Base-Base interactions energy: -400.255 where: short stacking energy: -145.390 Base-Backbone interact. energy: 0.900 local terms energy: -158.465387 where: bonds (distance) C4'-P energy: -39.041 bonds (distance) P-C4' energy: -14.642 flat angles C4'-P-C4' energy: -35.255 flat angles P-C4'-P energy: -27.424 tors. eta vs tors. theta energy: -42.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 399 Temperature: 1.150000 Total energy: -553.565270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.565270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.565270 (E_RNA) where: Base-Base interactions energy: -394.310 where: short stacking energy: -156.039 Base-Backbone interact. energy: 0.861 local terms energy: -160.116353 where: bonds (distance) C4'-P energy: -37.074 bonds (distance) P-C4' energy: -14.877 flat angles C4'-P-C4' energy: -35.327 flat angles P-C4'-P energy: -27.367 tors. eta vs tors. theta energy: -45.472 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 399 Temperature: 1.200000 Total energy: -551.640447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.640447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.640447 (E_RNA) where: Base-Base interactions energy: -394.230 where: short stacking energy: -150.398 Base-Backbone interact. energy: 1.451 local terms energy: -158.861191 where: bonds (distance) C4'-P energy: -38.667 bonds (distance) P-C4' energy: -13.814 flat angles C4'-P-C4' energy: -36.514 flat angles P-C4'-P energy: -26.494 tors. eta vs tors. theta energy: -43.372 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 399 Temperature: 1.250000 Total energy: -545.620884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.620884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.620884 (E_RNA) where: Base-Base interactions energy: -386.140 where: short stacking energy: -147.561 Base-Backbone interact. energy: 1.029 local terms energy: -160.509309 where: bonds (distance) C4'-P energy: -39.806 bonds (distance) P-C4' energy: -15.421 flat angles C4'-P-C4' energy: -35.086 flat angles P-C4'-P energy: -29.209 tors. eta vs tors. theta energy: -40.987 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 399 Temperature: 1.300000 Total energy: -546.252949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.252949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.252949 (E_RNA) where: Base-Base interactions energy: -388.956 where: short stacking energy: -152.335 Base-Backbone interact. energy: 1.325 local terms energy: -158.621690 where: bonds (distance) C4'-P energy: -39.119 bonds (distance) P-C4' energy: -13.480 flat angles C4'-P-C4' energy: -34.528 flat angles P-C4'-P energy: -27.379 tors. eta vs tors. theta energy: -44.115 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 399 Temperature: 1.350000 Total energy: -548.786591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.786591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.786591 (E_RNA) where: Base-Base interactions energy: -386.951 where: short stacking energy: -150.444 Base-Backbone interact. energy: 1.436 local terms energy: -163.271415 where: bonds (distance) C4'-P energy: -38.746 bonds (distance) P-C4' energy: -15.396 flat angles C4'-P-C4' energy: -35.530 flat angles P-C4'-P energy: -28.104 tors. eta vs tors. theta energy: -45.496 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 400 Temperature: 0.900000 Total energy: -560.790459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.790459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.790459 (E_RNA) where: Base-Base interactions energy: -400.664 where: short stacking energy: -155.143 Base-Backbone interact. energy: 1.350 local terms energy: -161.476384 where: bonds (distance) C4'-P energy: -38.419 bonds (distance) P-C4' energy: -15.184 flat angles C4'-P-C4' energy: -36.390 flat angles P-C4'-P energy: -28.451 tors. eta vs tors. theta energy: -43.031 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 400 Temperature: 0.950000 Total energy: -562.916704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.916704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.916704 (E_RNA) where: Base-Base interactions energy: -401.357 where: short stacking energy: -153.661 Base-Backbone interact. energy: 0.800 local terms energy: -162.359641 where: bonds (distance) C4'-P energy: -39.165 bonds (distance) P-C4' energy: -15.160 flat angles C4'-P-C4' energy: -36.446 flat angles P-C4'-P energy: -28.967 tors. eta vs tors. theta energy: -42.622 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 400 Temperature: 1.000000 Total energy: -560.301328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.301328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.301328 (E_RNA) where: Base-Base interactions energy: -396.394 where: short stacking energy: -156.329 Base-Backbone interact. energy: 0.434 local terms energy: -164.341320 where: bonds (distance) C4'-P energy: -38.569 bonds (distance) P-C4' energy: -15.396 flat angles C4'-P-C4' energy: -35.971 flat angles P-C4'-P energy: -27.948 tors. eta vs tors. theta energy: -46.457 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 400 Temperature: 1.050000 Total energy: -549.819956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.819956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.819956 (E_RNA) where: Base-Base interactions energy: -393.949 where: short stacking energy: -149.721 Base-Backbone interact. energy: 1.414 local terms energy: -157.284815 where: bonds (distance) C4'-P energy: -38.676 bonds (distance) P-C4' energy: -14.473 flat angles C4'-P-C4' energy: -32.014 flat angles P-C4'-P energy: -28.664 tors. eta vs tors. theta energy: -43.458 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 400 Temperature: 1.100000 Total energy: -560.524419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.524419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.524419 (E_RNA) where: Base-Base interactions energy: -400.123 where: short stacking energy: -155.111 Base-Backbone interact. energy: 0.842 local terms energy: -161.244106 where: bonds (distance) C4'-P energy: -38.837 bonds (distance) P-C4' energy: -15.181 flat angles C4'-P-C4' energy: -35.372 flat angles P-C4'-P energy: -29.122 tors. eta vs tors. theta energy: -42.732 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 400 Temperature: 1.150000 Total energy: -549.962630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.962630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.962630 (E_RNA) where: Base-Base interactions energy: -397.422 where: short stacking energy: -146.957 Base-Backbone interact. energy: 1.428 local terms energy: -153.968131 where: bonds (distance) C4'-P energy: -39.405 bonds (distance) P-C4' energy: -14.120 flat angles C4'-P-C4' energy: -33.254 flat angles P-C4'-P energy: -26.084 tors. eta vs tors. theta energy: -41.107 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 400 Temperature: 1.200000 Total energy: -551.319223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.319223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.319223 (E_RNA) where: Base-Base interactions energy: -388.958 where: short stacking energy: -150.005 Base-Backbone interact. energy: 0.938 local terms energy: -163.298724 where: bonds (distance) C4'-P energy: -39.359 bonds (distance) P-C4' energy: -15.135 flat angles C4'-P-C4' energy: -36.388 flat angles P-C4'-P energy: -28.949 tors. eta vs tors. theta energy: -43.468 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 400 Temperature: 1.250000 Total energy: -545.273973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.273973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.273973 (E_RNA) where: Base-Base interactions energy: -387.436 where: short stacking energy: -150.405 Base-Backbone interact. energy: 1.373 local terms energy: -159.210943 where: bonds (distance) C4'-P energy: -38.925 bonds (distance) P-C4' energy: -15.184 flat angles C4'-P-C4' energy: -34.068 flat angles P-C4'-P energy: -29.233 tors. eta vs tors. theta energy: -41.801 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 400 Temperature: 1.300000 Total energy: -542.140135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.140135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.140135 (E_RNA) where: Base-Base interactions energy: -390.116 where: short stacking energy: -149.678 Base-Backbone interact. energy: 1.429 local terms energy: -153.452717 where: bonds (distance) C4'-P energy: -34.763 bonds (distance) P-C4' energy: -15.389 flat angles C4'-P-C4' energy: -35.529 flat angles P-C4'-P energy: -25.174 tors. eta vs tors. theta energy: -42.598 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 400 Temperature: 1.350000 Total energy: -541.957369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.957369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.957369 (E_RNA) where: Base-Base interactions energy: -393.500 where: short stacking energy: -153.108 Base-Backbone interact. energy: 1.456 local terms energy: -149.912497 where: bonds (distance) C4'-P energy: -38.304 bonds (distance) P-C4' energy: -10.962 flat angles C4'-P-C4' energy: -32.504 flat angles P-C4'-P energy: -24.142 tors. eta vs tors. theta energy: -44.001 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 401 Temperature: 0.900000 Total energy: -562.441487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.441487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.441487 (E_RNA) where: Base-Base interactions energy: -402.533 where: short stacking energy: -154.460 Base-Backbone interact. energy: 1.439 local terms energy: -161.348245 where: bonds (distance) C4'-P energy: -39.744 bonds (distance) P-C4' energy: -15.188 flat angles C4'-P-C4' energy: -35.600 flat angles P-C4'-P energy: -28.729 tors. eta vs tors. theta energy: -42.087 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 401 Temperature: 0.950000 Total energy: -563.001919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.001919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.001919 (E_RNA) where: Base-Base interactions energy: -399.378 where: short stacking energy: -155.108 Base-Backbone interact. energy: 0.396 local terms energy: -164.019961 where: bonds (distance) C4'-P energy: -39.760 bonds (distance) P-C4' energy: -15.163 flat angles C4'-P-C4' energy: -36.324 flat angles P-C4'-P energy: -29.227 tors. eta vs tors. theta energy: -43.546 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 401 Temperature: 1.000000 Total energy: -553.143153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.143153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.143153 (E_RNA) where: Base-Base interactions energy: -397.452 where: short stacking energy: -152.513 Base-Backbone interact. energy: 1.429 local terms energy: -157.120371 where: bonds (distance) C4'-P energy: -38.788 bonds (distance) P-C4' energy: -14.476 flat angles C4'-P-C4' energy: -34.494 flat angles P-C4'-P energy: -25.867 tors. eta vs tors. theta energy: -43.496 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 401 Temperature: 1.050000 Total energy: -552.046902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.046902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.046902 (E_RNA) where: Base-Base interactions energy: -393.340 where: short stacking energy: -152.161 Base-Backbone interact. energy: 1.444 local terms energy: -160.149950 where: bonds (distance) C4'-P energy: -39.289 bonds (distance) P-C4' energy: -15.653 flat angles C4'-P-C4' energy: -33.804 flat angles P-C4'-P energy: -26.641 tors. eta vs tors. theta energy: -44.762 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 401 Temperature: 1.100000 Total energy: -550.189970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.189970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.189970 (E_RNA) where: Base-Base interactions energy: -391.766 where: short stacking energy: -152.716 Base-Backbone interact. energy: 1.454 local terms energy: -159.878002 where: bonds (distance) C4'-P energy: -38.047 bonds (distance) P-C4' energy: -13.881 flat angles C4'-P-C4' energy: -35.915 flat angles P-C4'-P energy: -27.707 tors. eta vs tors. theta energy: -44.329 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 401 Temperature: 1.150000 Total energy: -547.763506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.763506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.763506 (E_RNA) where: Base-Base interactions energy: -387.153 where: short stacking energy: -152.574 Base-Backbone interact. energy: 1.384 local terms energy: -161.993919 where: bonds (distance) C4'-P energy: -39.992 bonds (distance) P-C4' energy: -14.645 flat angles C4'-P-C4' energy: -35.256 flat angles P-C4'-P energy: -28.609 tors. eta vs tors. theta energy: -43.491 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 401 Temperature: 1.200000 Total energy: -546.423805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.423805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.423805 (E_RNA) where: Base-Base interactions energy: -390.373 where: short stacking energy: -145.068 Base-Backbone interact. energy: 0.805 local terms energy: -156.855825 where: bonds (distance) C4'-P energy: -36.342 bonds (distance) P-C4' energy: -15.392 flat angles C4'-P-C4' energy: -34.192 flat angles P-C4'-P energy: -27.901 tors. eta vs tors. theta energy: -43.028 Dist. restrs. and SS energy: 0.000 (S_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: -536.837980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.837980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.837980 (E_RNA) where: Base-Base interactions energy: -380.069 where: short stacking energy: -143.860 Base-Backbone interact. energy: 1.425 local terms energy: -158.193805 where: bonds (distance) C4'-P energy: -39.815 bonds (distance) P-C4' energy: -11.467 flat angles C4'-P-C4' energy: -35.467 flat angles P-C4'-P energy: -29.314 tors. eta vs tors. theta energy: -42.131 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 401 Temperature: 1.300000 Total energy: -533.215494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.215494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.215494 (E_RNA) where: Base-Base interactions energy: -377.585 where: short stacking energy: -140.058 Base-Backbone interact. energy: 1.045 local terms energy: -156.675812 where: bonds (distance) C4'-P energy: -39.459 bonds (distance) P-C4' energy: -15.421 flat angles C4'-P-C4' energy: -35.820 flat angles P-C4'-P energy: -28.129 tors. eta vs tors. theta energy: -37.847 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 401 Temperature: 1.350000 Total energy: -542.687124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.687124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.687124 (E_RNA) where: Base-Base interactions energy: -385.954 where: short stacking energy: -145.290 Base-Backbone interact. energy: 1.008 local terms energy: -157.740811 where: bonds (distance) C4'-P energy: -37.781 bonds (distance) P-C4' energy: -15.135 flat angles C4'-P-C4' energy: -35.363 flat angles P-C4'-P energy: -28.369 tors. eta vs tors. theta energy: -41.093 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 402 Temperature: 0.900000 Total energy: -562.188686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.188686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.188686 (E_RNA) where: Base-Base interactions energy: -399.072 where: short stacking energy: -154.343 Base-Backbone interact. energy: 0.542 local terms energy: -163.658382 where: bonds (distance) C4'-P energy: -38.746 bonds (distance) P-C4' energy: -15.163 flat angles C4'-P-C4' energy: -36.567 flat angles P-C4'-P energy: -30.027 tors. eta vs tors. theta energy: -43.155 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 402 Temperature: 0.950000 Total energy: -558.176010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.176010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.176010 (E_RNA) where: Base-Base interactions energy: -401.408 where: short stacking energy: -154.191 Base-Backbone interact. energy: 1.451 local terms energy: -158.219071 where: bonds (distance) C4'-P energy: -38.166 bonds (distance) P-C4' energy: -15.421 flat angles C4'-P-C4' energy: -35.613 flat angles P-C4'-P energy: -29.395 tors. eta vs tors. theta energy: -39.624 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 402 Temperature: 1.000000 Total energy: -557.046591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.046591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.046591 (E_RNA) where: Base-Base interactions energy: -393.356 where: short stacking energy: -155.957 Base-Backbone interact. energy: 1.119 local terms energy: -164.809171 where: bonds (distance) C4'-P energy: -39.459 bonds (distance) P-C4' energy: -14.641 flat angles C4'-P-C4' energy: -35.906 flat angles P-C4'-P energy: -29.249 tors. eta vs tors. theta energy: -45.555 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 402 Temperature: 1.050000 Total energy: -554.972410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.972410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.972410 (E_RNA) where: Base-Base interactions energy: -391.543 where: short stacking energy: -153.228 Base-Backbone interact. energy: 1.452 local terms energy: -164.881489 where: bonds (distance) C4'-P energy: -39.165 bonds (distance) P-C4' energy: -14.240 flat angles C4'-P-C4' energy: -34.896 flat angles P-C4'-P energy: -29.746 tors. eta vs tors. theta energy: -46.835 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 402 Temperature: 1.100000 Total energy: -554.092959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.092959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.092959 (E_RNA) where: Base-Base interactions energy: -397.157 where: short stacking energy: -151.963 Base-Backbone interact. energy: 1.445 local terms energy: -158.381222 where: bonds (distance) C4'-P energy: -39.147 bonds (distance) P-C4' energy: -14.350 flat angles C4'-P-C4' energy: -35.339 flat angles P-C4'-P energy: -24.101 tors. eta vs tors. theta energy: -45.444 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 402 Temperature: 1.150000 Total energy: -552.154697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.154697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.154697 (E_RNA) where: Base-Base interactions energy: -394.554 where: short stacking energy: -152.898 Base-Backbone interact. energy: 1.413 local terms energy: -159.012996 where: bonds (distance) C4'-P energy: -38.013 bonds (distance) P-C4' energy: -14.617 flat angles C4'-P-C4' energy: -36.132 flat angles P-C4'-P energy: -26.943 tors. eta vs tors. theta energy: -43.307 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 402 Temperature: 1.200000 Total energy: -549.018685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.018685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.018685 (E_RNA) where: Base-Base interactions energy: -397.559 where: short stacking energy: -148.432 Base-Backbone interact. energy: 1.529 local terms energy: -152.988610 where: bonds (distance) C4'-P energy: -39.031 bonds (distance) P-C4' energy: -12.669 flat angles C4'-P-C4' energy: -34.793 flat angles P-C4'-P energy: -23.732 tors. eta vs tors. theta energy: -42.763 Dist. restrs. and SS energy: 0.000 (S_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: 402 Temperature: 1.250000 Total energy: -544.646080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.646080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.646080 (E_RNA) where: Base-Base interactions energy: -391.051 where: short stacking energy: -145.281 Base-Backbone interact. energy: 1.445 local terms energy: -155.039840 where: bonds (distance) C4'-P energy: -36.511 bonds (distance) P-C4' energy: -15.191 flat angles C4'-P-C4' energy: -33.707 flat angles P-C4'-P energy: -26.325 tors. eta vs tors. theta energy: -43.306 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 402 Temperature: 1.300000 Total energy: -544.652386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.652386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.652386 (E_RNA) where: Base-Base interactions energy: -389.744 where: short stacking energy: -153.544 Base-Backbone interact. energy: 1.381 local terms energy: -156.289087 where: bonds (distance) C4'-P energy: -39.012 bonds (distance) P-C4' energy: -14.498 flat angles C4'-P-C4' energy: -34.807 flat angles P-C4'-P energy: -23.527 tors. eta vs tors. theta energy: -44.446 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 402 Temperature: 1.350000 Total energy: -543.273385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.273385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.273385 (E_RNA) where: Base-Base interactions energy: -388.233 where: short stacking energy: -151.328 Base-Backbone interact. energy: 1.205 local terms energy: -156.244927 where: bonds (distance) C4'-P energy: -36.047 bonds (distance) P-C4' energy: -14.967 flat angles C4'-P-C4' energy: -35.692 flat angles P-C4'-P energy: -26.878 tors. eta vs tors. theta energy: -42.661 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 403 Temperature: 0.900000 Total energy: -561.684801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.684801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.684801 (E_RNA) where: Base-Base interactions energy: -399.362 where: short stacking energy: -156.355 Base-Backbone interact. energy: 0.187 local terms energy: -162.510420 where: bonds (distance) C4'-P energy: -38.738 bonds (distance) P-C4' energy: -15.160 flat angles C4'-P-C4' energy: -35.939 flat angles P-C4'-P energy: -27.243 tors. eta vs tors. theta energy: -45.432 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 403 Temperature: 0.950000 Total energy: -557.151788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.151788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.151788 (E_RNA) where: Base-Base interactions energy: -398.598 where: short stacking energy: -156.359 Base-Backbone interact. energy: 1.457 local terms energy: -160.011199 where: bonds (distance) C4'-P energy: -39.769 bonds (distance) P-C4' energy: -15.647 flat angles C4'-P-C4' energy: -33.818 flat angles P-C4'-P energy: -28.214 tors. eta vs tors. theta energy: -42.564 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 403 Temperature: 1.000000 Total energy: -556.100904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.100904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.100904 (E_RNA) where: Base-Base interactions energy: -395.730 where: short stacking energy: -150.778 Base-Backbone interact. energy: 0.803 local terms energy: -161.173840 where: bonds (distance) C4'-P energy: -38.038 bonds (distance) P-C4' energy: -14.343 flat angles C4'-P-C4' energy: -34.486 flat angles P-C4'-P energy: -28.423 tors. eta vs tors. theta energy: -45.884 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 403 Temperature: 1.050000 Total energy: -550.813785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.813785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.813785 (E_RNA) where: Base-Base interactions energy: -390.140 where: short stacking energy: -144.625 Base-Backbone interact. energy: 1.474 local terms energy: -162.147394 where: bonds (distance) C4'-P energy: -39.885 bonds (distance) P-C4' energy: -15.389 flat angles C4'-P-C4' energy: -36.254 flat angles P-C4'-P energy: -29.673 tors. eta vs tors. theta energy: -40.947 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 403 Temperature: 1.100000 Total energy: -554.448896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.448896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.448896 (E_RNA) where: Base-Base interactions energy: -392.046 where: short stacking energy: -154.953 Base-Backbone interact. energy: 1.457 local terms energy: -163.860829 where: bonds (distance) C4'-P energy: -39.885 bonds (distance) P-C4' energy: -14.706 flat angles C4'-P-C4' energy: -35.623 flat angles P-C4'-P energy: -27.835 tors. eta vs tors. theta energy: -45.813 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 403 Temperature: 1.150000 Total energy: -543.006116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.006116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.006116 (E_RNA) where: Base-Base interactions energy: -387.549 where: short stacking energy: -151.883 Base-Backbone interact. energy: 1.391 local terms energy: -156.847829 where: bonds (distance) C4'-P energy: -39.636 bonds (distance) P-C4' energy: -14.117 flat angles C4'-P-C4' energy: -32.629 flat angles P-C4'-P energy: -25.631 tors. eta vs tors. theta energy: -44.835 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 403 Temperature: 1.200000 Total energy: -556.118208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.118208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.118208 (E_RNA) where: Base-Base interactions energy: -397.328 where: short stacking energy: -155.414 Base-Backbone interact. energy: 1.445 local terms energy: -160.234991 where: bonds (distance) C4'-P energy: -38.622 bonds (distance) P-C4' energy: -15.392 flat angles C4'-P-C4' energy: -34.792 flat angles P-C4'-P energy: -26.835 tors. eta vs tors. theta energy: -44.593 Dist. restrs. and SS energy: 0.000 (S_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: -546.536070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.536070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.536070 (E_RNA) where: Base-Base interactions energy: -391.348 where: short stacking energy: -150.116 Base-Backbone interact. energy: 1.456 local terms energy: -156.643856 where: bonds (distance) C4'-P energy: -37.372 bonds (distance) P-C4' energy: -14.050 flat angles C4'-P-C4' energy: -36.611 flat angles P-C4'-P energy: -27.069 tors. eta vs tors. theta energy: -41.541 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 403 Temperature: 1.300000 Total energy: -551.239284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.239284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.239284 (E_RNA) where: Base-Base interactions energy: -391.599 where: short stacking energy: -154.567 Base-Backbone interact. energy: 1.059 local terms energy: -160.698631 where: bonds (distance) C4'-P energy: -39.235 bonds (distance) P-C4' energy: -15.396 flat angles C4'-P-C4' energy: -35.514 flat angles P-C4'-P energy: -26.562 tors. eta vs tors. theta energy: -43.992 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 403 Temperature: 1.350000 Total energy: -540.973853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.973853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.973853 (E_RNA) where: Base-Base interactions energy: -388.029 where: short stacking energy: -147.448 Base-Backbone interact. energy: 1.331 local terms energy: -154.275772 where: bonds (distance) C4'-P energy: -38.730 bonds (distance) P-C4' energy: -14.436 flat angles C4'-P-C4' energy: -32.774 flat angles P-C4'-P energy: -27.902 tors. eta vs tors. theta energy: -40.434 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 404 Temperature: 0.900000 Total energy: -561.991390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.991390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.991390 (E_RNA) where: Base-Base interactions energy: -403.976 where: short stacking energy: -149.570 Base-Backbone interact. energy: 0.343 local terms energy: -158.358179 where: bonds (distance) C4'-P energy: -39.653 bonds (distance) P-C4' energy: -14.744 flat angles C4'-P-C4' energy: -33.514 flat angles P-C4'-P energy: -28.664 tors. eta vs tors. theta energy: -41.783 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 404 Temperature: 0.950000 Total energy: -555.917066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.917066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.917066 (E_RNA) where: Base-Base interactions energy: -395.399 where: short stacking energy: -153.578 Base-Backbone interact. energy: 1.444 local terms energy: -161.961912 where: bonds (distance) C4'-P energy: -39.885 bonds (distance) P-C4' energy: -14.089 flat angles C4'-P-C4' energy: -35.958 flat angles P-C4'-P energy: -27.776 tors. eta vs tors. theta energy: -44.255 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 404 Temperature: 1.000000 Total energy: -561.115195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.115195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.115195 (E_RNA) where: Base-Base interactions energy: -402.305 where: short stacking energy: -146.658 Base-Backbone interact. energy: 1.435 local terms energy: -160.244332 where: bonds (distance) C4'-P energy: -39.653 bonds (distance) P-C4' energy: -15.160 flat angles C4'-P-C4' energy: -36.213 flat angles P-C4'-P energy: -27.051 tors. eta vs tors. theta energy: -42.167 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 404 Temperature: 1.050000 Total energy: -553.528742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.528742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.528742 (E_RNA) where: Base-Base interactions energy: -400.309 where: short stacking energy: -147.410 Base-Backbone interact. energy: 1.371 local terms energy: -154.591150 where: bonds (distance) C4'-P energy: -36.386 bonds (distance) P-C4' energy: -14.501 flat angles C4'-P-C4' energy: -35.590 flat angles P-C4'-P energy: -26.482 tors. eta vs tors. theta energy: -41.632 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 404 Temperature: 1.100000 Total energy: -552.812764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.812764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.812764 (E_RNA) where: Base-Base interactions energy: -393.819 where: short stacking energy: -156.403 Base-Backbone interact. energy: 1.447 local terms energy: -160.440475 where: bonds (distance) C4'-P energy: -38.912 bonds (distance) P-C4' energy: -14.923 flat angles C4'-P-C4' energy: -36.639 flat angles P-C4'-P energy: -24.460 tors. eta vs tors. theta energy: -45.506 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 404 Temperature: 1.150000 Total energy: -557.822397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.822397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.822397 (E_RNA) where: Base-Base interactions energy: -402.008 where: short stacking energy: -148.202 Base-Backbone interact. energy: 1.619 local terms energy: -157.433671 where: bonds (distance) C4'-P energy: -39.165 bonds (distance) P-C4' energy: -13.144 flat angles C4'-P-C4' energy: -33.983 flat angles P-C4'-P energy: -28.281 tors. eta vs tors. theta energy: -42.861 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 404 Temperature: 1.200000 Total energy: -546.498971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.498971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.498971 (E_RNA) where: Base-Base interactions energy: -388.338 where: short stacking energy: -149.980 Base-Backbone interact. energy: -0.403 local terms energy: -157.757596 where: bonds (distance) C4'-P energy: -36.867 bonds (distance) P-C4' energy: -14.955 flat angles C4'-P-C4' energy: -33.393 flat angles P-C4'-P energy: -29.353 tors. eta vs tors. theta energy: -43.189 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 404 Temperature: 1.250000 Total energy: -548.849585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.849585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.849585 (E_RNA) where: Base-Base interactions energy: -388.318 where: short stacking energy: -144.896 Base-Backbone interact. energy: 1.353 local terms energy: -161.884653 where: bonds (distance) C4'-P energy: -39.459 bonds (distance) P-C4' energy: -15.653 flat angles C4'-P-C4' energy: -35.158 flat angles P-C4'-P energy: -26.946 tors. eta vs tors. theta energy: -44.669 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 404 Temperature: 1.300000 Total energy: -541.281008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.281008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.281008 (E_RNA) where: Base-Base interactions energy: -387.332 where: short stacking energy: -146.134 Base-Backbone interact. energy: 1.309 local terms energy: -155.257856 where: bonds (distance) C4'-P energy: -38.047 bonds (distance) P-C4' energy: -15.181 flat angles C4'-P-C4' energy: -34.914 flat angles P-C4'-P energy: -28.254 tors. eta vs tors. theta energy: -38.862 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 404 Temperature: 1.350000 Total energy: -547.528898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.528898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.528898 (E_RNA) where: Base-Base interactions energy: -393.819 where: short stacking energy: -148.144 Base-Backbone interact. energy: 1.431 local terms energy: -155.141392 where: bonds (distance) C4'-P energy: -38.524 bonds (distance) P-C4' energy: -15.392 flat angles C4'-P-C4' energy: -33.493 flat angles P-C4'-P energy: -27.117 tors. eta vs tors. theta energy: -40.615 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 405 Temperature: 0.900000 Total energy: -564.036190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.036190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.036190 (E_RNA) where: Base-Base interactions energy: -412.743 where: short stacking energy: -151.125 Base-Backbone interact. energy: 2.603 local terms energy: -153.896115 where: bonds (distance) C4'-P energy: -39.074 bonds (distance) P-C4' energy: -15.414 flat angles C4'-P-C4' energy: -30.052 flat angles P-C4'-P energy: -26.334 tors. eta vs tors. theta energy: -43.022 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 405 Temperature: 0.950000 Total energy: -563.726990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.726990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.726990 (E_RNA) where: Base-Base interactions energy: -406.815 where: short stacking energy: -147.221 Base-Backbone interact. energy: 2.336 local terms energy: -159.248056 where: bonds (distance) C4'-P energy: -39.015 bonds (distance) P-C4' energy: -14.280 flat angles C4'-P-C4' energy: -35.388 flat angles P-C4'-P energy: -27.203 tors. eta vs tors. theta energy: -43.362 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 405 Temperature: 1.000000 Total energy: -549.296445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.296445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.296445 (E_RNA) where: Base-Base interactions energy: -391.063 where: short stacking energy: -144.448 Base-Backbone interact. energy: 1.315 local terms energy: -159.547554 where: bonds (distance) C4'-P energy: -39.397 bonds (distance) P-C4' energy: -14.734 flat angles C4'-P-C4' energy: -35.915 flat angles P-C4'-P energy: -29.618 tors. eta vs tors. theta energy: -39.884 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 405 Temperature: 1.050000 Total energy: -551.746534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.746534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.746534 (E_RNA) where: Base-Base interactions energy: -391.640 where: short stacking energy: -155.477 Base-Backbone interact. energy: 1.281 local terms energy: -161.387280 where: bonds (distance) C4'-P energy: -38.279 bonds (distance) P-C4' energy: -15.184 flat angles C4'-P-C4' energy: -33.645 flat angles P-C4'-P energy: -28.227 tors. eta vs tors. theta energy: -46.051 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 405 Temperature: 1.100000 Total energy: -553.450621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.450621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.450621 (E_RNA) where: Base-Base interactions energy: -392.838 where: short stacking energy: -153.264 Base-Backbone interact. energy: 1.454 local terms energy: -162.067334 where: bonds (distance) C4'-P energy: -39.173 bonds (distance) P-C4' energy: -14.666 flat angles C4'-P-C4' energy: -35.678 flat angles P-C4'-P energy: -27.790 tors. eta vs tors. theta energy: -44.760 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 405 Temperature: 1.150000 Total energy: -547.660672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.660672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.660672 (E_RNA) where: Base-Base interactions energy: -387.795 where: short stacking energy: -150.853 Base-Backbone interact. energy: 1.246 local terms energy: -161.110955 where: bonds (distance) C4'-P energy: -38.800 bonds (distance) P-C4' energy: -14.973 flat angles C4'-P-C4' energy: -34.606 flat angles P-C4'-P energy: -26.748 tors. eta vs tors. theta energy: -45.984 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 405 Temperature: 1.200000 Total energy: -547.217423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.217423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.217423 (E_RNA) where: Base-Base interactions energy: -386.624 where: short stacking energy: -151.124 Base-Backbone interact. energy: 1.436 local terms energy: -162.030317 where: bonds (distance) C4'-P energy: -39.297 bonds (distance) P-C4' energy: -14.501 flat angles C4'-P-C4' energy: -36.926 flat angles P-C4'-P energy: -28.195 tors. eta vs tors. theta energy: -43.110 Dist. restrs. and SS energy: 0.000 (S_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: 405 Temperature: 1.250000 Total energy: -554.478108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.478108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.478108 (E_RNA) where: Base-Base interactions energy: -396.829 where: short stacking energy: -155.426 Base-Backbone interact. energy: 1.437 local terms energy: -159.086438 where: bonds (distance) C4'-P energy: -37.177 bonds (distance) P-C4' energy: -12.918 flat angles C4'-P-C4' energy: -34.068 flat angles P-C4'-P energy: -28.550 tors. eta vs tors. theta energy: -46.374 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 405 Temperature: 1.300000 Total energy: -551.987721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.987721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.987721 (E_RNA) where: Base-Base interactions energy: -389.351 where: short stacking energy: -153.701 Base-Backbone interact. energy: 1.456 local terms energy: -164.092722 where: bonds (distance) C4'-P energy: -39.467 bonds (distance) P-C4' energy: -15.392 flat angles C4'-P-C4' energy: -36.291 flat angles P-C4'-P energy: -28.320 tors. eta vs tors. theta energy: -44.623 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 405 Temperature: 1.350000 Total energy: -539.041598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.041598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.041598 (E_RNA) where: Base-Base interactions energy: -381.481 where: short stacking energy: -147.577 Base-Backbone interact. energy: 1.436 local terms energy: -158.996165 where: bonds (distance) C4'-P energy: -36.283 bonds (distance) P-C4' energy: -15.396 flat angles C4'-P-C4' energy: -34.496 flat angles P-C4'-P energy: -27.518 tors. eta vs tors. theta energy: -45.304 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 406 Temperature: 0.900000 Total energy: -572.600049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.600049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.600049 (E_RNA) where: Base-Base interactions energy: -415.457 where: short stacking energy: -152.913 Base-Backbone interact. energy: 1.941 local terms energy: -159.083848 where: bonds (distance) C4'-P energy: -38.382 bonds (distance) P-C4' energy: -15.417 flat angles C4'-P-C4' energy: -33.905 flat angles P-C4'-P energy: -28.511 tors. eta vs tors. theta energy: -42.869 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 406 Temperature: 0.950000 Total energy: -556.788827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.788827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.788827 (E_RNA) where: Base-Base interactions energy: -398.029 where: short stacking energy: -154.784 Base-Backbone interact. energy: 1.418 local terms energy: -160.177635 where: bonds (distance) C4'-P energy: -38.775 bonds (distance) P-C4' energy: -15.421 flat angles C4'-P-C4' energy: -34.173 flat angles P-C4'-P energy: -27.062 tors. eta vs tors. theta energy: -44.747 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 406 Temperature: 1.000000 Total energy: -555.301002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.301002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.301002 (E_RNA) where: Base-Base interactions energy: -395.716 where: short stacking energy: -155.680 Base-Backbone interact. energy: 1.384 local terms energy: -160.969282 where: bonds (distance) C4'-P energy: -38.444 bonds (distance) P-C4' energy: -14.083 flat angles C4'-P-C4' energy: -33.923 flat angles P-C4'-P energy: -29.246 tors. eta vs tors. theta energy: -45.273 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 406 Temperature: 1.050000 Total energy: -550.253119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.253119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.253119 (E_RNA) where: Base-Base interactions energy: -390.631 where: short stacking energy: -156.257 Base-Backbone interact. energy: 0.935 local terms energy: -160.557168 where: bonds (distance) C4'-P energy: -39.885 bonds (distance) P-C4' energy: -15.181 flat angles C4'-P-C4' energy: -33.658 flat angles P-C4'-P energy: -29.021 tors. eta vs tors. theta energy: -42.813 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 406 Temperature: 1.100000 Total energy: -551.496849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.496849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.496849 (E_RNA) where: Base-Base interactions energy: -393.933 where: short stacking energy: -149.553 Base-Backbone interact. energy: 1.440 local terms energy: -159.003907 where: bonds (distance) C4'-P energy: -37.520 bonds (distance) P-C4' energy: -15.421 flat angles C4'-P-C4' energy: -36.799 flat angles P-C4'-P energy: -28.301 tors. eta vs tors. theta energy: -40.963 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 406 Temperature: 1.150000 Total energy: -554.700237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.700237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.700237 (E_RNA) where: Base-Base interactions energy: -393.191 where: short stacking energy: -156.665 Base-Backbone interact. energy: 1.450 local terms energy: -162.959590 where: bonds (distance) C4'-P energy: -38.171 bonds (distance) P-C4' energy: -14.712 flat angles C4'-P-C4' energy: -35.182 flat angles P-C4'-P energy: -28.753 tors. eta vs tors. theta energy: -46.141 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 406 Temperature: 1.200000 Total energy: -552.662427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.662427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.662427 (E_RNA) where: Base-Base interactions energy: -390.496 where: short stacking energy: -150.086 Base-Backbone interact. energy: 1.391 local terms energy: -163.556842 where: bonds (distance) C4'-P energy: -39.574 bonds (distance) P-C4' energy: -15.414 flat angles C4'-P-C4' energy: -36.796 flat angles P-C4'-P energy: -28.963 tors. eta vs tors. theta energy: -42.809 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 406 Temperature: 1.250000 Total energy: -549.104080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.104080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.104080 (E_RNA) where: Base-Base interactions energy: -391.362 where: short stacking energy: -149.546 Base-Backbone interact. energy: 1.450 local terms energy: -159.191589 where: bonds (distance) C4'-P energy: -38.808 bonds (distance) P-C4' energy: -15.403 flat angles C4'-P-C4' energy: -36.184 flat angles P-C4'-P energy: -26.273 tors. eta vs tors. theta energy: -42.524 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 406 Temperature: 1.300000 Total energy: -539.522896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.522896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.522896 (E_RNA) where: Base-Base interactions energy: -383.172 where: short stacking energy: -139.888 Base-Backbone interact. energy: 1.394 local terms energy: -157.744357 where: bonds (distance) C4'-P energy: -38.337 bonds (distance) P-C4' energy: -14.923 flat angles C4'-P-C4' energy: -36.227 flat angles P-C4'-P energy: -27.716 tors. eta vs tors. theta energy: -40.542 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 406 Temperature: 1.350000 Total energy: -547.891725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.891725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.891725 (E_RNA) where: Base-Base interactions energy: -390.554 where: short stacking energy: -146.591 Base-Backbone interact. energy: 1.450 local terms energy: -158.786790 where: bonds (distance) C4'-P energy: -38.622 bonds (distance) P-C4' energy: -15.184 flat angles C4'-P-C4' energy: -35.679 flat angles P-C4'-P energy: -26.672 tors. eta vs tors. theta energy: -42.629 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 407 Temperature: 0.900000 Total energy: -569.009001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.009001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.009001 (E_RNA) where: Base-Base interactions energy: -415.031 where: short stacking energy: -154.397 Base-Backbone interact. energy: 1.716 local terms energy: -155.693666 where: bonds (distance) C4'-P energy: -38.333 bonds (distance) P-C4' energy: -13.405 flat angles C4'-P-C4' energy: -33.386 flat angles P-C4'-P energy: -29.003 tors. eta vs tors. theta energy: -41.566 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 407 Temperature: 0.950000 Total energy: -559.280659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.280659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.280659 (E_RNA) where: Base-Base interactions energy: -397.013 where: short stacking energy: -155.290 Base-Backbone interact. energy: 1.413 local terms energy: -163.681304 where: bonds (distance) C4'-P energy: -38.233 bonds (distance) P-C4' energy: -15.399 flat angles C4'-P-C4' energy: -36.378 flat angles P-C4'-P energy: -29.023 tors. eta vs tors. theta energy: -44.648 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 407 Temperature: 1.000000 Total energy: -555.328449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.328449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.328449 (E_RNA) where: Base-Base interactions energy: -396.916 where: short stacking energy: -151.153 Base-Backbone interact. energy: 1.088 local terms energy: -159.501085 where: bonds (distance) C4'-P energy: -39.359 bonds (distance) P-C4' energy: -15.403 flat angles C4'-P-C4' energy: -34.776 flat angles P-C4'-P energy: -28.854 tors. eta vs tors. theta energy: -41.110 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 407 Temperature: 1.050000 Total energy: -551.430125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.430125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.430125 (E_RNA) where: Base-Base interactions energy: -393.417 where: short stacking energy: -152.938 Base-Backbone interact. energy: 2.107 local terms energy: -160.120783 where: bonds (distance) C4'-P energy: -38.845 bonds (distance) P-C4' energy: -13.374 flat angles C4'-P-C4' energy: -36.558 flat angles P-C4'-P energy: -27.007 tors. eta vs tors. theta energy: -44.337 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 407 Temperature: 1.100000 Total energy: -551.598460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.598460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.598460 (E_RNA) where: Base-Base interactions energy: -394.792 where: short stacking energy: -158.584 Base-Backbone interact. energy: 0.584 local terms energy: -157.390489 where: bonds (distance) C4'-P energy: -34.453 bonds (distance) P-C4' energy: -15.650 flat angles C4'-P-C4' energy: -33.804 flat angles P-C4'-P energy: -28.496 tors. eta vs tors. theta energy: -44.987 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 407 Temperature: 1.150000 Total energy: -556.955598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.955598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.955598 (E_RNA) where: Base-Base interactions energy: -397.774 where: short stacking energy: -151.450 Base-Backbone interact. energy: 1.454 local terms energy: -160.634902 where: bonds (distance) C4'-P energy: -38.622 bonds (distance) P-C4' energy: -14.967 flat angles C4'-P-C4' energy: -36.219 flat angles P-C4'-P energy: -27.612 tors. eta vs tors. theta energy: -43.215 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 407 Temperature: 1.200000 Total energy: -551.343963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.343963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.343963 (E_RNA) where: Base-Base interactions energy: -390.254 where: short stacking energy: -154.231 Base-Backbone interact. energy: 1.429 local terms energy: -162.518912 where: bonds (distance) C4'-P energy: -39.459 bonds (distance) P-C4' energy: -12.908 flat angles C4'-P-C4' energy: -34.656 flat angles P-C4'-P energy: -28.896 tors. eta vs tors. theta energy: -46.601 Dist. restrs. and SS energy: 0.000 (S_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: 407 Temperature: 1.250000 Total energy: -546.542468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.542468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.542468 (E_RNA) where: Base-Base interactions energy: -388.671 where: short stacking energy: -152.770 Base-Backbone interact. energy: 1.429 local terms energy: -159.300610 where: bonds (distance) C4'-P energy: -39.289 bonds (distance) P-C4' energy: -15.181 flat angles C4'-P-C4' energy: -35.336 flat angles P-C4'-P energy: -25.890 tors. eta vs tors. theta energy: -43.604 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 407 Temperature: 1.300000 Total energy: -548.667575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.667575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.667575 (E_RNA) where: Base-Base interactions energy: -391.933 where: short stacking energy: -153.907 Base-Backbone interact. energy: 1.584 local terms energy: -158.318183 where: bonds (distance) C4'-P energy: -37.078 bonds (distance) P-C4' energy: -15.392 flat angles C4'-P-C4' energy: -35.479 flat angles P-C4'-P energy: -28.371 tors. eta vs tors. theta energy: -41.998 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 407 Temperature: 1.350000 Total energy: -552.721147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.721147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.721147 (E_RNA) where: Base-Base interactions energy: -392.262 where: short stacking energy: -154.652 Base-Backbone interact. energy: 1.058 local terms energy: -161.517354 where: bonds (distance) C4'-P energy: -38.880 bonds (distance) P-C4' energy: -13.697 flat angles C4'-P-C4' energy: -33.119 flat angles P-C4'-P energy: -28.864 tors. eta vs tors. theta energy: -46.958 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 408 Temperature: 0.900000 Total energy: -561.346098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.346098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.346098 (E_RNA) where: Base-Base interactions energy: -400.951 where: short stacking energy: -156.991 Base-Backbone interact. energy: 1.442 local terms energy: -161.837703 where: bonds (distance) C4'-P energy: -38.622 bonds (distance) P-C4' energy: -15.421 flat angles C4'-P-C4' energy: -36.328 flat angles P-C4'-P energy: -25.440 tors. eta vs tors. theta energy: -46.027 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 408 Temperature: 0.950000 Total energy: -561.279996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.279996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.279996 (E_RNA) where: Base-Base interactions energy: -403.534 where: short stacking energy: -147.583 Base-Backbone interact. energy: 1.406 local terms energy: -159.151792 where: bonds (distance) C4'-P energy: -37.790 bonds (distance) P-C4' energy: -14.930 flat angles C4'-P-C4' energy: -34.851 flat angles P-C4'-P energy: -27.626 tors. eta vs tors. theta energy: -43.954 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 408 Temperature: 1.000000 Total energy: -546.464582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.464582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.464582 (E_RNA) where: Base-Base interactions energy: -389.549 where: short stacking energy: -152.170 Base-Backbone interact. energy: 1.457 local terms energy: -158.372500 where: bonds (distance) C4'-P energy: -36.925 bonds (distance) P-C4' energy: -14.476 flat angles C4'-P-C4' energy: -35.268 flat angles P-C4'-P energy: -28.919 tors. eta vs tors. theta energy: -42.784 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 408 Temperature: 1.050000 Total energy: -547.289041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.289041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.289041 (E_RNA) where: Base-Base interactions energy: -389.662 where: short stacking energy: -148.314 Base-Backbone interact. energy: 1.357 local terms energy: -158.984972 where: bonds (distance) C4'-P energy: -36.312 bonds (distance) P-C4' energy: -15.653 flat angles C4'-P-C4' energy: -36.453 flat angles P-C4'-P energy: -27.695 tors. eta vs tors. theta energy: -42.871 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 408 Temperature: 1.100000 Total energy: -556.489209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.489209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.489209 (E_RNA) where: Base-Base interactions energy: -396.780 where: short stacking energy: -155.540 Base-Backbone interact. energy: 1.454 local terms energy: -161.163361 where: bonds (distance) C4'-P energy: -39.868 bonds (distance) P-C4' energy: -15.421 flat angles C4'-P-C4' energy: -33.819 flat angles P-C4'-P energy: -29.432 tors. eta vs tors. theta energy: -42.623 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 408 Temperature: 1.150000 Total energy: -552.474624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.474624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.474624 (E_RNA) where: Base-Base interactions energy: -395.076 where: short stacking energy: -154.052 Base-Backbone interact. energy: 1.087 local terms energy: -158.485367 where: bonds (distance) C4'-P energy: -38.622 bonds (distance) P-C4' energy: -11.675 flat angles C4'-P-C4' energy: -34.776 flat angles P-C4'-P energy: -29.410 tors. eta vs tors. theta energy: -44.002 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 408 Temperature: 1.200000 Total energy: -545.690434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.690434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.690434 (E_RNA) where: Base-Base interactions energy: -384.042 where: short stacking energy: -146.942 Base-Backbone interact. energy: 0.820 local terms energy: -162.468430 where: bonds (distance) C4'-P energy: -39.893 bonds (distance) P-C4' energy: -15.424 flat angles C4'-P-C4' energy: -34.561 flat angles P-C4'-P energy: -28.932 tors. eta vs tors. theta energy: -43.658 Dist. restrs. and SS energy: 0.000 (S_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: 408 Temperature: 1.250000 Total energy: -540.588748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.588748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.588748 (E_RNA) where: Base-Base interactions energy: -384.232 where: short stacking energy: -147.517 Base-Backbone interact. energy: 1.199 local terms energy: -157.555641 where: bonds (distance) C4'-P energy: -38.854 bonds (distance) P-C4' energy: -15.156 flat angles C4'-P-C4' energy: -36.309 flat angles P-C4'-P energy: -25.844 tors. eta vs tors. theta energy: -41.393 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 408 Temperature: 1.300000 Total energy: -544.538410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.538410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.538410 (E_RNA) where: Base-Base interactions energy: -392.162 where: short stacking energy: -139.088 Base-Backbone interact. energy: 1.077 local terms energy: -153.453308 where: bonds (distance) C4'-P energy: -37.441 bonds (distance) P-C4' energy: -15.396 flat angles C4'-P-C4' energy: -33.665 flat angles P-C4'-P energy: -27.441 tors. eta vs tors. theta energy: -39.511 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 408 Temperature: 1.350000 Total energy: -542.512030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.512030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.512030 (E_RNA) where: Base-Base interactions energy: -385.615 where: short stacking energy: -149.550 Base-Backbone interact. energy: 2.347 local terms energy: -159.243207 where: bonds (distance) C4'-P energy: -38.614 bonds (distance) P-C4' energy: -15.417 flat angles C4'-P-C4' energy: -35.023 flat angles P-C4'-P energy: -27.829 tors. eta vs tors. theta energy: -42.360 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 409 Temperature: 0.900000 Total energy: -557.776464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.776464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.776464 (E_RNA) where: Base-Base interactions energy: -393.086 where: short stacking energy: -156.405 Base-Backbone interact. energy: 0.972 local terms energy: -165.662757 where: bonds (distance) C4'-P energy: -39.777 bonds (distance) P-C4' energy: -15.188 flat angles C4'-P-C4' energy: -36.347 flat angles P-C4'-P energy: -28.409 tors. eta vs tors. theta energy: -45.942 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 409 Temperature: 0.950000 Total energy: -550.906757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.906757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.906757 (E_RNA) where: Base-Base interactions energy: -392.778 where: short stacking energy: -144.345 Base-Backbone interact. energy: 1.376 local terms energy: -159.504698 where: bonds (distance) C4'-P energy: -39.893 bonds (distance) P-C4' energy: -14.930 flat angles C4'-P-C4' energy: -35.640 flat angles P-C4'-P energy: -26.608 tors. eta vs tors. theta energy: -42.433 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 409 Temperature: 1.000000 Total energy: -559.763998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.763998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.763998 (E_RNA) where: Base-Base interactions energy: -397.439 where: short stacking energy: -152.802 Base-Backbone interact. energy: 0.330 local terms energy: -162.655266 where: bonds (distance) C4'-P energy: -39.367 bonds (distance) P-C4' energy: -15.392 flat angles C4'-P-C4' energy: -35.015 flat angles P-C4'-P energy: -29.546 tors. eta vs tors. theta energy: -43.335 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 409 Temperature: 1.050000 Total energy: -544.898303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.898303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.898303 (E_RNA) where: Base-Base interactions energy: -387.634 where: short stacking energy: -151.742 Base-Backbone interact. energy: 1.457 local terms energy: -158.721698 where: bonds (distance) C4'-P energy: -37.923 bonds (distance) P-C4' energy: -15.392 flat angles C4'-P-C4' energy: -35.516 flat angles P-C4'-P energy: -27.072 tors. eta vs tors. theta energy: -42.818 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 409 Temperature: 1.100000 Total energy: -555.894850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.894850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.894850 (E_RNA) where: Base-Base interactions energy: -397.598 where: short stacking energy: -153.143 Base-Backbone interact. energy: 2.168 local terms energy: -160.464069 where: bonds (distance) C4'-P energy: -40.001 bonds (distance) P-C4' energy: -15.392 flat angles C4'-P-C4' energy: -35.413 flat angles P-C4'-P energy: -25.878 tors. eta vs tors. theta energy: -43.781 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 409 Temperature: 1.150000 Total energy: -541.645881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.645881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.645881 (E_RNA) where: Base-Base interactions energy: -383.217 where: short stacking energy: -148.573 Base-Backbone interact. energy: 1.249 local terms energy: -159.677394 where: bonds (distance) C4'-P energy: -38.751 bonds (distance) P-C4' energy: -15.417 flat angles C4'-P-C4' energy: -36.416 flat angles P-C4'-P energy: -26.389 tors. eta vs tors. theta energy: -42.704 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 409 Temperature: 1.200000 Total energy: -552.779820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.779820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.779820 (E_RNA) where: Base-Base interactions energy: -401.887 where: short stacking energy: -143.543 Base-Backbone interact. energy: 1.186 local terms energy: -152.078701 where: bonds (distance) C4'-P energy: -38.312 bonds (distance) P-C4' energy: -14.240 flat angles C4'-P-C4' energy: -33.645 flat angles P-C4'-P energy: -26.063 tors. eta vs tors. theta energy: -39.819 Dist. restrs. and SS energy: 0.000 (S_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: 409 Temperature: 1.250000 Total energy: -544.480115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.480115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.480115 (E_RNA) where: Base-Base interactions energy: -391.894 where: short stacking energy: -147.963 Base-Backbone interact. energy: 1.127 local terms energy: -153.714066 where: bonds (distance) C4'-P energy: -35.948 bonds (distance) P-C4' energy: -14.610 flat angles C4'-P-C4' energy: -31.682 flat angles P-C4'-P energy: -27.707 tors. eta vs tors. theta energy: -43.768 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 409 Temperature: 1.300000 Total energy: -548.580941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.580941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.580941 (E_RNA) where: Base-Base interactions energy: -391.344 where: short stacking energy: -150.142 Base-Backbone interact. energy: 1.456 local terms energy: -158.692798 where: bonds (distance) C4'-P energy: -39.049 bonds (distance) P-C4' energy: -15.653 flat angles C4'-P-C4' energy: -33.605 flat angles P-C4'-P energy: -28.234 tors. eta vs tors. theta energy: -42.152 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 409 Temperature: 1.350000 Total energy: -549.306287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.306287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.306287 (E_RNA) where: Base-Base interactions energy: -388.946 where: short stacking energy: -150.968 Base-Backbone interact. energy: 1.426 local terms energy: -161.785985 where: bonds (distance) C4'-P energy: -39.041 bonds (distance) P-C4' energy: -14.734 flat angles C4'-P-C4' energy: -35.248 flat angles P-C4'-P energy: -27.852 tors. eta vs tors. theta energy: -44.911 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 410 Temperature: 0.900000 Total energy: -556.362402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.362402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.362402 (E_RNA) where: Base-Base interactions energy: -397.121 where: short stacking energy: -145.569 Base-Backbone interact. energy: 1.402 local terms energy: -160.642863 where: bonds (distance) C4'-P energy: -39.769 bonds (distance) P-C4' energy: -15.647 flat angles C4'-P-C4' energy: -36.007 flat angles P-C4'-P energy: -27.486 tors. eta vs tors. theta energy: -41.734 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 410 Temperature: 0.950000 Total energy: -557.908607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.908607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.908607 (E_RNA) where: Base-Base interactions energy: -397.900 where: short stacking energy: -152.184 Base-Backbone interact. energy: 1.450 local terms energy: -161.457913 where: bonds (distance) C4'-P energy: -38.333 bonds (distance) P-C4' energy: -14.734 flat angles C4'-P-C4' energy: -36.658 flat angles P-C4'-P energy: -28.519 tors. eta vs tors. theta energy: -43.215 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 410 Temperature: 1.000000 Total energy: -548.183690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.183690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.183690 (E_RNA) where: Base-Base interactions energy: -389.094 where: short stacking energy: -148.248 Base-Backbone interact. energy: 1.449 local terms energy: -160.538457 where: bonds (distance) C4'-P energy: -39.351 bonds (distance) P-C4' energy: -14.022 flat angles C4'-P-C4' energy: -35.669 flat angles P-C4'-P energy: -28.445 tors. eta vs tors. theta energy: -43.051 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 410 Temperature: 1.050000 Total energy: -555.883335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.883335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.883335 (E_RNA) where: Base-Base interactions energy: -398.355 where: short stacking energy: -153.128 Base-Backbone interact. energy: 1.453 local terms energy: -158.981159 where: bonds (distance) C4'-P energy: -39.023 bonds (distance) P-C4' energy: -14.706 flat angles C4'-P-C4' energy: -35.430 flat angles P-C4'-P energy: -27.667 tors. eta vs tors. theta energy: -42.155 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 410 Temperature: 1.100000 Total energy: -547.526099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.526099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.526099 (E_RNA) where: Base-Base interactions energy: -390.133 where: short stacking energy: -151.414 Base-Backbone interact. energy: 1.412 local terms energy: -158.805179 where: bonds (distance) C4'-P energy: -39.227 bonds (distance) P-C4' energy: -15.417 flat angles C4'-P-C4' energy: -35.287 flat angles P-C4'-P energy: -28.007 tors. eta vs tors. theta energy: -40.867 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 410 Temperature: 1.150000 Total energy: -550.569953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.569953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.569953 (E_RNA) where: Base-Base interactions energy: -392.437 where: short stacking energy: -144.922 Base-Backbone interact. energy: 1.351 local terms energy: -159.484336 where: bonds (distance) C4'-P energy: -38.519 bonds (distance) P-C4' energy: -14.498 flat angles C4'-P-C4' energy: -36.269 flat angles P-C4'-P energy: -29.416 tors. eta vs tors. theta energy: -40.783 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 410 Temperature: 1.200000 Total energy: -553.091129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.091129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.091129 (E_RNA) where: Base-Base interactions energy: -389.284 where: short stacking energy: -154.447 Base-Backbone interact. energy: -1.359 local terms energy: -162.448741 where: bonds (distance) C4'-P energy: -38.535 bonds (distance) P-C4' energy: -14.350 flat angles C4'-P-C4' energy: -33.611 flat angles P-C4'-P energy: -29.256 tors. eta vs tors. theta energy: -46.697 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 410 Temperature: 1.250000 Total energy: -554.636060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.636060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.636060 (E_RNA) where: Base-Base interactions energy: -400.476 where: short stacking energy: -154.339 Base-Backbone interact. energy: 1.443 local terms energy: -155.603044 where: bonds (distance) C4'-P energy: -38.684 bonds (distance) P-C4' energy: -14.642 flat angles C4'-P-C4' energy: -34.177 flat angles P-C4'-P energy: -26.583 tors. eta vs tors. theta energy: -41.518 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 410 Temperature: 1.300000 Total energy: -544.613328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.613328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.613328 (E_RNA) where: Base-Base interactions energy: -388.873 where: short stacking energy: -152.443 Base-Backbone interact. energy: 1.426 local terms energy: -157.165760 where: bonds (distance) C4'-P energy: -37.557 bonds (distance) P-C4' energy: -12.648 flat angles C4'-P-C4' energy: -34.625 flat angles P-C4'-P energy: -28.399 tors. eta vs tors. theta energy: -43.938 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 410 Temperature: 1.350000 Total energy: -544.569287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.569287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.569287 (E_RNA) where: Base-Base interactions energy: -386.557 where: short stacking energy: -149.131 Base-Backbone interact. energy: 1.445 local terms energy: -159.456634 where: bonds (distance) C4'-P energy: -39.273 bonds (distance) P-C4' energy: -15.653 flat angles C4'-P-C4' energy: -35.236 flat angles P-C4'-P energy: -27.348 tors. eta vs tors. theta energy: -41.946 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 411 Temperature: 0.900000 Total energy: -553.094278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.094278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.094278 (E_RNA) where: Base-Base interactions energy: -393.461 where: short stacking energy: -157.446 Base-Backbone interact. energy: 1.431 local terms energy: -161.064308 where: bonds (distance) C4'-P energy: -39.119 bonds (distance) P-C4' energy: -14.734 flat angles C4'-P-C4' energy: -35.694 flat angles P-C4'-P energy: -28.191 tors. eta vs tors. theta energy: -43.327 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 411 Temperature: 0.950000 Total energy: -562.092421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.092421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.092421 (E_RNA) where: Base-Base interactions energy: -400.102 where: short stacking energy: -153.778 Base-Backbone interact. energy: 1.446 local terms energy: -163.437003 where: bonds (distance) C4'-P energy: -40.001 bonds (distance) P-C4' energy: -14.286 flat angles C4'-P-C4' energy: -35.968 flat angles P-C4'-P energy: -30.080 tors. eta vs tors. theta energy: -43.102 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 411 Temperature: 1.000000 Total energy: -548.261633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.261633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.261633 (E_RNA) where: Base-Base interactions energy: -392.288 where: short stacking energy: -151.591 Base-Backbone interact. energy: 1.098 local terms energy: -157.071258 where: bonds (distance) C4'-P energy: -36.855 bonds (distance) P-C4' energy: -13.722 flat angles C4'-P-C4' energy: -35.974 flat angles P-C4'-P energy: -26.300 tors. eta vs tors. theta energy: -44.221 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 411 Temperature: 1.050000 Total energy: -554.054139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.054139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.054139 (E_RNA) where: Base-Base interactions energy: -395.328 where: short stacking energy: -148.352 Base-Backbone interact. energy: 1.243 local terms energy: -159.969106 where: bonds (distance) C4'-P energy: -38.625 bonds (distance) P-C4' energy: -15.414 flat angles C4'-P-C4' energy: -36.196 flat angles P-C4'-P energy: -29.414 tors. eta vs tors. theta energy: -40.319 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 411 Temperature: 1.100000 Total energy: -549.076614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.076614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.076614 (E_RNA) where: Base-Base interactions energy: -389.843 where: short stacking energy: -145.642 Base-Backbone interact. energy: 1.446 local terms energy: -160.680034 where: bonds (distance) C4'-P energy: -38.899 bonds (distance) P-C4' energy: -15.396 flat angles C4'-P-C4' energy: -36.289 flat angles P-C4'-P energy: -28.898 tors. eta vs tors. theta energy: -41.199 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 411 Temperature: 1.150000 Total energy: -550.897282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.897282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.897282 (E_RNA) where: Base-Base interactions energy: -393.498 where: short stacking energy: -152.601 Base-Backbone interact. energy: 1.561 local terms energy: -158.959650 where: bonds (distance) C4'-P energy: -37.595 bonds (distance) P-C4' energy: -15.421 flat angles C4'-P-C4' energy: -34.739 flat angles P-C4'-P energy: -28.105 tors. eta vs tors. theta energy: -43.099 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 411 Temperature: 1.200000 Total energy: -549.609847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.609847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.609847 (E_RNA) where: Base-Base interactions energy: -388.634 where: short stacking energy: -153.308 Base-Backbone interact. energy: 1.454 local terms energy: -162.430336 where: bonds (distance) C4'-P energy: -39.003 bonds (distance) P-C4' energy: -14.473 flat angles C4'-P-C4' energy: -34.914 flat angles P-C4'-P energy: -28.687 tors. eta vs tors. theta energy: -45.353 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 411 Temperature: 1.250000 Total energy: -550.677167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.677167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.677167 (E_RNA) where: Base-Base interactions energy: -391.250 where: short stacking energy: -148.460 Base-Backbone interact. energy: 1.288 local terms energy: -160.715289 where: bonds (distance) C4'-P energy: -37.559 bonds (distance) P-C4' energy: -15.392 flat angles C4'-P-C4' energy: -34.992 flat angles P-C4'-P energy: -29.515 tors. eta vs tors. theta energy: -43.258 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 411 Temperature: 1.300000 Total energy: -548.537260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.537260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.537260 (E_RNA) where: Base-Base interactions energy: -387.480 where: short stacking energy: -151.173 Base-Backbone interact. energy: 1.441 local terms energy: -162.498663 where: bonds (distance) C4'-P energy: -38.730 bonds (distance) P-C4' energy: -12.979 flat angles C4'-P-C4' energy: -35.311 flat angles P-C4'-P energy: -29.491 tors. eta vs tors. theta energy: -45.988 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 411 Temperature: 1.350000 Total energy: -543.961271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.961271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.961271 (E_RNA) where: Base-Base interactions energy: -386.126 where: short stacking energy: -145.742 Base-Backbone interact. energy: 1.214 local terms energy: -159.048657 where: bonds (distance) C4'-P energy: -39.227 bonds (distance) P-C4' energy: -14.480 flat angles C4'-P-C4' energy: -34.935 flat angles P-C4'-P energy: -28.814 tors. eta vs tors. theta energy: -41.594 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 412 Temperature: 0.900000 Total energy: -560.179195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.179195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.179195 (E_RNA) where: Base-Base interactions energy: -396.744 where: short stacking energy: -153.856 Base-Backbone interact. energy: -0.014 local terms energy: -163.421299 where: bonds (distance) C4'-P energy: -39.074 bonds (distance) P-C4' energy: -15.653 flat angles C4'-P-C4' energy: -36.166 flat angles P-C4'-P energy: -29.772 tors. eta vs tors. theta energy: -42.756 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 412 Temperature: 0.950000 Total energy: -550.858057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.858057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.858057 (E_RNA) where: Base-Base interactions energy: -392.489 where: short stacking energy: -153.053 Base-Backbone interact. energy: 1.406 local terms energy: -159.775096 where: bonds (distance) C4'-P energy: -39.181 bonds (distance) P-C4' energy: -13.337 flat angles C4'-P-C4' energy: -36.692 flat angles P-C4'-P energy: -28.623 tors. eta vs tors. theta energy: -41.941 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 412 Temperature: 1.000000 Total energy: -560.488103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.488103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.488103 (E_RNA) where: Base-Base interactions energy: -401.239 where: short stacking energy: -154.516 Base-Backbone interact. energy: -0.441 local terms energy: -158.808017 where: bonds (distance) C4'-P energy: -39.003 bonds (distance) P-C4' energy: -14.215 flat angles C4'-P-C4' energy: -34.632 flat angles P-C4'-P energy: -27.390 tors. eta vs tors. theta energy: -43.568 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 412 Temperature: 1.050000 Total energy: -542.593640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.593640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.593640 (E_RNA) where: Base-Base interactions energy: -384.438 where: short stacking energy: -151.516 Base-Backbone interact. energy: 1.375 local terms energy: -159.530709 where: bonds (distance) C4'-P energy: -39.359 bonds (distance) P-C4' energy: -15.657 flat angles C4'-P-C4' energy: -35.410 flat angles P-C4'-P energy: -28.550 tors. eta vs tors. theta energy: -40.555 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 412 Temperature: 1.100000 Total energy: -559.541633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.541633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.541633 (E_RNA) where: Base-Base interactions energy: -403.777 where: short stacking energy: -148.731 Base-Backbone interact. energy: 2.436 local terms energy: -158.200549 where: bonds (distance) C4'-P energy: -36.342 bonds (distance) P-C4' energy: -15.191 flat angles C4'-P-C4' energy: -35.634 flat angles P-C4'-P energy: -27.628 tors. eta vs tors. theta energy: -43.405 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 412 Temperature: 1.150000 Total energy: -549.937200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.937200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.937200 (E_RNA) where: Base-Base interactions energy: -388.907 where: short stacking energy: -152.649 Base-Backbone interact. energy: 1.389 local terms energy: -162.418594 where: bonds (distance) C4'-P energy: -39.769 bonds (distance) P-C4' energy: -15.417 flat angles C4'-P-C4' energy: -34.194 flat angles P-C4'-P energy: -29.022 tors. eta vs tors. theta energy: -44.017 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 412 Temperature: 1.200000 Total energy: -551.757225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.757225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.757225 (E_RNA) where: Base-Base interactions energy: -397.329 where: short stacking energy: -156.126 Base-Backbone interact. energy: 1.258 local terms energy: -155.686114 where: bonds (distance) C4'-P energy: -39.041 bonds (distance) P-C4' energy: -14.927 flat angles C4'-P-C4' energy: -31.954 flat angles P-C4'-P energy: -25.869 tors. eta vs tors. theta energy: -43.895 Dist. restrs. and SS energy: 0.000 (S_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: -549.001560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.001560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.001560 (E_RNA) where: Base-Base interactions energy: -390.648 where: short stacking energy: -145.289 Base-Backbone interact. energy: 1.452 local terms energy: -159.805263 where: bonds (distance) C4'-P energy: -38.792 bonds (distance) P-C4' energy: -15.657 flat angles C4'-P-C4' energy: -35.684 flat angles P-C4'-P energy: -28.678 tors. eta vs tors. theta energy: -40.995 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 412 Temperature: 1.300000 Total energy: -551.592223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.592223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.592223 (E_RNA) where: Base-Base interactions energy: -400.134 where: short stacking energy: -147.022 Base-Backbone interact. energy: 1.375 local terms energy: -152.833468 where: bonds (distance) C4'-P energy: -35.588 bonds (distance) P-C4' energy: -15.135 flat angles C4'-P-C4' energy: -33.431 flat angles P-C4'-P energy: -26.051 tors. eta vs tors. theta energy: -42.629 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 412 Temperature: 1.350000 Total energy: -542.498144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.498144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.498144 (E_RNA) where: Base-Base interactions energy: -384.626 where: short stacking energy: -144.365 Base-Backbone interact. energy: 1.322 local terms energy: -159.194940 where: bonds (distance) C4'-P energy: -39.653 bonds (distance) P-C4' energy: -14.973 flat angles C4'-P-C4' energy: -33.786 flat angles P-C4'-P energy: -28.889 tors. eta vs tors. theta energy: -41.893 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 413 Temperature: 0.900000 Total energy: -556.111892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.111892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.111892 (E_RNA) where: Base-Base interactions energy: -397.199 where: short stacking energy: -153.821 Base-Backbone interact. energy: 1.437 local terms energy: -160.349944 where: bonds (distance) C4'-P energy: -38.402 bonds (distance) P-C4' energy: -14.730 flat angles C4'-P-C4' energy: -36.187 flat angles P-C4'-P energy: -27.749 tors. eta vs tors. theta energy: -43.282 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 413 Temperature: 0.950000 Total energy: -564.619085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.619085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.619085 (E_RNA) where: Base-Base interactions energy: -406.307 where: short stacking energy: -148.354 Base-Backbone interact. energy: 1.352 local terms energy: -159.663965 where: bonds (distance) C4'-P energy: -38.764 bonds (distance) P-C4' energy: -15.131 flat angles C4'-P-C4' energy: -36.025 flat angles P-C4'-P energy: -27.499 tors. eta vs tors. theta energy: -42.245 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 413 Temperature: 1.000000 Total energy: -553.804326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.804326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.804326 (E_RNA) where: Base-Base interactions energy: -393.333 where: short stacking energy: -152.693 Base-Backbone interact. energy: 1.456 local terms energy: -161.927274 where: bonds (distance) C4'-P energy: -39.591 bonds (distance) P-C4' energy: -14.967 flat angles C4'-P-C4' energy: -34.764 flat angles P-C4'-P energy: -28.238 tors. eta vs tors. theta energy: -44.367 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 413 Temperature: 1.050000 Total energy: -563.674049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.674049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.674049 (E_RNA) where: Base-Base interactions energy: -408.816 where: short stacking energy: -155.156 Base-Backbone interact. energy: 1.646 local terms energy: -156.504408 where: bonds (distance) C4'-P energy: -36.946 bonds (distance) P-C4' energy: -14.240 flat angles C4'-P-C4' energy: -34.804 flat angles P-C4'-P energy: -28.772 tors. eta vs tors. theta energy: -41.743 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 413 Temperature: 1.100000 Total energy: -544.843057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.843057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.843057 (E_RNA) where: Base-Base interactions energy: -387.177 where: short stacking energy: -151.354 Base-Backbone interact. energy: 1.221 local terms energy: -158.886792 where: bonds (distance) C4'-P energy: -38.779 bonds (distance) P-C4' energy: -12.940 flat angles C4'-P-C4' energy: -35.993 flat angles P-C4'-P energy: -28.542 tors. eta vs tors. theta energy: -42.632 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 413 Temperature: 1.150000 Total energy: -552.509202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.509202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.509202 (E_RNA) where: Base-Base interactions energy: -394.902 where: short stacking energy: -157.263 Base-Backbone interact. energy: 1.391 local terms energy: -158.998188 where: bonds (distance) C4'-P energy: -36.312 bonds (distance) P-C4' energy: -14.967 flat angles C4'-P-C4' energy: -35.095 flat angles P-C4'-P energy: -26.399 tors. eta vs tors. theta energy: -46.226 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 413 Temperature: 1.200000 Total energy: -543.696636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.696636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.696636 (E_RNA) where: Base-Base interactions energy: -384.242 where: short stacking energy: -148.968 Base-Backbone interact. energy: 1.217 local terms energy: -160.671455 where: bonds (distance) C4'-P energy: -39.876 bonds (distance) P-C4' energy: -15.421 flat angles C4'-P-C4' energy: -35.287 flat angles P-C4'-P energy: -29.104 tors. eta vs tors. theta energy: -40.984 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 413 Temperature: 1.250000 Total energy: -543.282758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.282758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.282758 (E_RNA) where: Base-Base interactions energy: -388.925 where: short stacking energy: -149.187 Base-Backbone interact. energy: 1.407 local terms energy: -155.765120 where: bonds (distance) C4'-P energy: -39.031 bonds (distance) P-C4' energy: -15.160 flat angles C4'-P-C4' energy: -33.070 flat angles P-C4'-P energy: -28.052 tors. eta vs tors. theta energy: -40.452 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 413 Temperature: 1.300000 Total energy: -531.224954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.224954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.224954 (E_RNA) where: Base-Base interactions energy: -382.162 where: short stacking energy: -140.805 Base-Backbone interact. energy: 2.476 local terms energy: -151.538881 where: bonds (distance) C4'-P energy: -38.527 bonds (distance) P-C4' energy: -13.374 flat angles C4'-P-C4' energy: -35.552 flat angles P-C4'-P energy: -28.585 tors. eta vs tors. theta energy: -35.501 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 413 Temperature: 1.350000 Total energy: -536.425038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.425038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.425038 (E_RNA) where: Base-Base interactions energy: -384.774 where: short stacking energy: -141.437 Base-Backbone interact. energy: 1.370 local terms energy: -153.020994 where: bonds (distance) C4'-P energy: -39.023 bonds (distance) P-C4' energy: -11.607 flat angles C4'-P-C4' energy: -33.151 flat angles P-C4'-P energy: -26.291 tors. eta vs tors. theta energy: -42.949 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 414 Temperature: 0.900000 Total energy: -563.538490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.538490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.538490 (E_RNA) where: Base-Base interactions energy: -403.157 where: short stacking energy: -149.454 Base-Backbone interact. energy: -0.791 local terms energy: -159.590397 where: bonds (distance) C4'-P energy: -39.057 bonds (distance) P-C4' energy: -15.156 flat angles C4'-P-C4' energy: -35.036 flat angles P-C4'-P energy: -27.998 tors. eta vs tors. theta energy: -42.343 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 414 Temperature: 0.950000 Total energy: -564.430946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.430946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.430946 (E_RNA) where: Base-Base interactions energy: -411.136 where: short stacking energy: -153.918 Base-Backbone interact. energy: 0.424 local terms energy: -153.718793 where: bonds (distance) C4'-P energy: -38.742 bonds (distance) P-C4' energy: -15.653 flat angles C4'-P-C4' energy: -31.133 flat angles P-C4'-P energy: -26.550 tors. eta vs tors. theta energy: -41.641 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 414 Temperature: 1.000000 Total energy: -556.009618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.009618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.009618 (E_RNA) where: Base-Base interactions energy: -396.348 where: short stacking energy: -152.290 Base-Backbone interact. energy: 1.453 local terms energy: -161.114245 where: bonds (distance) C4'-P energy: -39.289 bonds (distance) P-C4' energy: -14.874 flat angles C4'-P-C4' energy: -36.730 flat angles P-C4'-P energy: -27.823 tors. eta vs tors. theta energy: -42.399 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 414 Temperature: 1.050000 Total energy: -549.383782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.383782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.383782 (E_RNA) where: Base-Base interactions energy: -391.975 where: short stacking energy: -154.406 Base-Backbone interact. energy: 1.445 local terms energy: -158.853784 where: bonds (distance) C4'-P energy: -37.605 bonds (distance) P-C4' energy: -13.725 flat angles C4'-P-C4' energy: -35.656 flat angles P-C4'-P energy: -26.865 tors. eta vs tors. theta energy: -45.003 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 414 Temperature: 1.100000 Total energy: -548.651257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.651257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.651257 (E_RNA) where: Base-Base interactions energy: -393.239 where: short stacking energy: -149.585 Base-Backbone interact. energy: 2.447 local terms energy: -157.859409 where: bonds (distance) C4'-P energy: -39.247 bonds (distance) P-C4' energy: -15.650 flat angles C4'-P-C4' energy: -36.362 flat angles P-C4'-P energy: -26.937 tors. eta vs tors. theta energy: -39.664 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 414 Temperature: 1.150000 Total energy: -549.034735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.034735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.034735 (E_RNA) where: Base-Base interactions energy: -389.747 where: short stacking energy: -152.109 Base-Backbone interact. energy: 1.457 local terms energy: -160.744838 where: bonds (distance) C4'-P energy: -39.690 bonds (distance) P-C4' energy: -14.644 flat angles C4'-P-C4' energy: -36.621 flat angles P-C4'-P energy: -25.148 tors. eta vs tors. theta energy: -44.642 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 414 Temperature: 1.200000 Total energy: -540.679962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.679962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.679962 (E_RNA) where: Base-Base interactions energy: -382.940 where: short stacking energy: -139.227 Base-Backbone interact. energy: 1.368 local terms energy: -159.107127 where: bonds (distance) C4'-P energy: -38.055 bonds (distance) P-C4' energy: -15.392 flat angles C4'-P-C4' energy: -35.527 flat angles P-C4'-P energy: -28.033 tors. eta vs tors. theta energy: -42.100 Dist. restrs. and SS energy: 0.000 (S_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: -554.319898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.319898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.319898 (E_RNA) where: Base-Base interactions energy: -396.239 where: short stacking energy: -147.043 Base-Backbone interact. energy: 1.637 local terms energy: -159.718291 where: bonds (distance) C4'-P energy: -37.514 bonds (distance) P-C4' energy: -15.657 flat angles C4'-P-C4' energy: -35.154 flat angles P-C4'-P energy: -28.070 tors. eta vs tors. theta energy: -43.324 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 414 Temperature: 1.300000 Total energy: -545.493017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.493017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.493017 (E_RNA) where: Base-Base interactions energy: -390.257 where: short stacking energy: -150.588 Base-Backbone interact. energy: 1.292 local terms energy: -156.528356 where: bonds (distance) C4'-P energy: -38.845 bonds (distance) P-C4' energy: -15.417 flat angles C4'-P-C4' energy: -34.709 flat angles P-C4'-P energy: -25.354 tors. eta vs tors. theta energy: -42.202 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 414 Temperature: 1.350000 Total energy: -540.593096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.593096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.593096 (E_RNA) where: Base-Base interactions energy: -386.503 where: short stacking energy: -148.950 Base-Backbone interact. energy: 1.450 local terms energy: -155.540225 where: bonds (distance) C4'-P energy: -39.173 bonds (distance) P-C4' energy: -15.399 flat angles C4'-P-C4' energy: -36.202 flat angles P-C4'-P energy: -23.787 tors. eta vs tors. theta energy: -40.978 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 415 Temperature: 0.900000 Total energy: -563.220673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.220673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.220673 (E_RNA) where: Base-Base interactions energy: -404.091 where: short stacking energy: -151.259 Base-Backbone interact. energy: 1.441 local terms energy: -160.570379 where: bonds (distance) C4'-P energy: -39.049 bonds (distance) P-C4' energy: -14.706 flat angles C4'-P-C4' energy: -35.505 flat angles P-C4'-P energy: -29.344 tors. eta vs tors. theta energy: -41.967 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 415 Temperature: 0.950000 Total energy: -549.765161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.765161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.765161 (E_RNA) where: Base-Base interactions energy: -391.840 where: short stacking energy: -149.121 Base-Backbone interact. energy: 1.455 local terms energy: -159.379580 where: bonds (distance) C4'-P energy: -38.907 bonds (distance) P-C4' energy: -14.709 flat angles C4'-P-C4' energy: -36.675 flat angles P-C4'-P energy: -28.146 tors. eta vs tors. theta energy: -40.942 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 415 Temperature: 1.000000 Total energy: -565.822262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.822262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.822262 (E_RNA) where: Base-Base interactions energy: -409.540 where: short stacking energy: -152.617 Base-Backbone interact. energy: 1.938 local terms energy: -158.219869 where: bonds (distance) C4'-P energy: -39.475 bonds (distance) P-C4' energy: -15.160 flat angles C4'-P-C4' energy: -33.362 flat angles P-C4'-P energy: -28.403 tors. eta vs tors. theta energy: -41.821 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 415 Temperature: 1.050000 Total energy: -560.355560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.355560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.355560 (E_RNA) where: Base-Base interactions energy: -401.276 where: short stacking energy: -155.323 Base-Backbone interact. energy: 0.723 local terms energy: -159.801935 where: bonds (distance) C4'-P energy: -38.738 bonds (distance) P-C4' energy: -14.902 flat angles C4'-P-C4' energy: -35.097 flat angles P-C4'-P energy: -28.523 tors. eta vs tors. theta energy: -42.542 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 415 Temperature: 1.100000 Total energy: -555.001180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.001180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.001180 (E_RNA) where: Base-Base interactions energy: -396.540 where: short stacking energy: -155.851 Base-Backbone interact. energy: 1.293 local terms energy: -159.754232 where: bonds (distance) C4'-P energy: -38.276 bonds (distance) P-C4' energy: -14.343 flat angles C4'-P-C4' energy: -33.940 flat angles P-C4'-P energy: -28.686 tors. eta vs tors. theta energy: -44.510 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 415 Temperature: 1.150000 Total energy: -555.298725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.298725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.298725 (E_RNA) where: Base-Base interactions energy: -396.927 where: short stacking energy: -154.493 Base-Backbone interact. energy: 1.433 local terms energy: -159.804903 where: bonds (distance) C4'-P energy: -39.003 bonds (distance) P-C4' energy: -12.998 flat angles C4'-P-C4' energy: -35.043 flat angles P-C4'-P energy: -28.779 tors. eta vs tors. theta energy: -43.982 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 415 Temperature: 1.200000 Total energy: -549.414651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.414651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.414651 (E_RNA) where: Base-Base interactions energy: -387.836 where: short stacking energy: -151.974 Base-Backbone interact. energy: 1.434 local terms energy: -163.012809 where: bonds (distance) C4'-P energy: -36.855 bonds (distance) P-C4' energy: -15.424 flat angles C4'-P-C4' energy: -36.254 flat angles P-C4'-P energy: -28.329 tors. eta vs tors. theta energy: -46.151 Dist. restrs. and SS energy: 0.000 (S_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: 415 Temperature: 1.250000 Total energy: -551.367006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.367006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.367006 (E_RNA) where: Base-Base interactions energy: -391.836 where: short stacking energy: -156.138 Base-Backbone interact. energy: 1.454 local terms energy: -160.984157 where: bonds (distance) C4'-P energy: -39.139 bonds (distance) P-C4' energy: -14.473 flat angles C4'-P-C4' energy: -34.751 flat angles P-C4'-P energy: -27.981 tors. eta vs tors. theta energy: -44.641 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 415 Temperature: 1.300000 Total energy: -547.554260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.554260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.554260 (E_RNA) where: Base-Base interactions energy: -389.164 where: short stacking energy: -149.853 Base-Backbone interact. energy: 1.199 local terms energy: -159.589225 where: bonds (distance) C4'-P energy: -37.077 bonds (distance) P-C4' energy: -15.421 flat angles C4'-P-C4' energy: -34.939 flat angles P-C4'-P energy: -29.704 tors. eta vs tors. theta energy: -42.448 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 415 Temperature: 1.350000 Total energy: -547.551182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.551182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.551182 (E_RNA) where: Base-Base interactions energy: -387.907 where: short stacking energy: -150.394 Base-Backbone interact. energy: 1.398 local terms energy: -161.042642 where: bonds (distance) C4'-P energy: -36.767 bonds (distance) P-C4' energy: -14.963 flat angles C4'-P-C4' energy: -35.999 flat angles P-C4'-P energy: -29.877 tors. eta vs tors. theta energy: -43.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 416 Temperature: 0.900000 Total energy: -561.347614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.347614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.347614 (E_RNA) where: Base-Base interactions energy: -399.188 where: short stacking energy: -154.699 Base-Backbone interact. energy: 0.237 local terms energy: -162.396199 where: bonds (distance) C4'-P energy: -39.769 bonds (distance) P-C4' energy: -15.160 flat angles C4'-P-C4' energy: -35.193 flat angles P-C4'-P energy: -29.450 tors. eta vs tors. theta energy: -42.825 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 416 Temperature: 0.950000 Total energy: -556.621570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.621570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.621570 (E_RNA) where: Base-Base interactions energy: -401.163 where: short stacking energy: -146.720 Base-Backbone interact. energy: 1.130 local terms energy: -156.588690 where: bonds (distance) C4'-P energy: -39.119 bonds (distance) P-C4' energy: -15.417 flat angles C4'-P-C4' energy: -35.876 flat angles P-C4'-P energy: -24.128 tors. eta vs tors. theta energy: -42.048 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 416 Temperature: 1.000000 Total energy: -564.696096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.696096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.696096 (E_RNA) where: Base-Base interactions energy: -406.853 where: short stacking energy: -153.687 Base-Backbone interact. energy: 1.967 local terms energy: -159.810557 where: bonds (distance) C4'-P energy: -37.385 bonds (distance) P-C4' energy: -14.458 flat angles C4'-P-C4' energy: -35.433 flat angles P-C4'-P energy: -29.515 tors. eta vs tors. theta energy: -43.020 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 416 Temperature: 1.050000 Total energy: -555.845993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.845993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.845993 (E_RNA) where: Base-Base interactions energy: -392.903 where: short stacking energy: -153.750 Base-Backbone interact. energy: 1.344 local terms energy: -164.287273 where: bonds (distance) C4'-P energy: -39.777 bonds (distance) P-C4' energy: -15.181 flat angles C4'-P-C4' energy: -35.684 flat angles P-C4'-P energy: -28.276 tors. eta vs tors. theta energy: -45.370 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 416 Temperature: 1.100000 Total energy: -553.936873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.936873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.936873 (E_RNA) where: Base-Base interactions energy: -394.282 where: short stacking energy: -155.948 Base-Backbone interact. energy: 0.865 local terms energy: -160.519760 where: bonds (distance) C4'-P energy: -38.692 bonds (distance) P-C4' energy: -15.389 flat angles C4'-P-C4' energy: -32.332 flat angles P-C4'-P energy: -28.346 tors. eta vs tors. theta energy: -45.760 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 416 Temperature: 1.150000 Total energy: -555.199844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.199844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.199844 (E_RNA) where: Base-Base interactions energy: -394.202 where: short stacking energy: -152.000 Base-Backbone interact. energy: 1.397 local terms energy: -162.395194 where: bonds (distance) C4'-P energy: -39.785 bonds (distance) P-C4' energy: -14.927 flat angles C4'-P-C4' energy: -35.687 flat angles P-C4'-P energy: -26.916 tors. eta vs tors. theta energy: -45.080 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 416 Temperature: 1.200000 Total energy: -547.706735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.706735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.706735 (E_RNA) where: Base-Base interactions energy: -392.217 where: short stacking energy: -152.804 Base-Backbone interact. energy: 1.580 local terms energy: -157.069934 where: bonds (distance) C4'-P energy: -37.488 bonds (distance) P-C4' energy: -14.970 flat angles C4'-P-C4' energy: -36.425 flat angles P-C4'-P energy: -26.323 tors. eta vs tors. theta energy: -41.864 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 416 Temperature: 1.250000 Total energy: -551.994895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.994895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.994895 (E_RNA) where: Base-Base interactions energy: -392.535 where: short stacking energy: -150.810 Base-Backbone interact. energy: 0.391 local terms energy: -159.850411 where: bonds (distance) C4'-P energy: -37.157 bonds (distance) P-C4' energy: -14.952 flat angles C4'-P-C4' energy: -36.282 flat angles P-C4'-P energy: -28.550 tors. eta vs tors. theta energy: -42.911 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 416 Temperature: 1.300000 Total energy: -548.867919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.867919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.867919 (E_RNA) where: Base-Base interactions energy: -393.501 where: short stacking energy: -151.428 Base-Backbone interact. energy: 0.860 local terms energy: -156.227135 where: bonds (distance) C4'-P energy: -37.637 bonds (distance) P-C4' energy: -12.807 flat angles C4'-P-C4' energy: -35.140 flat angles P-C4'-P energy: -26.140 tors. eta vs tors. theta energy: -44.504 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 416 Temperature: 1.350000 Total energy: -544.886772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.886772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.886772 (E_RNA) where: Base-Base interactions energy: -387.020 where: short stacking energy: -152.247 Base-Backbone interact. energy: 0.149 local terms energy: -158.015945 where: bonds (distance) C4'-P energy: -37.281 bonds (distance) P-C4' energy: -15.156 flat angles C4'-P-C4' energy: -34.741 flat angles P-C4'-P energy: -29.972 tors. eta vs tors. theta energy: -40.865 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 417 Temperature: 0.900000 Total energy: -558.920760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.920760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.920760 (E_RNA) where: Base-Base interactions energy: -397.313 where: short stacking energy: -153.323 Base-Backbone interact. energy: 1.452 local terms energy: -163.059741 where: bonds (distance) C4'-P energy: -39.139 bonds (distance) P-C4' energy: -15.421 flat angles C4'-P-C4' energy: -36.193 flat angles P-C4'-P energy: -28.696 tors. eta vs tors. theta energy: -43.611 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 417 Temperature: 0.950000 Total energy: -548.305469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.305469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.305469 (E_RNA) where: Base-Base interactions energy: -390.073 where: short stacking energy: -149.729 Base-Backbone interact. energy: 1.326 local terms energy: -159.557766 where: bonds (distance) C4'-P energy: -38.349 bonds (distance) P-C4' energy: -14.737 flat angles C4'-P-C4' energy: -35.872 flat angles P-C4'-P energy: -28.778 tors. eta vs tors. theta energy: -41.821 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 417 Temperature: 1.000000 Total energy: -551.993039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.993039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.993039 (E_RNA) where: Base-Base interactions energy: -394.426 where: short stacking energy: -151.021 Base-Backbone interact. energy: 1.454 local terms energy: -159.021312 where: bonds (distance) C4'-P energy: -39.012 bonds (distance) P-C4' energy: -14.737 flat angles C4'-P-C4' energy: -34.950 flat angles P-C4'-P energy: -27.919 tors. eta vs tors. theta energy: -42.403 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 417 Temperature: 1.050000 Total energy: -553.431859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.431859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.431859 (E_RNA) where: Base-Base interactions energy: -393.829 where: short stacking energy: -153.505 Base-Backbone interact. energy: 1.441 local terms energy: -161.043510 where: bonds (distance) C4'-P energy: -39.591 bonds (distance) P-C4' energy: -15.166 flat angles C4'-P-C4' energy: -35.282 flat angles P-C4'-P energy: -28.570 tors. eta vs tors. theta energy: -42.434 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 417 Temperature: 1.100000 Total energy: -563.764528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.764528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.764528 (E_RNA) where: Base-Base interactions energy: -408.048 where: short stacking energy: -152.143 Base-Backbone interact. energy: 2.014 local terms energy: -157.731093 where: bonds (distance) C4'-P energy: -39.521 bonds (distance) P-C4' energy: -14.967 flat angles C4'-P-C4' energy: -35.381 flat angles P-C4'-P energy: -26.466 tors. eta vs tors. theta energy: -41.396 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 417 Temperature: 1.150000 Total energy: -542.986572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.986572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.986572 (E_RNA) where: Base-Base interactions energy: -387.033 where: short stacking energy: -147.024 Base-Backbone interact. energy: 1.446 local terms energy: -157.399891 where: bonds (distance) C4'-P energy: -37.669 bonds (distance) P-C4' energy: -14.448 flat angles C4'-P-C4' energy: -35.779 flat angles P-C4'-P energy: -27.232 tors. eta vs tors. theta energy: -42.272 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 417 Temperature: 1.200000 Total energy: -546.668141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.668141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.668141 (E_RNA) where: Base-Base interactions energy: -388.033 where: short stacking energy: -148.660 Base-Backbone interact. energy: 1.441 local terms energy: -160.076095 where: bonds (distance) C4'-P energy: -39.475 bonds (distance) P-C4' energy: -14.501 flat angles C4'-P-C4' energy: -35.446 flat angles P-C4'-P energy: -28.380 tors. eta vs tors. theta energy: -42.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 417 Temperature: 1.250000 Total energy: -544.924537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.924537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.924537 (E_RNA) where: Base-Base interactions energy: -387.212 where: short stacking energy: -150.522 Base-Backbone interact. energy: 1.359 local terms energy: -159.071364 where: bonds (distance) C4'-P energy: -38.837 bonds (distance) P-C4' energy: -14.343 flat angles C4'-P-C4' energy: -35.442 flat angles P-C4'-P energy: -29.129 tors. eta vs tors. theta energy: -41.320 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 417 Temperature: 1.300000 Total energy: -549.519680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.519680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.519680 (E_RNA) where: Base-Base interactions energy: -393.767 where: short stacking energy: -140.272 Base-Backbone interact. energy: 1.383 local terms energy: -157.135576 where: bonds (distance) C4'-P energy: -39.281 bonds (distance) P-C4' energy: -14.283 flat angles C4'-P-C4' energy: -36.534 flat angles P-C4'-P energy: -27.552 tors. eta vs tors. theta energy: -39.486 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 417 Temperature: 1.350000 Total energy: -540.294168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.294168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.294168 (E_RNA) where: Base-Base interactions energy: -383.674 where: short stacking energy: -147.800 Base-Backbone interact. energy: 1.425 local terms energy: -158.045062 where: bonds (distance) C4'-P energy: -37.781 bonds (distance) P-C4' energy: -14.709 flat angles C4'-P-C4' energy: -36.520 flat angles P-C4'-P energy: -26.730 tors. eta vs tors. theta energy: -42.305 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 418 Temperature: 0.900000 Total energy: -558.496875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.496875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.496875 (E_RNA) where: Base-Base interactions energy: -400.444 where: short stacking energy: -149.725 Base-Backbone interact. energy: 1.440 local terms energy: -159.493351 where: bonds (distance) C4'-P energy: -39.405 bonds (distance) P-C4' energy: -15.653 flat angles C4'-P-C4' energy: -35.474 flat angles P-C4'-P energy: -26.943 tors. eta vs tors. theta energy: -42.018 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 418 Temperature: 0.950000 Total energy: -557.288104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.288104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.288104 (E_RNA) where: Base-Base interactions energy: -399.400 where: short stacking energy: -158.150 Base-Backbone interact. energy: 1.403 local terms energy: -159.290828 where: bonds (distance) C4'-P energy: -36.863 bonds (distance) P-C4' energy: -15.160 flat angles C4'-P-C4' energy: -35.658 flat angles P-C4'-P energy: -27.082 tors. eta vs tors. theta energy: -44.528 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 418 Temperature: 1.000000 Total energy: -552.065085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.065085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.065085 (E_RNA) where: Base-Base interactions energy: -394.303 where: short stacking energy: -155.564 Base-Backbone interact. energy: 1.391 local terms energy: -159.152606 where: bonds (distance) C4'-P energy: -36.597 bonds (distance) P-C4' energy: -14.967 flat angles C4'-P-C4' energy: -36.512 flat angles P-C4'-P energy: -27.443 tors. eta vs tors. theta energy: -43.634 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 418 Temperature: 1.050000 Total energy: -555.599311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.599311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.599311 (E_RNA) where: Base-Base interactions energy: -398.914 where: short stacking energy: -156.051 Base-Backbone interact. energy: 1.449 local terms energy: -158.134352 where: bonds (distance) C4'-P energy: -37.086 bonds (distance) P-C4' energy: -15.417 flat angles C4'-P-C4' energy: -35.013 flat angles P-C4'-P energy: -24.713 tors. eta vs tors. theta energy: -45.904 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 418 Temperature: 1.100000 Total energy: -565.579817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.579817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.579817 (E_RNA) where: Base-Base interactions energy: -409.135 where: short stacking energy: -150.957 Base-Backbone interact. energy: 1.899 local terms energy: -158.344053 where: bonds (distance) C4'-P energy: -39.066 bonds (distance) P-C4' energy: -14.126 flat angles C4'-P-C4' energy: -33.558 flat angles P-C4'-P energy: -29.038 tors. eta vs tors. theta energy: -42.556 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 418 Temperature: 1.150000 Total energy: -557.414975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.414975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.414975 (E_RNA) where: Base-Base interactions energy: -396.760 where: short stacking energy: -153.456 Base-Backbone interact. energy: 0.928 local terms energy: -161.583411 where: bonds (distance) C4'-P energy: -38.514 bonds (distance) P-C4' energy: -15.417 flat angles C4'-P-C4' energy: -36.255 flat angles P-C4'-P energy: -28.812 tors. eta vs tors. theta energy: -42.585 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 418 Temperature: 1.200000 Total energy: -549.646379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.646379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.646379 (E_RNA) where: Base-Base interactions energy: -390.707 where: short stacking energy: -152.092 Base-Backbone interact. energy: 1.411 local terms energy: -160.350128 where: bonds (distance) C4'-P energy: -38.411 bonds (distance) P-C4' energy: -14.476 flat angles C4'-P-C4' energy: -35.948 flat angles P-C4'-P energy: -26.805 tors. eta vs tors. theta energy: -44.710 Dist. restrs. and SS energy: 0.000 (S_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: 418 Temperature: 1.250000 Total energy: -550.493851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.493851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.493851 (E_RNA) where: Base-Base interactions energy: -393.959 where: short stacking energy: -151.649 Base-Backbone interact. energy: 1.001 local terms energy: -157.535758 where: bonds (distance) C4'-P energy: -37.132 bonds (distance) P-C4' energy: -14.501 flat angles C4'-P-C4' energy: -35.217 flat angles P-C4'-P energy: -27.472 tors. eta vs tors. theta energy: -43.213 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 418 Temperature: 1.300000 Total energy: -533.609858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.609858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.609858 (E_RNA) where: Base-Base interactions energy: -382.305 where: short stacking energy: -143.010 Base-Backbone interact. energy: 1.240 local terms energy: -152.544761 where: bonds (distance) C4'-P energy: -38.702 bonds (distance) P-C4' energy: -13.169 flat angles C4'-P-C4' energy: -34.744 flat angles P-C4'-P energy: -26.774 tors. eta vs tors. theta energy: -39.157 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 418 Temperature: 1.350000 Total energy: -553.683858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.683858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.683858 (E_RNA) where: Base-Base interactions energy: -395.240 where: short stacking energy: -154.333 Base-Backbone interact. energy: 1.453 local terms energy: -159.897172 where: bonds (distance) C4'-P energy: -37.831 bonds (distance) P-C4' energy: -14.709 flat angles C4'-P-C4' energy: -35.917 flat angles P-C4'-P energy: -28.998 tors. eta vs tors. theta energy: -42.442 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 419 Temperature: 0.900000 Total energy: -559.766580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.766580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.766580 (E_RNA) where: Base-Base interactions energy: -399.048 where: short stacking energy: -152.875 Base-Backbone interact. energy: 1.440 local terms energy: -162.158930 where: bonds (distance) C4'-P energy: -38.374 bonds (distance) P-C4' energy: -15.417 flat angles C4'-P-C4' energy: -36.482 flat angles P-C4'-P energy: -28.129 tors. eta vs tors. theta energy: -43.756 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 419 Temperature: 0.950000 Total energy: -557.631985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.631985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.631985 (E_RNA) where: Base-Base interactions energy: -407.192 where: short stacking energy: -148.249 Base-Backbone interact. energy: 1.007 local terms energy: -151.446886 where: bonds (distance) C4'-P energy: -38.270 bonds (distance) P-C4' energy: -13.635 flat angles C4'-P-C4' energy: -30.478 flat angles P-C4'-P energy: -26.116 tors. eta vs tors. theta energy: -42.948 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 419 Temperature: 1.000000 Total energy: -554.190918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.190918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.190918 (E_RNA) where: Base-Base interactions energy: -395.684 where: short stacking energy: -145.576 Base-Backbone interact. energy: 1.263 local terms energy: -159.770305 where: bonds (distance) C4'-P energy: -39.247 bonds (distance) P-C4' energy: -14.458 flat angles C4'-P-C4' energy: -36.341 flat angles P-C4'-P energy: -26.799 tors. eta vs tors. theta energy: -42.925 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 419 Temperature: 1.050000 Total energy: -556.086151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.086151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.086151 (E_RNA) where: Base-Base interactions energy: -395.860 where: short stacking energy: -152.757 Base-Backbone interact. energy: 0.835 local terms energy: -161.061781 where: bonds (distance) C4'-P energy: -38.907 bonds (distance) P-C4' energy: -15.427 flat angles C4'-P-C4' energy: -35.509 flat angles P-C4'-P energy: -27.444 tors. eta vs tors. theta energy: -43.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 419 Temperature: 1.100000 Total energy: -552.938958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.938958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.938958 (E_RNA) where: Base-Base interactions energy: -391.899 where: short stacking energy: -153.804 Base-Backbone interact. energy: 1.447 local terms energy: -162.486914 where: bonds (distance) C4'-P energy: -38.643 bonds (distance) P-C4' energy: -14.734 flat angles C4'-P-C4' energy: -33.555 flat angles P-C4'-P energy: -29.475 tors. eta vs tors. theta energy: -46.080 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 419 Temperature: 1.150000 Total energy: -555.492567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.492567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.492567 (E_RNA) where: Base-Base interactions energy: -397.296 where: short stacking energy: -145.223 Base-Backbone interact. energy: 1.112 local terms energy: -159.308779 where: bonds (distance) C4'-P energy: -38.626 bonds (distance) P-C4' energy: -15.650 flat angles C4'-P-C4' energy: -35.059 flat angles P-C4'-P energy: -28.721 tors. eta vs tors. theta energy: -41.252 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 419 Temperature: 1.200000 Total energy: -551.459133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.459133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.459133 (E_RNA) where: Base-Base interactions energy: -394.657 where: short stacking energy: -149.487 Base-Backbone interact. energy: 1.393 local terms energy: -158.195167 where: bonds (distance) C4'-P energy: -37.638 bonds (distance) P-C4' energy: -13.602 flat angles C4'-P-C4' energy: -34.217 flat angles P-C4'-P energy: -29.550 tors. eta vs tors. theta energy: -43.188 Dist. restrs. and SS energy: 0.000 (S_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: -546.336479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.336479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.336479 (E_RNA) where: Base-Base interactions energy: -388.600 where: short stacking energy: -146.560 Base-Backbone interact. energy: 2.275 local terms energy: -160.011468 where: bonds (distance) C4'-P energy: -38.163 bonds (distance) P-C4' energy: -15.657 flat angles C4'-P-C4' energy: -35.980 flat angles P-C4'-P energy: -27.404 tors. eta vs tors. theta energy: -42.808 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 419 Temperature: 1.300000 Total energy: -553.073541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.073541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.073541 (E_RNA) where: Base-Base interactions energy: -394.489 where: short stacking energy: -151.430 Base-Backbone interact. energy: 1.251 local terms energy: -159.835208 where: bonds (distance) C4'-P energy: -38.667 bonds (distance) P-C4' energy: -15.414 flat angles C4'-P-C4' energy: -34.457 flat angles P-C4'-P energy: -27.400 tors. eta vs tors. theta energy: -43.896 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 419 Temperature: 1.350000 Total energy: -549.071104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.071104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.071104 (E_RNA) where: Base-Base interactions energy: -392.744 where: short stacking energy: -150.614 Base-Backbone interact. energy: 1.147 local terms energy: -157.474553 where: bonds (distance) C4'-P energy: -38.837 bonds (distance) P-C4' energy: -14.346 flat angles C4'-P-C4' energy: -36.109 flat angles P-C4'-P energy: -26.168 tors. eta vs tors. theta energy: -42.014 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 420 Temperature: 0.900000 Total energy: -557.886894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.886894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.886894 (E_RNA) where: Base-Base interactions energy: -396.526 where: short stacking energy: -156.237 Base-Backbone interact. energy: 1.455 local terms energy: -162.816026 where: bonds (distance) C4'-P energy: -37.431 bonds (distance) P-C4' energy: -15.414 flat angles C4'-P-C4' energy: -36.122 flat angles P-C4'-P energy: -28.578 tors. eta vs tors. theta energy: -45.271 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 420 Temperature: 0.950000 Total energy: -552.295468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.295468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.295468 (E_RNA) where: Base-Base interactions energy: -393.139 where: short stacking energy: -154.965 Base-Backbone interact. energy: 1.416 local terms energy: -160.572668 where: bonds (distance) C4'-P energy: -39.483 bonds (distance) P-C4' energy: -14.377 flat angles C4'-P-C4' energy: -35.902 flat angles P-C4'-P energy: -26.989 tors. eta vs tors. theta energy: -43.821 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 420 Temperature: 1.000000 Total energy: -557.523083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.523083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.523083 (E_RNA) where: Base-Base interactions energy: -392.133 where: short stacking energy: -155.928 Base-Backbone interact. energy: 0.880 local terms energy: -166.270411 where: bonds (distance) C4'-P energy: -39.653 bonds (distance) P-C4' energy: -14.730 flat angles C4'-P-C4' energy: -36.569 flat angles P-C4'-P energy: -29.833 tors. eta vs tors. theta energy: -45.486 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 420 Temperature: 1.050000 Total energy: -552.975064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.975064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.975064 (E_RNA) where: Base-Base interactions energy: -392.579 where: short stacking energy: -156.766 Base-Backbone interact. energy: 1.457 local terms energy: -161.853553 where: bonds (distance) C4'-P energy: -38.154 bonds (distance) P-C4' energy: -14.871 flat angles C4'-P-C4' energy: -35.097 flat angles P-C4'-P energy: -26.830 tors. eta vs tors. theta energy: -46.901 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 420 Temperature: 1.100000 Total energy: -568.174577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.174577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.174577 (E_RNA) where: Base-Base interactions energy: -412.738 where: short stacking energy: -154.885 Base-Backbone interact. energy: 2.005 local terms energy: -157.441863 where: bonds (distance) C4'-P energy: -38.403 bonds (distance) P-C4' energy: -13.706 flat angles C4'-P-C4' energy: -33.990 flat angles P-C4'-P energy: -28.374 tors. eta vs tors. theta energy: -42.970 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 420 Temperature: 1.150000 Total energy: -555.059640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.059640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.059640 (E_RNA) where: Base-Base interactions energy: -399.542 where: short stacking energy: -150.048 Base-Backbone interact. energy: 2.084 local terms energy: -157.601607 where: bonds (distance) C4'-P energy: -37.964 bonds (distance) P-C4' energy: -15.135 flat angles C4'-P-C4' energy: -35.278 flat angles P-C4'-P energy: -27.671 tors. eta vs tors. theta energy: -41.553 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 420 Temperature: 1.200000 Total energy: -553.096184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.096184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.096184 (E_RNA) where: Base-Base interactions energy: -400.456 where: short stacking energy: -152.588 Base-Backbone interact. energy: 1.406 local terms energy: -154.046283 where: bonds (distance) C4'-P energy: -38.907 bonds (distance) P-C4' energy: -14.054 flat angles C4'-P-C4' energy: -30.854 flat angles P-C4'-P energy: -26.701 tors. eta vs tors. theta energy: -43.530 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 420 Temperature: 1.250000 Total energy: -553.400545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.400545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.400545 (E_RNA) where: Base-Base interactions energy: -394.576 where: short stacking energy: -152.853 Base-Backbone interact. energy: 1.455 local terms energy: -160.279397 where: bonds (distance) C4'-P energy: -38.738 bonds (distance) P-C4' energy: -14.644 flat angles C4'-P-C4' energy: -36.251 flat angles P-C4'-P energy: -26.224 tors. eta vs tors. theta energy: -44.422 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 420 Temperature: 1.300000 Total energy: -546.681413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.681413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.681413 (E_RNA) where: Base-Base interactions energy: -386.952 where: short stacking energy: -151.573 Base-Backbone interact. energy: 1.354 local terms energy: -161.083874 where: bonds (distance) C4'-P energy: -39.653 bonds (distance) P-C4' energy: -14.874 flat angles C4'-P-C4' energy: -35.814 flat angles P-C4'-P energy: -28.823 tors. eta vs tors. theta energy: -41.920 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 420 Temperature: 1.350000 Total energy: -545.533167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.533167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.533167 (E_RNA) where: Base-Base interactions energy: -384.953 where: short stacking energy: -148.875 Base-Backbone interact. energy: 1.456 local terms energy: -162.035441 where: bonds (distance) C4'-P energy: -38.987 bonds (distance) P-C4' energy: -15.653 flat angles C4'-P-C4' energy: -32.526 flat angles P-C4'-P energy: -29.184 tors. eta vs tors. theta energy: -45.684 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 421 Temperature: 0.900000 Total energy: -559.700965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.700965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.700965 (E_RNA) where: Base-Base interactions energy: -400.009 where: short stacking energy: -152.599 Base-Backbone interact. energy: 1.428 local terms energy: -161.119952 where: bonds (distance) C4'-P energy: -39.343 bonds (distance) P-C4' energy: -14.641 flat angles C4'-P-C4' energy: -36.345 flat angles P-C4'-P energy: -25.297 tors. eta vs tors. theta energy: -45.494 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 421 Temperature: 0.950000 Total energy: -555.189283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.189283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.189283 (E_RNA) where: Base-Base interactions energy: -392.295 where: short stacking energy: -157.075 Base-Backbone interact. energy: 1.441 local terms energy: -164.335695 where: bonds (distance) C4'-P energy: -38.279 bonds (distance) P-C4' energy: -13.877 flat angles C4'-P-C4' energy: -36.522 flat angles P-C4'-P energy: -28.332 tors. eta vs tors. theta energy: -47.325 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 421 Temperature: 1.000000 Total energy: -553.959808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.959808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.959808 (E_RNA) where: Base-Base interactions energy: -394.277 where: short stacking energy: -154.821 Base-Backbone interact. energy: 1.097 local terms energy: -160.779894 where: bonds (distance) C4'-P energy: -38.370 bonds (distance) P-C4' energy: -14.283 flat angles C4'-P-C4' energy: -35.283 flat angles P-C4'-P energy: -28.102 tors. eta vs tors. theta energy: -44.742 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 421 Temperature: 1.050000 Total energy: -553.852395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.852395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.852395 (E_RNA) where: Base-Base interactions energy: -400.083 where: short stacking energy: -145.746 Base-Backbone interact. energy: 1.384 local terms energy: -155.153429 where: bonds (distance) C4'-P energy: -38.916 bonds (distance) P-C4' energy: -15.166 flat angles C4'-P-C4' energy: -33.662 flat angles P-C4'-P energy: -25.658 tors. eta vs tors. theta energy: -41.752 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 421 Temperature: 1.100000 Total energy: -546.893675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.893675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.893675 (E_RNA) where: Base-Base interactions energy: -390.362 where: short stacking energy: -147.091 Base-Backbone interact. energy: 1.198 local terms energy: -157.729164 where: bonds (distance) C4'-P energy: -39.351 bonds (distance) P-C4' energy: -15.156 flat angles C4'-P-C4' energy: -35.392 flat angles P-C4'-P energy: -26.567 tors. eta vs tors. theta energy: -41.263 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 421 Temperature: 1.150000 Total energy: -547.824343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.824343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.824343 (E_RNA) where: Base-Base interactions energy: -389.062 where: short stacking energy: -146.976 Base-Backbone interact. energy: 1.454 local terms energy: -160.216326 where: bonds (distance) C4'-P energy: -39.467 bonds (distance) P-C4' energy: -14.448 flat angles C4'-P-C4' energy: -36.496 flat angles P-C4'-P energy: -29.181 tors. eta vs tors. theta energy: -40.625 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 421 Temperature: 1.200000 Total energy: -552.126791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.126791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.126791 (E_RNA) where: Base-Base interactions energy: -394.964 where: short stacking energy: -152.115 Base-Backbone interact. energy: 1.877 local terms energy: -159.039365 where: bonds (distance) C4'-P energy: -38.031 bonds (distance) P-C4' energy: -15.184 flat angles C4'-P-C4' energy: -35.506 flat angles P-C4'-P energy: -27.326 tors. eta vs tors. theta energy: -42.993 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 421 Temperature: 1.250000 Total energy: -542.783771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.783771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.783771 (E_RNA) where: Base-Base interactions energy: -392.083 where: short stacking energy: -149.109 Base-Backbone interact. energy: 1.402 local terms energy: -152.102500 where: bonds (distance) C4'-P energy: -35.501 bonds (distance) P-C4' energy: -14.737 flat angles C4'-P-C4' energy: -34.405 flat angles P-C4'-P energy: -27.508 tors. eta vs tors. theta energy: -39.952 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 421 Temperature: 1.300000 Total energy: -546.010035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.010035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.010035 (E_RNA) where: Base-Base interactions energy: -386.907 where: short stacking energy: -148.977 Base-Backbone interact. energy: 1.080 local terms energy: -160.183329 where: bonds (distance) C4'-P energy: -39.583 bonds (distance) P-C4' energy: -14.734 flat angles C4'-P-C4' energy: -32.031 flat angles P-C4'-P energy: -28.301 tors. eta vs tors. theta energy: -45.534 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 421 Temperature: 1.350000 Total energy: -543.771367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.771367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.771367 (E_RNA) where: Base-Base interactions energy: -386.649 where: short stacking energy: -150.108 Base-Backbone interact. energy: 0.617 local terms energy: -157.739016 where: bonds (distance) C4'-P energy: -38.560 bonds (distance) P-C4' energy: -15.163 flat angles C4'-P-C4' energy: -33.920 flat angles P-C4'-P energy: -27.898 tors. eta vs tors. theta energy: -42.198 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 422 Temperature: 0.900000 Total energy: -558.838988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.838988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.838988 (E_RNA) where: Base-Base interactions energy: -398.877 where: short stacking energy: -155.731 Base-Backbone interact. energy: 1.444 local terms energy: -161.405360 where: bonds (distance) C4'-P energy: -37.897 bonds (distance) P-C4' energy: -14.963 flat angles C4'-P-C4' energy: -35.551 flat angles P-C4'-P energy: -28.378 tors. eta vs tors. theta energy: -44.616 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 422 Temperature: 0.950000 Total energy: -558.456181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.456181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.456181 (E_RNA) where: Base-Base interactions energy: -397.733 where: short stacking energy: -154.754 Base-Backbone interact. energy: 1.034 local terms energy: -161.757161 where: bonds (distance) C4'-P energy: -39.574 bonds (distance) P-C4' energy: -15.170 flat angles C4'-P-C4' energy: -35.654 flat angles P-C4'-P energy: -28.290 tors. eta vs tors. theta energy: -43.069 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 422 Temperature: 1.000000 Total energy: -559.933752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.933752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.933752 (E_RNA) where: Base-Base interactions energy: -397.166 where: short stacking energy: -155.445 Base-Backbone interact. energy: 0.531 local terms energy: -163.298684 where: bonds (distance) C4'-P energy: -39.343 bonds (distance) P-C4' energy: -15.424 flat angles C4'-P-C4' energy: -35.588 flat angles P-C4'-P energy: -30.069 tors. eta vs tors. theta energy: -42.875 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 422 Temperature: 1.050000 Total energy: -545.561620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.561620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.561620 (E_RNA) where: Base-Base interactions energy: -390.673 where: short stacking energy: -144.889 Base-Backbone interact. energy: 1.405 local terms energy: -156.293054 where: bonds (distance) C4'-P energy: -39.255 bonds (distance) P-C4' energy: -14.476 flat angles C4'-P-C4' energy: -35.124 flat angles P-C4'-P energy: -27.276 tors. eta vs tors. theta energy: -40.163 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 422 Temperature: 1.100000 Total energy: -552.679658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.679658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.679658 (E_RNA) where: Base-Base interactions energy: -396.175 where: short stacking energy: -150.476 Base-Backbone interact. energy: 1.442 local terms energy: -157.946135 where: bonds (distance) C4'-P energy: -39.247 bonds (distance) P-C4' energy: -15.650 flat angles C4'-P-C4' energy: -35.295 flat angles P-C4'-P energy: -25.569 tors. eta vs tors. theta energy: -42.186 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 422 Temperature: 1.150000 Total energy: -547.024578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.024578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.024578 (E_RNA) where: Base-Base interactions energy: -388.568 where: short stacking energy: -147.307 Base-Backbone interact. energy: 1.075 local terms energy: -159.531556 where: bonds (distance) C4'-P energy: -39.591 bonds (distance) P-C4' energy: -15.184 flat angles C4'-P-C4' energy: -34.527 flat angles P-C4'-P energy: -26.926 tors. eta vs tors. theta energy: -43.303 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 422 Temperature: 1.200000 Total energy: -543.942937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.942937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.942937 (E_RNA) where: Base-Base interactions energy: -389.495 where: short stacking energy: -144.495 Base-Backbone interact. energy: 1.402 local terms energy: -155.850577 where: bonds (distance) C4'-P energy: -38.047 bonds (distance) P-C4' energy: -13.393 flat angles C4'-P-C4' energy: -36.281 flat angles P-C4'-P energy: -27.115 tors. eta vs tors. theta energy: -41.015 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 422 Temperature: 1.250000 Total energy: -551.527945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.527945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.527945 (E_RNA) where: Base-Base interactions energy: -397.762 where: short stacking energy: -143.411 Base-Backbone interact. energy: 1.349 local terms energy: -155.114804 where: bonds (distance) C4'-P energy: -39.247 bonds (distance) P-C4' energy: -15.188 flat angles C4'-P-C4' energy: -34.548 flat angles P-C4'-P energy: -25.205 tors. eta vs tors. theta energy: -40.927 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 422 Temperature: 1.300000 Total energy: -543.891116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.891116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.891116 (E_RNA) where: Base-Base interactions energy: -385.632 where: short stacking energy: -148.959 Base-Backbone interact. energy: 0.563 local terms energy: -158.822386 where: bonds (distance) C4'-P energy: -37.583 bonds (distance) P-C4' energy: -15.188 flat angles C4'-P-C4' energy: -36.289 flat angles P-C4'-P energy: -27.106 tors. eta vs tors. theta energy: -42.657 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 422 Temperature: 1.350000 Total energy: -535.605465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.605465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.605465 (E_RNA) where: Base-Base interactions energy: -382.042 where: short stacking energy: -142.499 Base-Backbone interact. energy: 1.447 local terms energy: -155.009712 where: bonds (distance) C4'-P energy: -39.255 bonds (distance) P-C4' energy: -13.567 flat angles C4'-P-C4' energy: -34.394 flat angles P-C4'-P energy: -27.165 tors. eta vs tors. theta energy: -40.629 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 423 Temperature: 0.900000 Total energy: -558.093458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.093458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.093458 (E_RNA) where: Base-Base interactions energy: -394.479 where: short stacking energy: -158.490 Base-Backbone interact. energy: 0.624 local terms energy: -164.238685 where: bonds (distance) C4'-P energy: -38.940 bonds (distance) P-C4' energy: -13.409 flat angles C4'-P-C4' energy: -35.598 flat angles P-C4'-P energy: -29.637 tors. eta vs tors. theta energy: -46.655 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 423 Temperature: 0.950000 Total energy: -561.784207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.784207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.784207 (E_RNA) where: Base-Base interactions energy: -397.003 where: short stacking energy: -155.631 Base-Backbone interact. energy: 0.975 local terms energy: -165.756639 where: bonds (distance) C4'-P energy: -39.475 bonds (distance) P-C4' energy: -15.396 flat angles C4'-P-C4' energy: -35.548 flat angles P-C4'-P energy: -29.236 tors. eta vs tors. theta energy: -46.102 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 423 Temperature: 1.000000 Total energy: -554.663323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.663323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.663323 (E_RNA) where: Base-Base interactions energy: -393.893 where: short stacking energy: -151.292 Base-Backbone interact. energy: 1.456 local terms energy: -162.226467 where: bonds (distance) C4'-P energy: -38.809 bonds (distance) P-C4' energy: -15.184 flat angles C4'-P-C4' energy: -34.745 flat angles P-C4'-P energy: -29.627 tors. eta vs tors. theta energy: -43.861 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 423 Temperature: 1.050000 Total energy: -548.645332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.645332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.645332 (E_RNA) where: Base-Base interactions energy: -389.805 where: short stacking energy: -154.808 Base-Backbone interact. energy: 1.389 local terms energy: -160.228531 where: bonds (distance) C4'-P energy: -39.413 bonds (distance) P-C4' energy: -14.875 flat angles C4'-P-C4' energy: -35.253 flat angles P-C4'-P energy: -27.204 tors. eta vs tors. theta energy: -43.484 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 423 Temperature: 1.100000 Total energy: -555.818965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.818965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.818965 (E_RNA) where: Base-Base interactions energy: -399.324 where: short stacking energy: -159.767 Base-Backbone interact. energy: -0.785 local terms energy: -155.709785 where: bonds (distance) C4'-P energy: -36.250 bonds (distance) P-C4' energy: -15.421 flat angles C4'-P-C4' energy: -34.105 flat angles P-C4'-P energy: -22.719 tors. eta vs tors. theta energy: -47.216 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 423 Temperature: 1.150000 Total energy: -549.530311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.530311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.530311 (E_RNA) where: Base-Base interactions energy: -391.172 where: short stacking energy: -152.393 Base-Backbone interact. energy: 0.673 local terms energy: -159.031664 where: bonds (distance) C4'-P energy: -39.459 bonds (distance) P-C4' energy: -14.669 flat angles C4'-P-C4' energy: -35.710 flat angles P-C4'-P energy: -25.111 tors. eta vs tors. theta energy: -44.083 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 423 Temperature: 1.200000 Total energy: -541.676619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.676619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.676619 (E_RNA) where: Base-Base interactions energy: -383.268 where: short stacking energy: -147.119 Base-Backbone interact. energy: 1.454 local terms energy: -159.862143 where: bonds (distance) C4'-P energy: -39.335 bonds (distance) P-C4' energy: -14.706 flat angles C4'-P-C4' energy: -35.164 flat angles P-C4'-P energy: -28.385 tors. eta vs tors. theta energy: -42.273 Dist. restrs. and SS energy: 0.000 (S_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: -541.895939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.895939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.895939 (E_RNA) where: Base-Base interactions energy: -383.792 where: short stacking energy: -145.741 Base-Backbone interact. energy: 1.434 local terms energy: -159.537933 where: bonds (distance) C4'-P energy: -39.583 bonds (distance) P-C4' energy: -12.948 flat angles C4'-P-C4' energy: -36.270 flat angles P-C4'-P energy: -26.573 tors. eta vs tors. theta energy: -44.165 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 423 Temperature: 1.300000 Total energy: -551.039217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.039217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.039217 (E_RNA) where: Base-Base interactions energy: -392.364 where: short stacking energy: -153.702 Base-Backbone interact. energy: 1.453 local terms energy: -160.128738 where: bonds (distance) C4'-P energy: -39.645 bonds (distance) P-C4' energy: -15.163 flat angles C4'-P-C4' energy: -36.256 flat angles P-C4'-P energy: -26.413 tors. eta vs tors. theta energy: -42.652 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 423 Temperature: 1.350000 Total energy: -545.156133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.156133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.156133 (E_RNA) where: Base-Base interactions energy: -387.714 where: short stacking energy: -148.130 Base-Backbone interact. energy: 0.978 local terms energy: -158.420814 where: bonds (distance) C4'-P energy: -39.335 bonds (distance) P-C4' energy: -14.022 flat angles C4'-P-C4' energy: -36.372 flat angles P-C4'-P energy: -28.488 tors. eta vs tors. theta energy: -40.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 424 Temperature: 0.900000 Total energy: -563.238981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.238981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.238981 (E_RNA) where: Base-Base interactions energy: -400.241 where: short stacking energy: -155.924 Base-Backbone interact. energy: 1.449 local terms energy: -164.447078 where: bonds (distance) C4'-P energy: -39.351 bonds (distance) P-C4' energy: -15.191 flat angles C4'-P-C4' energy: -36.907 flat angles P-C4'-P energy: -29.428 tors. eta vs tors. theta energy: -43.569 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 424 Temperature: 0.950000 Total energy: -559.739020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.739020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.739020 (E_RNA) where: Base-Base interactions energy: -397.128 where: short stacking energy: -153.153 Base-Backbone interact. energy: 0.401 local terms energy: -163.011934 where: bonds (distance) C4'-P energy: -39.984 bonds (distance) P-C4' energy: -14.899 flat angles C4'-P-C4' energy: -35.829 flat angles P-C4'-P energy: -29.596 tors. eta vs tors. theta energy: -42.704 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 424 Temperature: 1.000000 Total energy: -558.595596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.595596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.595596 (E_RNA) where: Base-Base interactions energy: -399.580 where: short stacking energy: -154.291 Base-Backbone interact. energy: 1.256 local terms energy: -160.272093 where: bonds (distance) C4'-P energy: -38.287 bonds (distance) P-C4' energy: -14.712 flat angles C4'-P-C4' energy: -35.838 flat angles P-C4'-P energy: -29.138 tors. eta vs tors. theta energy: -42.297 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 424 Temperature: 1.050000 Total energy: -542.980847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.980847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.980847 (E_RNA) where: Base-Base interactions energy: -387.156 where: short stacking energy: -139.964 Base-Backbone interact. energy: 1.385 local terms energy: -157.210057 where: bonds (distance) C4'-P energy: -39.305 bonds (distance) P-C4' energy: -15.160 flat angles C4'-P-C4' energy: -35.669 flat angles P-C4'-P energy: -27.339 tors. eta vs tors. theta energy: -39.737 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 424 Temperature: 1.100000 Total energy: -554.260918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.260918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.260918 (E_RNA) where: Base-Base interactions energy: -393.959 where: short stacking energy: -155.147 Base-Backbone interact. energy: 1.547 local terms energy: -161.849682 where: bonds (distance) C4'-P energy: -39.459 bonds (distance) P-C4' energy: -14.706 flat angles C4'-P-C4' energy: -36.013 flat angles P-C4'-P energy: -27.905 tors. eta vs tors. theta energy: -43.768 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 424 Temperature: 1.150000 Total energy: -554.905260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.905260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.905260 (E_RNA) where: Base-Base interactions energy: -394.611 where: short stacking energy: -155.405 Base-Backbone interact. energy: 1.496 local terms energy: -161.790187 where: bonds (distance) C4'-P energy: -38.783 bonds (distance) P-C4' energy: -13.863 flat angles C4'-P-C4' energy: -36.235 flat angles P-C4'-P energy: -28.380 tors. eta vs tors. theta energy: -44.528 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 424 Temperature: 1.200000 Total energy: -550.743972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.743972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.743972 (E_RNA) where: Base-Base interactions energy: -392.929 where: short stacking energy: -144.576 Base-Backbone interact. energy: 2.593 local terms energy: -160.407930 where: bonds (distance) C4'-P energy: -38.408 bonds (distance) P-C4' energy: -15.653 flat angles C4'-P-C4' energy: -34.566 flat angles P-C4'-P energy: -28.963 tors. eta vs tors. theta energy: -42.818 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 424 Temperature: 1.250000 Total energy: -544.727100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.727100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.727100 (E_RNA) where: Base-Base interactions energy: -387.282 where: short stacking energy: -150.376 Base-Backbone interact. energy: 0.610 local terms energy: -158.055050 where: bonds (distance) C4'-P energy: -39.583 bonds (distance) P-C4' energy: -13.374 flat angles C4'-P-C4' energy: -35.936 flat angles P-C4'-P energy: -26.802 tors. eta vs tors. theta energy: -42.360 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 424 Temperature: 1.300000 Total energy: -549.100174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.100174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.100174 (E_RNA) where: Base-Base interactions energy: -392.097 where: short stacking energy: -145.715 Base-Backbone interact. energy: 1.455 local terms energy: -158.458550 where: bonds (distance) C4'-P energy: -39.583 bonds (distance) P-C4' energy: -14.110 flat angles C4'-P-C4' energy: -35.573 flat angles P-C4'-P energy: -28.064 tors. eta vs tors. theta energy: -41.128 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 424 Temperature: 1.350000 Total energy: -540.847160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.847160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.847160 (E_RNA) where: Base-Base interactions energy: -387.077 where: short stacking energy: -152.999 Base-Backbone interact. energy: 1.366 local terms energy: -155.136375 where: bonds (distance) C4'-P energy: -38.225 bonds (distance) P-C4' energy: -11.722 flat angles C4'-P-C4' energy: -34.203 flat angles P-C4'-P energy: -28.913 tors. eta vs tors. theta energy: -42.074 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 425 Temperature: 0.900000 Total energy: -558.142933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.142933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.142933 (E_RNA) where: Base-Base interactions energy: -398.858 where: short stacking energy: -155.702 Base-Backbone interact. energy: 1.453 local terms energy: -160.737794 where: bonds (distance) C4'-P energy: -37.471 bonds (distance) P-C4' energy: -15.163 flat angles C4'-P-C4' energy: -36.349 flat angles P-C4'-P energy: -28.504 tors. eta vs tors. theta energy: -43.250 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 425 Temperature: 0.950000 Total energy: -559.833853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.833853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.833853 (E_RNA) where: Base-Base interactions energy: -398.625 where: short stacking energy: -152.894 Base-Backbone interact. energy: 0.742 local terms energy: -161.950711 where: bonds (distance) C4'-P energy: -39.574 bonds (distance) P-C4' energy: -15.160 flat angles C4'-P-C4' energy: -35.916 flat angles P-C4'-P energy: -27.932 tors. eta vs tors. theta energy: -43.368 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 425 Temperature: 1.000000 Total energy: -550.358185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.358185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.358185 (E_RNA) where: Base-Base interactions energy: -392.392 where: short stacking energy: -154.206 Base-Backbone interact. energy: 1.456 local terms energy: -159.422733 where: bonds (distance) C4'-P energy: -39.574 bonds (distance) P-C4' energy: -15.184 flat angles C4'-P-C4' energy: -34.799 flat angles P-C4'-P energy: -24.922 tors. eta vs tors. theta energy: -44.943 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 425 Temperature: 1.050000 Total energy: -560.185594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.185594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.185594 (E_RNA) where: Base-Base interactions energy: -398.253 where: short stacking energy: -157.215 Base-Backbone interact. energy: 1.200 local terms energy: -163.133149 where: bonds (distance) C4'-P energy: -39.165 bonds (distance) P-C4' energy: -15.657 flat angles C4'-P-C4' energy: -35.234 flat angles P-C4'-P energy: -28.069 tors. eta vs tors. theta energy: -45.009 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 425 Temperature: 1.100000 Total energy: -545.630185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.630185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.630185 (E_RNA) where: Base-Base interactions energy: -392.101 where: short stacking energy: -150.426 Base-Backbone interact. energy: 1.993 local terms energy: -155.521709 where: bonds (distance) C4'-P energy: -38.166 bonds (distance) P-C4' energy: -14.089 flat angles C4'-P-C4' energy: -34.509 flat angles P-C4'-P energy: -28.248 tors. eta vs tors. theta energy: -40.509 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 425 Temperature: 1.150000 Total energy: -554.295672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.295672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.295672 (E_RNA) where: Base-Base interactions energy: -396.987 where: short stacking energy: -150.008 Base-Backbone interact. energy: 1.448 local terms energy: -158.756781 where: bonds (distance) C4'-P energy: -38.346 bonds (distance) P-C4' energy: -14.504 flat angles C4'-P-C4' energy: -36.004 flat angles P-C4'-P energy: -26.847 tors. eta vs tors. theta energy: -43.056 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 425 Temperature: 1.200000 Total energy: -547.234602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.234602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.234602 (E_RNA) where: Base-Base interactions energy: -390.517 where: short stacking energy: -150.271 Base-Backbone interact. energy: 1.456 local terms energy: -158.173683 where: bonds (distance) C4'-P energy: -38.684 bonds (distance) P-C4' energy: -15.421 flat angles C4'-P-C4' energy: -32.900 flat angles P-C4'-P energy: -29.273 tors. eta vs tors. theta energy: -41.895 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 425 Temperature: 1.250000 Total energy: -549.502072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.502072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.502072 (E_RNA) where: Base-Base interactions energy: -393.218 where: short stacking energy: -152.482 Base-Backbone interact. energy: 1.456 local terms energy: -157.740825 where: bonds (distance) C4'-P energy: -39.645 bonds (distance) P-C4' energy: -14.025 flat angles C4'-P-C4' energy: -34.824 flat angles P-C4'-P energy: -26.391 tors. eta vs tors. theta energy: -42.856 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 425 Temperature: 1.300000 Total energy: -549.079293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.079293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.079293 (E_RNA) where: Base-Base interactions energy: -393.518 where: short stacking energy: -149.100 Base-Backbone interact. energy: 1.135 local terms energy: -156.696996 where: bonds (distance) C4'-P energy: -37.762 bonds (distance) P-C4' energy: -13.817 flat angles C4'-P-C4' energy: -36.832 flat angles P-C4'-P energy: -29.236 tors. eta vs tors. theta energy: -39.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 425 Temperature: 1.350000 Total energy: -552.315157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.315157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.315157 (E_RNA) where: Base-Base interactions energy: -391.359 where: short stacking energy: -150.538 Base-Backbone interact. energy: 0.258 local terms energy: -161.214156 where: bonds (distance) C4'-P energy: -39.760 bonds (distance) P-C4' energy: -14.473 flat angles C4'-P-C4' energy: -35.735 flat angles P-C4'-P energy: -27.753 tors. eta vs tors. theta energy: -43.492 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 426 Temperature: 0.900000 Total energy: -562.405558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.405558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.405558 (E_RNA) where: Base-Base interactions energy: -399.763 where: short stacking energy: -155.099 Base-Backbone interact. energy: 0.519 local terms energy: -163.161550 where: bonds (distance) C4'-P energy: -39.139 bonds (distance) P-C4' energy: -15.660 flat angles C4'-P-C4' energy: -36.310 flat angles P-C4'-P energy: -28.598 tors. eta vs tors. theta energy: -43.454 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 426 Temperature: 0.950000 Total energy: -555.250717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.250717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.250717 (E_RNA) where: Base-Base interactions energy: -394.542 where: short stacking energy: -155.223 Base-Backbone interact. energy: 1.443 local terms energy: -162.151450 where: bonds (distance) C4'-P energy: -39.219 bonds (distance) P-C4' energy: -14.504 flat angles C4'-P-C4' energy: -35.615 flat angles P-C4'-P energy: -28.757 tors. eta vs tors. theta energy: -44.056 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 426 Temperature: 1.000000 Total energy: -556.224253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.224253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.224253 (E_RNA) where: Base-Base interactions energy: -394.777 where: short stacking energy: -155.779 Base-Backbone interact. energy: 1.453 local terms energy: -162.899681 where: bonds (distance) C4'-P energy: -38.747 bonds (distance) P-C4' energy: -15.160 flat angles C4'-P-C4' energy: -34.374 flat angles P-C4'-P energy: -28.585 tors. eta vs tors. theta energy: -46.034 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 426 Temperature: 1.050000 Total energy: -552.131059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.131059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.131059 (E_RNA) where: Base-Base interactions energy: -388.889 where: short stacking energy: -154.965 Base-Backbone interact. energy: 1.337 local terms energy: -164.579227 where: bonds (distance) C4'-P energy: -38.721 bonds (distance) P-C4' energy: -15.417 flat angles C4'-P-C4' energy: -36.048 flat angles P-C4'-P energy: -28.377 tors. eta vs tors. theta energy: -46.016 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 426 Temperature: 1.100000 Total energy: -551.218881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.218881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.218881 (E_RNA) where: Base-Base interactions energy: -390.391 where: short stacking energy: -151.846 Base-Backbone interact. energy: 1.456 local terms energy: -162.284281 where: bonds (distance) C4'-P energy: -37.543 bonds (distance) P-C4' energy: -14.730 flat angles C4'-P-C4' energy: -36.250 flat angles P-C4'-P energy: -30.031 tors. eta vs tors. theta energy: -43.729 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 426 Temperature: 1.150000 Total energy: -545.849543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.849543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.849543 (E_RNA) where: Base-Base interactions energy: -392.709 where: short stacking energy: -144.175 Base-Backbone interact. energy: 1.186 local terms energy: -154.326661 where: bonds (distance) C4'-P energy: -39.015 bonds (distance) P-C4' energy: -15.399 flat angles C4'-P-C4' energy: -34.951 flat angles P-C4'-P energy: -26.129 tors. eta vs tors. theta energy: -38.832 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 426 Temperature: 1.200000 Total energy: -546.323635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.323635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.323635 (E_RNA) where: Base-Base interactions energy: -390.487 where: short stacking energy: -147.905 Base-Backbone interact. energy: 1.421 local terms energy: -157.256976 where: bonds (distance) C4'-P energy: -39.219 bonds (distance) P-C4' energy: -14.218 flat angles C4'-P-C4' energy: -35.866 flat angles P-C4'-P energy: -25.676 tors. eta vs tors. theta energy: -42.278 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 426 Temperature: 1.250000 Total energy: -559.019134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.019134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.019134 (E_RNA) where: Base-Base interactions energy: -399.520 where: short stacking energy: -156.504 Base-Backbone interact. energy: 1.449 local terms energy: -160.947902 where: bonds (distance) C4'-P energy: -37.318 bonds (distance) P-C4' energy: -15.421 flat angles C4'-P-C4' energy: -34.878 flat angles P-C4'-P energy: -29.073 tors. eta vs tors. theta energy: -44.258 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 426 Temperature: 1.300000 Total energy: -540.248732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.248732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.248732 (E_RNA) where: Base-Base interactions energy: -389.028 where: short stacking energy: -150.407 Base-Backbone interact. energy: 1.381 local terms energy: -152.602032 where: bonds (distance) C4'-P energy: -36.130 bonds (distance) P-C4' energy: -15.191 flat angles C4'-P-C4' energy: -34.931 flat angles P-C4'-P energy: -26.488 tors. eta vs tors. theta energy: -39.861 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 426 Temperature: 1.350000 Total energy: -545.738838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.738838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.738838 (E_RNA) where: Base-Base interactions energy: -388.256 where: short stacking energy: -148.564 Base-Backbone interact. energy: 0.622 local terms energy: -158.105022 where: bonds (distance) C4'-P energy: -36.644 bonds (distance) P-C4' energy: -15.160 flat angles C4'-P-C4' energy: -33.756 flat angles P-C4'-P energy: -29.720 tors. eta vs tors. theta energy: -42.825 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 427 Temperature: 0.900000 Total energy: -561.452580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.452580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.452580 (E_RNA) where: Base-Base interactions energy: -400.358 where: short stacking energy: -155.139 Base-Backbone interact. energy: 0.593 local terms energy: -161.687277 where: bonds (distance) C4'-P energy: -39.359 bonds (distance) P-C4' energy: -14.712 flat angles C4'-P-C4' energy: -35.410 flat angles P-C4'-P energy: -28.807 tors. eta vs tors. theta energy: -43.399 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 427 Temperature: 0.950000 Total energy: -560.583271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.583271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.583271 (E_RNA) where: Base-Base interactions energy: -401.215 where: short stacking energy: -145.213 Base-Backbone interact. energy: 1.146 local terms energy: -160.514317 where: bonds (distance) C4'-P energy: -40.232 bonds (distance) P-C4' energy: -14.734 flat angles C4'-P-C4' energy: -34.694 flat angles P-C4'-P energy: -28.530 tors. eta vs tors. theta energy: -42.324 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 427 Temperature: 1.000000 Total energy: -556.403038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.403038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.403038 (E_RNA) where: Base-Base interactions energy: -391.715 where: short stacking energy: -155.368 Base-Backbone interact. energy: 1.262 local terms energy: -165.949402 where: bonds (distance) C4'-P energy: -39.715 bonds (distance) P-C4' energy: -15.653 flat angles C4'-P-C4' energy: -35.882 flat angles P-C4'-P energy: -27.829 tors. eta vs tors. theta energy: -46.870 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 427 Temperature: 1.050000 Total energy: -554.706005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.706005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.706005 (E_RNA) where: Base-Base interactions energy: -396.130 where: short stacking energy: -155.460 Base-Backbone interact. energy: 1.444 local terms energy: -160.019548 where: bonds (distance) C4'-P energy: -39.057 bonds (distance) P-C4' energy: -14.346 flat angles C4'-P-C4' energy: -34.840 flat angles P-C4'-P energy: -28.565 tors. eta vs tors. theta energy: -43.210 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 427 Temperature: 1.100000 Total energy: -555.310326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.310326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.310326 (E_RNA) where: Base-Base interactions energy: -393.173 where: short stacking energy: -156.403 Base-Backbone interact. energy: 1.411 local terms energy: -163.548499 where: bonds (distance) C4'-P energy: -38.336 bonds (distance) P-C4' energy: -15.396 flat angles C4'-P-C4' energy: -35.494 flat angles P-C4'-P energy: -28.221 tors. eta vs tors. theta energy: -46.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 427 Temperature: 1.150000 Total energy: -544.426174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.426174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.426174 (E_RNA) where: Base-Base interactions energy: -390.048 where: short stacking energy: -145.835 Base-Backbone interact. energy: 1.445 local terms energy: -155.823654 where: bonds (distance) C4'-P energy: -39.653 bonds (distance) P-C4' energy: -15.657 flat angles C4'-P-C4' energy: -34.599 flat angles P-C4'-P energy: -28.147 tors. eta vs tors. theta energy: -37.768 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 427 Temperature: 1.200000 Total energy: -545.605372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.605372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.605372 (E_RNA) where: Base-Base interactions energy: -389.991 where: short stacking energy: -143.117 Base-Backbone interact. energy: 0.192 local terms energy: -155.806680 where: bonds (distance) C4'-P energy: -39.255 bonds (distance) P-C4' energy: -14.280 flat angles C4'-P-C4' energy: -35.911 flat angles P-C4'-P energy: -27.905 tors. eta vs tors. theta energy: -38.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 427 Temperature: 1.250000 Total energy: -546.971949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.971949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.971949 (E_RNA) where: Base-Base interactions energy: -392.425 where: short stacking energy: -147.359 Base-Backbone interact. energy: 1.227 local terms energy: -155.773492 where: bonds (distance) C4'-P energy: -37.674 bonds (distance) P-C4' energy: -14.473 flat angles C4'-P-C4' energy: -34.728 flat angles P-C4'-P energy: -26.543 tors. eta vs tors. theta energy: -42.356 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 427 Temperature: 1.300000 Total energy: -541.847606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.847606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.847606 (E_RNA) where: Base-Base interactions energy: -388.038 where: short stacking energy: -146.994 Base-Backbone interact. energy: 1.430 local terms energy: -155.240478 where: bonds (distance) C4'-P energy: -38.891 bonds (distance) P-C4' energy: -15.396 flat angles C4'-P-C4' energy: -31.946 flat angles P-C4'-P energy: -26.042 tors. eta vs tors. theta energy: -42.966 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 427 Temperature: 1.350000 Total energy: -538.747137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.747137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.747137 (E_RNA) where: Base-Base interactions energy: -386.399 where: short stacking energy: -139.876 Base-Backbone interact. energy: 1.903 local terms energy: -154.251085 where: bonds (distance) C4'-P energy: -38.038 bonds (distance) P-C4' energy: -13.877 flat angles C4'-P-C4' energy: -33.908 flat angles P-C4'-P energy: -28.527 tors. eta vs tors. theta energy: -39.900 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 428 Temperature: 0.900000 Total energy: -560.469472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.469472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.469472 (E_RNA) where: Base-Base interactions energy: -400.962 where: short stacking energy: -144.891 Base-Backbone interact. energy: 1.307 local terms energy: -160.814573 where: bonds (distance) C4'-P energy: -40.001 bonds (distance) P-C4' energy: -15.650 flat angles C4'-P-C4' energy: -35.861 flat angles P-C4'-P energy: -28.714 tors. eta vs tors. theta energy: -40.589 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 428 Temperature: 0.950000 Total energy: -560.505243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.505243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.505243 (E_RNA) where: Base-Base interactions energy: -396.152 where: short stacking energy: -154.933 Base-Backbone interact. energy: 0.949 local terms energy: -165.302130 where: bonds (distance) C4'-P energy: -39.003 bonds (distance) P-C4' energy: -15.653 flat angles C4'-P-C4' energy: -35.192 flat angles P-C4'-P energy: -29.292 tors. eta vs tors. theta energy: -46.161 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 428 Temperature: 1.000000 Total energy: -554.853400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.853400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.853400 (E_RNA) where: Base-Base interactions energy: -392.452 where: short stacking energy: -155.689 Base-Backbone interact. energy: 1.454 local terms energy: -163.855266 where: bonds (distance) C4'-P energy: -38.871 bonds (distance) P-C4' energy: -14.923 flat angles C4'-P-C4' energy: -35.982 flat angles P-C4'-P energy: -28.938 tors. eta vs tors. theta energy: -45.140 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 428 Temperature: 1.050000 Total energy: -555.305055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.305055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.305055 (E_RNA) where: Base-Base interactions energy: -393.790 where: short stacking energy: -158.607 Base-Backbone interact. energy: 1.066 local terms energy: -162.581514 where: bonds (distance) C4'-P energy: -37.559 bonds (distance) P-C4' energy: -13.259 flat angles C4'-P-C4' energy: -36.213 flat angles P-C4'-P energy: -29.562 tors. eta vs tors. theta energy: -45.989 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 428 Temperature: 1.100000 Total energy: -553.232402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.232402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.232402 (E_RNA) where: Base-Base interactions energy: -391.046 where: short stacking energy: -152.647 Base-Backbone interact. energy: 0.977 local terms energy: -163.162930 where: bonds (distance) C4'-P energy: -39.297 bonds (distance) P-C4' energy: -14.963 flat angles C4'-P-C4' energy: -36.278 flat angles P-C4'-P energy: -26.410 tors. eta vs tors. theta energy: -46.214 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 428 Temperature: 1.150000 Total energy: -544.915554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.915554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.915554 (E_RNA) where: Base-Base interactions energy: -389.087 where: short stacking energy: -144.459 Base-Backbone interact. energy: 1.445 local terms energy: -157.273757 where: bonds (distance) C4'-P energy: -39.885 bonds (distance) P-C4' energy: -15.653 flat angles C4'-P-C4' energy: -35.164 flat angles P-C4'-P energy: -27.701 tors. eta vs tors. theta energy: -38.871 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 428 Temperature: 1.200000 Total energy: -541.766365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.766365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.766365 (E_RNA) where: Base-Base interactions energy: -384.587 where: short stacking energy: -143.850 Base-Backbone interact. energy: 1.447 local terms energy: -158.625836 where: bonds (distance) C4'-P energy: -39.219 bonds (distance) P-C4' energy: -14.734 flat angles C4'-P-C4' energy: -35.613 flat angles P-C4'-P energy: -28.008 tors. eta vs tors. theta energy: -41.053 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. 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: -545.612718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.612718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.612718 (E_RNA) where: Base-Base interactions energy: -388.704 where: short stacking energy: -144.397 Base-Backbone interact. energy: 1.424 local terms energy: -158.333219 where: bonds (distance) C4'-P energy: -38.933 bonds (distance) P-C4' energy: -15.191 flat angles C4'-P-C4' energy: -35.570 flat angles P-C4'-P energy: -27.476 tors. eta vs tors. theta energy: -41.162 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 428 Temperature: 1.300000 Total energy: -536.253898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.253898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.253898 (E_RNA) where: Base-Base interactions energy: -379.417 where: short stacking energy: -143.482 Base-Backbone interact. energy: 1.457 local terms energy: -158.293523 where: bonds (distance) C4'-P energy: -37.964 bonds (distance) P-C4' energy: -14.715 flat angles C4'-P-C4' energy: -36.431 flat angles P-C4'-P energy: -28.651 tors. eta vs tors. theta energy: -40.531 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 428 Temperature: 1.350000 Total energy: -540.284804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.284804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.284804 (E_RNA) where: Base-Base interactions energy: -386.133 where: short stacking energy: -142.454 Base-Backbone interact. energy: 1.426 local terms energy: -155.577335 where: bonds (distance) C4'-P energy: -39.512 bonds (distance) P-C4' energy: -15.421 flat angles C4'-P-C4' energy: -34.919 flat angles P-C4'-P energy: -26.946 tors. eta vs tors. theta energy: -38.780 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 429 Temperature: 0.900000 Total energy: -556.909721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.909721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.909721 (E_RNA) where: Base-Base interactions energy: -395.652 where: short stacking energy: -155.007 Base-Backbone interact. energy: 1.457 local terms energy: -162.715194 where: bonds (distance) C4'-P energy: -38.171 bonds (distance) P-C4' energy: -14.871 flat angles C4'-P-C4' energy: -35.060 flat angles P-C4'-P energy: -29.662 tors. eta vs tors. theta energy: -44.951 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 429 Temperature: 0.950000 Total energy: -557.271975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.271975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.271975 (E_RNA) where: Base-Base interactions energy: -401.296 where: short stacking energy: -150.547 Base-Backbone interact. energy: 0.107 local terms energy: -156.083065 where: bonds (distance) C4'-P energy: -37.923 bonds (distance) P-C4' energy: -15.421 flat angles C4'-P-C4' energy: -31.848 flat angles P-C4'-P energy: -29.807 tors. eta vs tors. theta energy: -41.085 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 429 Temperature: 1.000000 Total energy: -557.273649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.273649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.273649 (E_RNA) where: Base-Base interactions energy: -396.201 where: short stacking energy: -156.076 Base-Backbone interact. energy: 0.780 local terms energy: -161.852630 where: bonds (distance) C4'-P energy: -39.066 bonds (distance) P-C4' energy: -14.272 flat angles C4'-P-C4' energy: -35.672 flat angles P-C4'-P energy: -27.865 tors. eta vs tors. theta energy: -44.979 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 429 Temperature: 1.050000 Total energy: -556.331613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.331613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.331613 (E_RNA) where: Base-Base interactions energy: -396.831 where: short stacking energy: -154.321 Base-Backbone interact. energy: 1.454 local terms energy: -160.954329 where: bonds (distance) C4'-P energy: -39.574 bonds (distance) P-C4' energy: -12.807 flat angles C4'-P-C4' energy: -36.014 flat angles P-C4'-P energy: -28.774 tors. eta vs tors. theta energy: -43.785 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 429 Temperature: 1.100000 Total energy: -550.939550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.939550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.939550 (E_RNA) where: Base-Base interactions energy: -393.545 where: short stacking energy: -155.479 Base-Backbone interact. energy: 1.387 local terms energy: -158.782044 where: bonds (distance) C4'-P energy: -37.331 bonds (distance) P-C4' energy: -15.650 flat angles C4'-P-C4' energy: -36.123 flat angles P-C4'-P energy: -25.720 tors. eta vs tors. theta energy: -43.959 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 429 Temperature: 1.150000 Total energy: -549.242384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.242384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.242384 (E_RNA) where: Base-Base interactions energy: -390.899 where: short stacking energy: -151.762 Base-Backbone interact. energy: 1.364 local terms energy: -159.706737 where: bonds (distance) C4'-P energy: -38.295 bonds (distance) P-C4' energy: -15.184 flat angles C4'-P-C4' energy: -35.301 flat angles P-C4'-P energy: -29.154 tors. eta vs tors. theta energy: -41.771 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 429 Temperature: 1.200000 Total energy: -545.547181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.547181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.547181 (E_RNA) where: Base-Base interactions energy: -387.451 where: short stacking energy: -145.907 Base-Backbone interact. energy: 1.356 local terms energy: -159.451664 where: bonds (distance) C4'-P energy: -38.854 bonds (distance) P-C4' energy: -14.706 flat angles C4'-P-C4' energy: -34.916 flat angles P-C4'-P energy: -28.664 tors. eta vs tors. theta energy: -42.313 Dist. restrs. and SS energy: 0.000 (S_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: 429 Temperature: 1.250000 Total energy: -540.810036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.810036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.810036 (E_RNA) where: Base-Base interactions energy: -387.032 where: short stacking energy: -146.078 Base-Backbone interact. energy: 1.307 local terms energy: -155.084202 where: bonds (distance) C4'-P energy: -38.170 bonds (distance) P-C4' energy: -12.936 flat angles C4'-P-C4' energy: -35.676 flat angles P-C4'-P energy: -26.635 tors. eta vs tors. theta energy: -41.667 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 429 Temperature: 1.300000 Total energy: -550.109666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.109666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.109666 (E_RNA) where: Base-Base interactions energy: -399.877 where: short stacking energy: -152.918 Base-Backbone interact. energy: 1.495 local terms energy: -151.728020 where: bonds (distance) C4'-P energy: -35.857 bonds (distance) P-C4' energy: -13.160 flat angles C4'-P-C4' energy: -32.648 flat angles P-C4'-P energy: -28.352 tors. eta vs tors. theta energy: -41.711 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 429 Temperature: 1.350000 Total energy: -535.407830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.407830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.407830 (E_RNA) where: Base-Base interactions energy: -380.321 where: short stacking energy: -142.686 Base-Backbone interact. energy: 0.671 local terms energy: -155.757581 where: bonds (distance) C4'-P energy: -38.005 bonds (distance) P-C4' energy: -15.647 flat angles C4'-P-C4' energy: -34.141 flat angles P-C4'-P energy: -26.910 tors. eta vs tors. theta energy: -41.055 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 430 Temperature: 0.900000 Total energy: -558.835745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.835745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.835745 (E_RNA) where: Base-Base interactions energy: -401.037 where: short stacking energy: -150.189 Base-Backbone interact. energy: 0.194 local terms energy: -157.992714 where: bonds (distance) C4'-P energy: -38.055 bonds (distance) P-C4' energy: -15.417 flat angles C4'-P-C4' energy: -35.278 flat angles P-C4'-P energy: -28.396 tors. eta vs tors. theta energy: -40.847 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 430 Temperature: 0.950000 Total energy: -551.366270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.366270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.366270 (E_RNA) where: Base-Base interactions energy: -391.849 where: short stacking energy: -148.915 Base-Backbone interact. energy: 1.017 local terms energy: -160.534344 where: bonds (distance) C4'-P energy: -39.165 bonds (distance) P-C4' energy: -15.160 flat angles C4'-P-C4' energy: -36.662 flat angles P-C4'-P energy: -28.992 tors. eta vs tors. theta energy: -40.556 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 430 Temperature: 1.000000 Total energy: -559.155210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.155210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.155210 (E_RNA) where: Base-Base interactions energy: -399.259 where: short stacking energy: -152.291 Base-Backbone interact. energy: 0.695 local terms energy: -160.591273 where: bonds (distance) C4'-P energy: -39.893 bonds (distance) P-C4' energy: -14.353 flat angles C4'-P-C4' energy: -35.038 flat angles P-C4'-P energy: -28.416 tors. eta vs tors. theta energy: -42.891 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 430 Temperature: 1.050000 Total energy: -554.289946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.289946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.289946 (E_RNA) where: Base-Base interactions energy: -391.004 where: short stacking energy: -152.688 Base-Backbone interact. energy: 1.457 local terms energy: -164.743163 where: bonds (distance) C4'-P energy: -39.661 bonds (distance) P-C4' energy: -15.650 flat angles C4'-P-C4' energy: -36.368 flat angles P-C4'-P energy: -27.459 tors. eta vs tors. theta energy: -45.605 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 430 Temperature: 1.100000 Total energy: -553.072933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.072933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.072933 (E_RNA) where: Base-Base interactions energy: -397.026 where: short stacking energy: -149.064 Base-Backbone interact. energy: 1.885 local terms energy: -157.932683 where: bonds (distance) C4'-P energy: -38.808 bonds (distance) P-C4' energy: -14.218 flat angles C4'-P-C4' energy: -34.834 flat angles P-C4'-P energy: -27.329 tors. eta vs tors. theta energy: -42.743 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 430 Temperature: 1.150000 Total energy: -555.950879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.950879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.950879 (E_RNA) where: Base-Base interactions energy: -401.281 where: short stacking energy: -148.541 Base-Backbone interact. energy: 1.454 local terms energy: -156.123507 where: bonds (distance) C4'-P energy: -37.571 bonds (distance) P-C4' energy: -12.810 flat angles C4'-P-C4' energy: -36.299 flat angles P-C4'-P energy: -25.845 tors. eta vs tors. theta energy: -43.598 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 430 Temperature: 1.200000 Total energy: -554.011449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.011449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.011449 (E_RNA) where: Base-Base interactions energy: -397.115 where: short stacking energy: -151.587 Base-Backbone interact. energy: 1.436 local terms energy: -158.332901 where: bonds (distance) C4'-P energy: -38.800 bonds (distance) P-C4' energy: -15.135 flat angles C4'-P-C4' energy: -33.821 flat angles P-C4'-P energy: -27.325 tors. eta vs tors. theta energy: -43.252 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 430 Temperature: 1.250000 Total energy: -548.272316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.272316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.272316 (E_RNA) where: Base-Base interactions energy: -387.564 where: short stacking energy: -152.765 Base-Backbone interact. energy: 1.458 local terms energy: -162.165905 where: bonds (distance) C4'-P energy: -38.543 bonds (distance) P-C4' energy: -14.741 flat angles C4'-P-C4' energy: -35.493 flat angles P-C4'-P energy: -28.186 tors. eta vs tors. theta energy: -45.203 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 430 Temperature: 1.300000 Total energy: -548.375803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.375803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.375803 (E_RNA) where: Base-Base interactions energy: -391.959 where: short stacking energy: -144.693 Base-Backbone interact. energy: 0.678 local terms energy: -157.094684 where: bonds (distance) C4'-P energy: -39.487 bonds (distance) P-C4' energy: -13.881 flat angles C4'-P-C4' energy: -33.709 flat angles P-C4'-P energy: -27.925 tors. eta vs tors. theta energy: -42.093 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 430 Temperature: 1.350000 Total energy: -545.338074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.338074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.338074 (E_RNA) where: Base-Base interactions energy: -387.973 where: short stacking energy: -144.555 Base-Backbone interact. energy: 1.446 local terms energy: -158.811190 where: bonds (distance) C4'-P energy: -39.475 bonds (distance) P-C4' energy: -14.346 flat angles C4'-P-C4' energy: -36.504 flat angles P-C4'-P energy: -27.295 tors. eta vs tors. theta energy: -41.190 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 431 Temperature: 0.900000 Total energy: -557.455832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.455832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.455832 (E_RNA) where: Base-Base interactions energy: -395.907 where: short stacking energy: -153.575 Base-Backbone interact. energy: 0.960 local terms energy: -162.509442 where: bonds (distance) C4'-P energy: -39.707 bonds (distance) P-C4' energy: -15.660 flat angles C4'-P-C4' energy: -36.180 flat angles P-C4'-P energy: -28.967 tors. eta vs tors. theta energy: -41.995 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 431 Temperature: 0.950000 Total energy: -559.480964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.480964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.480964 (E_RNA) where: Base-Base interactions energy: -399.100 where: short stacking energy: -154.721 Base-Backbone interact. energy: 1.451 local terms energy: -161.832120 where: bonds (distance) C4'-P energy: -37.514 bonds (distance) P-C4' energy: -15.166 flat angles C4'-P-C4' energy: -36.288 flat angles P-C4'-P energy: -29.528 tors. eta vs tors. theta energy: -43.336 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 431 Temperature: 1.000000 Total energy: -558.434833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.434833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.434833 (E_RNA) where: Base-Base interactions energy: -395.759 where: short stacking energy: -150.947 Base-Backbone interact. energy: 1.450 local terms energy: -164.126221 where: bonds (distance) C4'-P energy: -39.760 bonds (distance) P-C4' energy: -15.431 flat angles C4'-P-C4' energy: -36.550 flat angles P-C4'-P energy: -29.497 tors. eta vs tors. theta energy: -42.888 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 431 Temperature: 1.050000 Total energy: -545.206003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.206003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.206003 (E_RNA) where: Base-Base interactions energy: -391.945 where: short stacking energy: -148.844 Base-Backbone interact. energy: 1.437 local terms energy: -154.698120 where: bonds (distance) C4'-P energy: -39.876 bonds (distance) P-C4' energy: -14.737 flat angles C4'-P-C4' energy: -32.685 flat angles P-C4'-P energy: -26.350 tors. eta vs tors. theta energy: -41.050 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 431 Temperature: 1.100000 Total energy: -547.671373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.671373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.671373 (E_RNA) where: Base-Base interactions energy: -390.843 where: short stacking energy: -150.157 Base-Backbone interact. energy: 1.750 local terms energy: -158.577742 where: bonds (distance) C4'-P energy: -38.270 bonds (distance) P-C4' energy: -14.712 flat angles C4'-P-C4' energy: -36.040 flat angles P-C4'-P energy: -27.501 tors. eta vs tors. theta energy: -42.055 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 431 Temperature: 1.150000 Total energy: -554.699411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.699411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.699411 (E_RNA) where: Base-Base interactions energy: -393.778 where: short stacking energy: -146.871 Base-Backbone interact. energy: 1.456 local terms energy: -162.377963 where: bonds (distance) C4'-P energy: -38.626 bonds (distance) P-C4' energy: -15.414 flat angles C4'-P-C4' energy: -34.392 flat angles P-C4'-P energy: -29.421 tors. eta vs tors. theta energy: -44.524 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 431 Temperature: 1.200000 Total energy: -548.107778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.107778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.107778 (E_RNA) where: Base-Base interactions energy: -388.905 where: short stacking energy: -147.053 Base-Backbone interact. energy: 1.450 local terms energy: -160.652453 where: bonds (distance) C4'-P energy: -38.809 bonds (distance) P-C4' energy: -15.181 flat angles C4'-P-C4' energy: -35.224 flat angles P-C4'-P energy: -28.373 tors. eta vs tors. theta energy: -43.065 Dist. restrs. and SS energy: 0.000 (S_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: 431 Temperature: 1.250000 Total energy: -543.517658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.517658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.517658 (E_RNA) where: Base-Base interactions energy: -385.534 where: short stacking energy: -140.405 Base-Backbone interact. energy: 1.455 local terms energy: -159.438601 where: bonds (distance) C4'-P energy: -39.583 bonds (distance) P-C4' energy: -15.396 flat angles C4'-P-C4' energy: -34.397 flat angles P-C4'-P energy: -28.412 tors. eta vs tors. theta energy: -41.651 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 431 Temperature: 1.300000 Total energy: -552.963026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.963026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.963026 (E_RNA) where: Base-Base interactions energy: -402.512 where: short stacking energy: -159.538 Base-Backbone interact. energy: 3.524 local terms energy: -153.975006 where: bonds (distance) C4'-P energy: -38.907 bonds (distance) P-C4' energy: -8.145 flat angles C4'-P-C4' energy: -35.439 flat angles P-C4'-P energy: -28.035 tors. eta vs tors. theta energy: -43.449 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 431 Temperature: 1.350000 Total energy: -546.263470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.263470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.263470 (E_RNA) where: Base-Base interactions energy: -393.901 where: short stacking energy: -149.193 Base-Backbone interact. energy: 1.457 local terms energy: -153.818962 where: bonds (distance) C4'-P energy: -36.179 bonds (distance) P-C4' energy: -14.405 flat angles C4'-P-C4' energy: -33.496 flat angles P-C4'-P energy: -26.789 tors. eta vs tors. theta energy: -42.949 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 432 Temperature: 0.900000 Total energy: -553.478458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.478458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.478458 (E_RNA) where: Base-Base interactions energy: -391.586 where: short stacking energy: -153.662 Base-Backbone interact. energy: 0.801 local terms energy: -162.693823 where: bonds (distance) C4'-P energy: -39.521 bonds (distance) P-C4' energy: -15.657 flat angles C4'-P-C4' energy: -35.645 flat angles P-C4'-P energy: -27.176 tors. eta vs tors. theta energy: -44.695 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 432 Temperature: 0.950000 Total energy: -558.720718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.720718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.720718 (E_RNA) where: Base-Base interactions energy: -400.025 where: short stacking energy: -155.544 Base-Backbone interact. energy: 2.497 local terms energy: -161.192624 where: bonds (distance) C4'-P energy: -38.552 bonds (distance) P-C4' energy: -15.396 flat angles C4'-P-C4' energy: -34.876 flat angles P-C4'-P energy: -29.100 tors. eta vs tors. theta energy: -43.269 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 432 Temperature: 1.000000 Total energy: -558.360000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.360000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.360000 (E_RNA) where: Base-Base interactions energy: -399.971 where: short stacking energy: -154.807 Base-Backbone interact. energy: 1.452 local terms energy: -159.840934 where: bonds (distance) C4'-P energy: -38.286 bonds (distance) P-C4' energy: -15.650 flat angles C4'-P-C4' energy: -36.029 flat angles P-C4'-P energy: -27.100 tors. eta vs tors. theta energy: -42.777 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 432 Temperature: 1.050000 Total energy: -546.435427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.435427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.435427 (E_RNA) where: Base-Base interactions energy: -392.023 where: short stacking energy: -147.400 Base-Backbone interact. energy: 1.348 local terms energy: -155.760439 where: bonds (distance) C4'-P energy: -37.831 bonds (distance) P-C4' energy: -13.452 flat angles C4'-P-C4' energy: -36.081 flat angles P-C4'-P energy: -24.925 tors. eta vs tors. theta energy: -43.472 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 432 Temperature: 1.100000 Total energy: -551.695428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.695428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.695428 (E_RNA) where: Base-Base interactions energy: -391.867 where: short stacking energy: -149.349 Base-Backbone interact. energy: 1.442 local terms energy: -161.270622 where: bonds (distance) C4'-P energy: -38.614 bonds (distance) P-C4' energy: -15.163 flat angles C4'-P-C4' energy: -35.559 flat angles P-C4'-P energy: -28.097 tors. eta vs tors. theta energy: -43.838 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 432 Temperature: 1.150000 Total energy: -536.043864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.043864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.043864 (E_RNA) where: Base-Base interactions energy: -382.005 where: short stacking energy: -142.584 Base-Backbone interact. energy: 1.355 local terms energy: -155.393709 where: bonds (distance) C4'-P energy: -39.574 bonds (distance) P-C4' energy: -15.417 flat angles C4'-P-C4' energy: -33.904 flat angles P-C4'-P energy: -28.146 tors. eta vs tors. theta energy: -38.351 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 432 Temperature: 1.200000 Total energy: -541.318538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.318538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.318538 (E_RNA) where: Base-Base interactions energy: -381.433 where: short stacking energy: -142.549 Base-Backbone interact. energy: 0.724 local terms energy: -160.609595 where: bonds (distance) C4'-P energy: -38.552 bonds (distance) P-C4' energy: -15.160 flat angles C4'-P-C4' energy: -35.655 flat angles P-C4'-P energy: -28.722 tors. eta vs tors. theta energy: -42.521 Dist. restrs. and SS energy: 0.000 (S_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: 432 Temperature: 1.250000 Total energy: -546.258266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.258266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.258266 (E_RNA) where: Base-Base interactions energy: -387.119 where: short stacking energy: -150.254 Base-Backbone interact. energy: 1.362 local terms energy: -160.500943 where: bonds (distance) C4'-P energy: -38.638 bonds (distance) P-C4' energy: -14.899 flat angles C4'-P-C4' energy: -35.305 flat angles P-C4'-P energy: -28.313 tors. eta vs tors. theta energy: -43.345 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 432 Temperature: 1.300000 Total energy: -543.597184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.597184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.597184 (E_RNA) where: Base-Base interactions energy: -385.317 where: short stacking energy: -147.465 Base-Backbone interact. energy: -0.254 local terms energy: -158.026068 where: bonds (distance) C4'-P energy: -37.099 bonds (distance) P-C4' energy: -15.135 flat angles C4'-P-C4' energy: -36.715 flat angles P-C4'-P energy: -28.600 tors. eta vs tors. theta energy: -40.477 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 432 Temperature: 1.350000 Total energy: -538.350904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.350904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.350904 (E_RNA) where: Base-Base interactions energy: -379.899 where: short stacking energy: -142.877 Base-Backbone interact. energy: 1.400 local terms energy: -159.851500 where: bonds (distance) C4'-P energy: -39.475 bonds (distance) P-C4' energy: -14.350 flat angles C4'-P-C4' energy: -36.162 flat angles P-C4'-P energy: -28.490 tors. eta vs tors. theta energy: -41.374 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 433 Temperature: 0.900000 Total energy: -554.505222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.505222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.505222 (E_RNA) where: Base-Base interactions energy: -399.073 where: short stacking energy: -150.933 Base-Backbone interact. energy: 2.035 local terms energy: -157.467852 where: bonds (distance) C4'-P energy: -39.521 bonds (distance) P-C4' energy: -14.050 flat angles C4'-P-C4' energy: -35.153 flat angles P-C4'-P energy: -26.930 tors. eta vs tors. theta energy: -41.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 433 Temperature: 0.950000 Total energy: -560.582967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.582967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.582967 (E_RNA) where: Base-Base interactions energy: -400.219 where: short stacking energy: -154.113 Base-Backbone interact. energy: 0.579 local terms energy: -160.943551 where: bonds (distance) C4'-P energy: -39.173 bonds (distance) P-C4' energy: -14.669 flat angles C4'-P-C4' energy: -36.181 flat angles P-C4'-P energy: -29.284 tors. eta vs tors. theta energy: -41.636 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 433 Temperature: 1.000000 Total energy: -555.996856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.996856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.996856 (E_RNA) where: Base-Base interactions energy: -396.213 where: short stacking energy: -154.871 Base-Backbone interact. energy: -0.095 local terms energy: -159.689322 where: bonds (distance) C4'-P energy: -39.289 bonds (distance) P-C4' energy: -14.243 flat angles C4'-P-C4' energy: -36.094 flat angles P-C4'-P energy: -27.570 tors. eta vs tors. theta energy: -42.493 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 433 Temperature: 1.050000 Total energy: -543.383381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.383381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.383381 (E_RNA) where: Base-Base interactions energy: -394.494 where: short stacking energy: -148.562 Base-Backbone interact. energy: 1.249 local terms energy: -150.138397 where: bonds (distance) C4'-P energy: -36.618 bonds (distance) P-C4' energy: -15.414 flat angles C4'-P-C4' energy: -35.191 flat angles P-C4'-P energy: -23.557 tors. eta vs tors. theta energy: -39.358 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 433 Temperature: 1.100000 Total energy: -538.072863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.072863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.072863 (E_RNA) where: Base-Base interactions energy: -381.131 where: short stacking energy: -143.494 Base-Backbone interact. energy: 0.973 local terms energy: -157.915073 where: bonds (distance) C4'-P energy: -39.281 bonds (distance) P-C4' energy: -14.734 flat angles C4'-P-C4' energy: -35.015 flat angles P-C4'-P energy: -28.899 tors. eta vs tors. theta energy: -39.987 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 433 Temperature: 1.150000 Total energy: -549.728829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.728829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.728829 (E_RNA) where: Base-Base interactions energy: -389.827 where: short stacking energy: -153.876 Base-Backbone interact. energy: 1.111 local terms energy: -161.012602 where: bonds (distance) C4'-P energy: -38.667 bonds (distance) P-C4' energy: -15.389 flat angles C4'-P-C4' energy: -36.070 flat angles P-C4'-P energy: -28.037 tors. eta vs tors. theta energy: -42.848 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 433 Temperature: 1.200000 Total energy: -546.136552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.136552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.136552 (E_RNA) where: Base-Base interactions energy: -391.807 where: short stacking energy: -155.359 Base-Backbone interact. energy: 1.431 local terms energy: -155.760064 where: bonds (distance) C4'-P energy: -36.929 bonds (distance) P-C4' energy: -14.712 flat angles C4'-P-C4' energy: -34.346 flat angles P-C4'-P energy: -26.758 tors. eta vs tors. theta energy: -43.014 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 433 Temperature: 1.250000 Total energy: -545.733578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.733578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.733578 (E_RNA) where: Base-Base interactions energy: -388.793 where: short stacking energy: -151.697 Base-Backbone interact. energy: 1.153 local terms energy: -158.093463 where: bonds (distance) C4'-P energy: -37.202 bonds (distance) P-C4' energy: -15.389 flat angles C4'-P-C4' energy: -32.827 flat angles P-C4'-P energy: -27.553 tors. eta vs tors. theta energy: -45.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 433 Temperature: 1.300000 Total energy: -536.698745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.698745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.698745 (E_RNA) where: Base-Base interactions energy: -384.887 where: short stacking energy: -147.830 Base-Backbone interact. energy: 1.411 local terms energy: -153.223016 where: bonds (distance) C4'-P energy: -36.750 bonds (distance) P-C4' energy: -14.927 flat angles C4'-P-C4' energy: -33.936 flat angles P-C4'-P energy: -26.444 tors. eta vs tors. theta energy: -41.167 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 433 Temperature: 1.350000 Total energy: -541.576845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.576845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.576845 (E_RNA) where: Base-Base interactions energy: -385.959 where: short stacking energy: -149.837 Base-Backbone interact. energy: 1.183 local terms energy: -156.800780 where: bonds (distance) C4'-P energy: -39.359 bonds (distance) P-C4' energy: -14.709 flat angles C4'-P-C4' energy: -35.774 flat angles P-C4'-P energy: -27.235 tors. eta vs tors. theta energy: -39.724 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 434 Temperature: 0.900000 Total energy: -559.943917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.943917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.943917 (E_RNA) where: Base-Base interactions energy: -395.051 where: short stacking energy: -156.031 Base-Backbone interact. energy: 1.433 local terms energy: -166.326422 where: bonds (distance) C4'-P energy: -40.001 bonds (distance) P-C4' energy: -15.188 flat angles C4'-P-C4' energy: -35.549 flat angles P-C4'-P energy: -29.015 tors. eta vs tors. theta energy: -46.574 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 434 Temperature: 0.950000 Total energy: -555.386178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.386178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.386178 (E_RNA) where: Base-Base interactions energy: -394.560 where: short stacking energy: -152.470 Base-Backbone interact. energy: 1.340 local terms energy: -162.165993 where: bonds (distance) C4'-P energy: -39.583 bonds (distance) P-C4' energy: -14.010 flat angles C4'-P-C4' energy: -36.868 flat angles P-C4'-P energy: -27.490 tors. eta vs tors. theta energy: -44.215 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 434 Temperature: 1.000000 Total energy: -548.516101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.516101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.516101 (E_RNA) where: Base-Base interactions energy: -390.992 where: short stacking energy: -142.668 Base-Backbone interact. energy: 1.024 local terms energy: -158.547904 where: bonds (distance) C4'-P energy: -38.667 bonds (distance) P-C4' energy: -15.163 flat angles C4'-P-C4' energy: -34.923 flat angles P-C4'-P energy: -28.229 tors. eta vs tors. theta energy: -41.565 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 434 Temperature: 1.050000 Total energy: -556.142799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.142799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.142799 (E_RNA) where: Base-Base interactions energy: -401.253 where: short stacking energy: -148.966 Base-Backbone interact. energy: 1.358 local terms energy: -156.247479 where: bonds (distance) C4'-P energy: -38.560 bonds (distance) P-C4' energy: -14.967 flat angles C4'-P-C4' energy: -33.663 flat angles P-C4'-P energy: -27.290 tors. eta vs tors. theta energy: -41.768 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 434 Temperature: 1.100000 Total energy: -547.377477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.377477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.377477 (E_RNA) where: Base-Base interactions energy: -390.640 where: short stacking energy: -152.746 Base-Backbone interact. energy: 1.456 local terms energy: -158.193508 where: bonds (distance) C4'-P energy: -38.764 bonds (distance) P-C4' energy: -14.268 flat angles C4'-P-C4' energy: -35.766 flat angles P-C4'-P energy: -27.050 tors. eta vs tors. theta energy: -42.346 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 434 Temperature: 1.150000 Total energy: -553.196661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.196661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.196661 (E_RNA) where: Base-Base interactions energy: -392.175 where: short stacking energy: -153.525 Base-Backbone interact. energy: 1.365 local terms energy: -162.385929 where: bonds (distance) C4'-P energy: -38.428 bonds (distance) P-C4' energy: -15.653 flat angles C4'-P-C4' energy: -35.898 flat angles P-C4'-P energy: -29.463 tors. eta vs tors. theta energy: -42.944 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 434 Temperature: 1.200000 Total energy: -538.923656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.923656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.923656 (E_RNA) where: Base-Base interactions energy: -381.361 where: short stacking energy: -148.439 Base-Backbone interact. energy: 1.340 local terms energy: -158.902817 where: bonds (distance) C4'-P energy: -38.233 bonds (distance) P-C4' energy: -14.902 flat angles C4'-P-C4' energy: -34.933 flat angles P-C4'-P energy: -28.540 tors. eta vs tors. theta energy: -42.295 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 434 Temperature: 1.250000 Total energy: -538.508502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.508502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.508502 (E_RNA) where: Base-Base interactions energy: -383.576 where: short stacking energy: -146.208 Base-Backbone interact. energy: 1.449 local terms energy: -156.382162 where: bonds (distance) C4'-P energy: -37.931 bonds (distance) P-C4' energy: -15.135 flat angles C4'-P-C4' energy: -34.550 flat angles P-C4'-P energy: -28.338 tors. eta vs tors. theta energy: -40.428 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 434 Temperature: 1.300000 Total energy: -546.960439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.960439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.960439 (E_RNA) where: Base-Base interactions energy: -391.556 where: short stacking energy: -140.862 Base-Backbone interact. energy: 0.692 local terms energy: -156.097152 where: bonds (distance) C4'-P energy: -39.777 bonds (distance) P-C4' energy: -14.613 flat angles C4'-P-C4' energy: -34.734 flat angles P-C4'-P energy: -28.882 tors. eta vs tors. theta energy: -38.090 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 434 Temperature: 1.350000 Total energy: -537.641390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.641390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.641390 (E_RNA) where: Base-Base interactions energy: -382.639 where: short stacking energy: -138.965 Base-Backbone interact. energy: 1.448 local terms energy: -156.450362 where: bonds (distance) C4'-P energy: -38.995 bonds (distance) P-C4' energy: -15.647 flat angles C4'-P-C4' energy: -36.814 flat angles P-C4'-P energy: -27.213 tors. eta vs tors. theta energy: -37.781 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 435 Temperature: 0.900000 Total energy: -563.079767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.079767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.079767 (E_RNA) where: Base-Base interactions energy: -402.065 where: short stacking energy: -150.813 Base-Backbone interact. energy: 0.597 local terms energy: -161.611878 where: bonds (distance) C4'-P energy: -38.286 bonds (distance) P-C4' energy: -14.734 flat angles C4'-P-C4' energy: -36.124 flat angles P-C4'-P energy: -29.958 tors. eta vs tors. theta energy: -42.510 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 435 Temperature: 0.950000 Total energy: -558.520123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.520123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.520123 (E_RNA) where: Base-Base interactions energy: -395.261 where: short stacking energy: -155.681 Base-Backbone interact. energy: -0.579 local terms energy: -162.680794 where: bonds (distance) C4'-P energy: -38.266 bonds (distance) P-C4' energy: -14.871 flat angles C4'-P-C4' energy: -33.415 flat angles P-C4'-P energy: -30.186 tors. eta vs tors. theta energy: -45.943 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 435 Temperature: 1.000000 Total energy: -551.425443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.425443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.425443 (E_RNA) where: Base-Base interactions energy: -394.715 where: short stacking energy: -153.387 Base-Backbone interact. energy: 1.446 local terms energy: -158.156294 where: bonds (distance) C4'-P energy: -39.769 bonds (distance) P-C4' energy: -12.772 flat angles C4'-P-C4' energy: -36.193 flat angles P-C4'-P energy: -27.698 tors. eta vs tors. theta energy: -41.726 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 435 Temperature: 1.050000 Total energy: -550.811070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.811070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.811070 (E_RNA) where: Base-Base interactions energy: -390.948 where: short stacking energy: -144.684 Base-Backbone interact. energy: 1.390 local terms energy: -161.252812 where: bonds (distance) C4'-P energy: -39.645 bonds (distance) P-C4' energy: -15.653 flat angles C4'-P-C4' energy: -35.285 flat angles P-C4'-P energy: -28.838 tors. eta vs tors. theta energy: -41.832 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 435 Temperature: 1.100000 Total energy: -555.946752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.946752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.946752 (E_RNA) where: Base-Base interactions energy: -398.538 where: short stacking energy: -146.927 Base-Backbone interact. energy: 1.431 local terms energy: -158.839298 where: bonds (distance) C4'-P energy: -39.359 bonds (distance) P-C4' energy: -15.184 flat angles C4'-P-C4' energy: -33.740 flat angles P-C4'-P energy: -27.373 tors. eta vs tors. theta energy: -43.183 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 435 Temperature: 1.150000 Total energy: -543.358002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.358002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.358002 (E_RNA) where: Base-Base interactions energy: -389.672 where: short stacking energy: -141.475 Base-Backbone interact. energy: 1.440 local terms energy: -155.126012 where: bonds (distance) C4'-P energy: -38.527 bonds (distance) P-C4' energy: -14.476 flat angles C4'-P-C4' energy: -35.070 flat angles P-C4'-P energy: -27.705 tors. eta vs tors. theta energy: -39.348 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 435 Temperature: 1.200000 Total energy: -543.906757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.906757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.906757 (E_RNA) where: Base-Base interactions energy: -391.821 where: short stacking energy: -149.007 Base-Backbone interact. energy: 1.457 local terms energy: -153.543413 where: bonds (distance) C4'-P energy: -38.516 bonds (distance) P-C4' energy: -15.181 flat angles C4'-P-C4' energy: -33.404 flat angles P-C4'-P energy: -26.994 tors. eta vs tors. theta energy: -39.448 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 435 Temperature: 1.250000 Total energy: -539.254586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.254586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.254586 (E_RNA) where: Base-Base interactions energy: -381.124 where: short stacking energy: -144.601 Base-Backbone interact. energy: 1.444 local terms energy: -159.574505 where: bonds (distance) C4'-P energy: -37.670 bonds (distance) P-C4' energy: -15.389 flat angles C4'-P-C4' energy: -36.177 flat angles P-C4'-P energy: -29.554 tors. eta vs tors. theta energy: -40.784 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 435 Temperature: 1.300000 Total energy: -539.858224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.858224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.858224 (E_RNA) where: Base-Base interactions energy: -385.448 where: short stacking energy: -143.435 Base-Backbone interact. energy: 1.415 local terms energy: -155.824971 where: bonds (distance) C4'-P energy: -38.217 bonds (distance) P-C4' energy: -15.396 flat angles C4'-P-C4' energy: -33.187 flat angles P-C4'-P energy: -27.637 tors. eta vs tors. theta energy: -41.388 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 435 Temperature: 1.350000 Total energy: -542.564842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.564842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.564842 (E_RNA) where: Base-Base interactions energy: -386.636 where: short stacking energy: -149.167 Base-Backbone interact. energy: -0.314 local terms energy: -155.615353 where: bonds (distance) C4'-P energy: -39.103 bonds (distance) P-C4' energy: -14.712 flat angles C4'-P-C4' energy: -33.719 flat angles P-C4'-P energy: -24.956 tors. eta vs tors. theta energy: -43.126 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 436 Temperature: 0.900000 Total energy: -561.982878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.982878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.982878 (E_RNA) where: Base-Base interactions energy: -402.893 where: short stacking energy: -150.868 Base-Backbone interact. energy: 1.199 local terms energy: -160.288897 where: bonds (distance) C4'-P energy: -39.583 bonds (distance) P-C4' energy: -15.657 flat angles C4'-P-C4' energy: -35.615 flat angles P-C4'-P energy: -27.426 tors. eta vs tors. theta energy: -42.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 436 Temperature: 0.950000 Total energy: -560.746354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.746354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.746354 (E_RNA) where: Base-Base interactions energy: -400.885 where: short stacking energy: -154.031 Base-Backbone interact. energy: 1.439 local terms energy: -161.300151 where: bonds (distance) C4'-P energy: -39.413 bonds (distance) P-C4' energy: -14.737 flat angles C4'-P-C4' energy: -35.327 flat angles P-C4'-P energy: -28.536 tors. eta vs tors. theta energy: -43.288 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 436 Temperature: 1.000000 Total energy: -556.983080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.983080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.983080 (E_RNA) where: Base-Base interactions energy: -394.134 where: short stacking energy: -155.493 Base-Backbone interact. energy: 1.177 local terms energy: -164.026121 where: bonds (distance) C4'-P energy: -39.690 bonds (distance) P-C4' energy: -14.286 flat angles C4'-P-C4' energy: -35.764 flat angles P-C4'-P energy: -28.344 tors. eta vs tors. theta energy: -45.941 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 436 Temperature: 1.050000 Total energy: -548.833421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.833421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.833421 (E_RNA) where: Base-Base interactions energy: -391.354 where: short stacking energy: -154.203 Base-Backbone interact. energy: 1.425 local terms energy: -158.905063 where: bonds (distance) C4'-P energy: -39.752 bonds (distance) P-C4' energy: -13.574 flat angles C4'-P-C4' energy: -36.124 flat angles P-C4'-P energy: -25.477 tors. eta vs tors. theta energy: -43.978 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 436 Temperature: 1.100000 Total energy: -553.229302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.229302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.229302 (E_RNA) where: Base-Base interactions energy: -392.013 where: short stacking energy: -155.010 Base-Backbone interact. energy: 1.055 local terms energy: -162.270936 where: bonds (distance) C4'-P energy: -39.876 bonds (distance) P-C4' energy: -14.047 flat angles C4'-P-C4' energy: -34.950 flat angles P-C4'-P energy: -27.400 tors. eta vs tors. theta energy: -45.997 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 436 Temperature: 1.150000 Total energy: -556.025725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.025725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.025725 (E_RNA) where: Base-Base interactions energy: -396.072 where: short stacking energy: -143.205 Base-Backbone interact. energy: 1.365 local terms energy: -161.319377 where: bonds (distance) C4'-P energy: -38.162 bonds (distance) P-C4' energy: -14.734 flat angles C4'-P-C4' energy: -36.291 flat angles P-C4'-P energy: -29.692 tors. eta vs tors. theta energy: -42.441 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 436 Temperature: 1.200000 Total energy: -557.405390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.405390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.405390 (E_RNA) where: Base-Base interactions energy: -393.993 where: short stacking energy: -154.935 Base-Backbone interact. energy: 1.393 local terms energy: -164.805228 where: bonds (distance) C4'-P energy: -38.817 bonds (distance) P-C4' energy: -15.414 flat angles C4'-P-C4' energy: -36.076 flat angles P-C4'-P energy: -29.384 tors. eta vs tors. theta energy: -45.114 Dist. restrs. and SS energy: 0.000 (S_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: 436 Temperature: 1.250000 Total energy: -548.078515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.078515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.078515 (E_RNA) where: Base-Base interactions energy: -389.933 where: short stacking energy: -149.262 Base-Backbone interact. energy: 2.089 local terms energy: -160.234942 where: bonds (distance) C4'-P energy: -38.713 bonds (distance) P-C4' energy: -14.868 flat angles C4'-P-C4' energy: -34.571 flat angles P-C4'-P energy: -28.164 tors. eta vs tors. theta energy: -43.919 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 436 Temperature: 1.300000 Total energy: -546.049693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.049693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.049693 (E_RNA) where: Base-Base interactions energy: -392.397 where: short stacking energy: -151.074 Base-Backbone interact. energy: 1.323 local terms energy: -154.975697 where: bonds (distance) C4'-P energy: -39.397 bonds (distance) P-C4' energy: -12.445 flat angles C4'-P-C4' energy: -34.684 flat angles P-C4'-P energy: -26.338 tors. eta vs tors. theta energy: -42.112 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 436 Temperature: 1.350000 Total energy: -544.871739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.871739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.871739 (E_RNA) where: Base-Base interactions energy: -388.888 where: short stacking energy: -150.455 Base-Backbone interact. energy: 1.452 local terms energy: -157.436098 where: bonds (distance) C4'-P energy: -39.760 bonds (distance) P-C4' energy: -13.859 flat angles C4'-P-C4' energy: -34.834 flat angles P-C4'-P energy: -25.625 tors. eta vs tors. theta energy: -43.358 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 437 Temperature: 0.900000 Total energy: -560.878996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.878996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.878996 (E_RNA) where: Base-Base interactions energy: -403.027 where: short stacking energy: -148.515 Base-Backbone interact. energy: 1.446 local terms energy: -159.297850 where: bonds (distance) C4'-P energy: -38.312 bonds (distance) P-C4' energy: -15.650 flat angles C4'-P-C4' energy: -35.917 flat angles P-C4'-P energy: -27.819 tors. eta vs tors. theta energy: -41.600 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 437 Temperature: 0.950000 Total energy: -562.340822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.340822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.340822 (E_RNA) where: Base-Base interactions energy: -399.404 where: short stacking energy: -153.021 Base-Backbone interact. energy: 1.444 local terms energy: -164.381391 where: bonds (distance) C4'-P energy: -40.100 bonds (distance) P-C4' energy: -14.952 flat angles C4'-P-C4' energy: -36.539 flat angles P-C4'-P energy: -30.140 tors. eta vs tors. theta energy: -42.650 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 437 Temperature: 1.000000 Total energy: -553.109777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.109777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.109777 (E_RNA) where: Base-Base interactions energy: -395.071 where: short stacking energy: -155.082 Base-Backbone interact. energy: 1.451 local terms energy: -159.489210 where: bonds (distance) C4'-P energy: -35.753 bonds (distance) P-C4' energy: -14.902 flat angles C4'-P-C4' energy: -34.342 flat angles P-C4'-P energy: -28.091 tors. eta vs tors. theta energy: -46.401 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 437 Temperature: 1.050000 Total energy: -555.940506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.940506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.940506 (E_RNA) where: Base-Base interactions energy: -396.654 where: short stacking energy: -152.089 Base-Backbone interact. energy: 1.395 local terms energy: -160.682006 where: bonds (distance) C4'-P energy: -39.459 bonds (distance) P-C4' energy: -14.967 flat angles C4'-P-C4' energy: -35.539 flat angles P-C4'-P energy: -29.763 tors. eta vs tors. theta energy: -40.954 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 437 Temperature: 1.100000 Total energy: -540.108180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.108180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.108180 (E_RNA) where: Base-Base interactions energy: -388.761 where: short stacking energy: -142.766 Base-Backbone interact. energy: 2.529 local terms energy: -153.876376 where: bonds (distance) C4'-P energy: -39.173 bonds (distance) P-C4' energy: -14.694 flat angles C4'-P-C4' energy: -34.638 flat angles P-C4'-P energy: -27.768 tors. eta vs tors. theta energy: -37.603 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 437 Temperature: 1.150000 Total energy: -550.824081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.824081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.824081 (E_RNA) where: Base-Base interactions energy: -395.591 where: short stacking energy: -154.722 Base-Backbone interact. energy: 1.365 local terms energy: -156.598084 where: bonds (distance) C4'-P energy: -37.699 bonds (distance) P-C4' energy: -15.650 flat angles C4'-P-C4' energy: -32.813 flat angles P-C4'-P energy: -26.522 tors. eta vs tors. theta energy: -43.915 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 437 Temperature: 1.200000 Total energy: -547.096286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.096286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.096286 (E_RNA) where: Base-Base interactions energy: -385.866 where: short stacking energy: -145.034 Base-Backbone interact. energy: -1.244 local terms energy: -159.986596 where: bonds (distance) C4'-P energy: -39.645 bonds (distance) P-C4' energy: -13.154 flat angles C4'-P-C4' energy: -35.629 flat angles P-C4'-P energy: -29.358 tors. eta vs tors. theta energy: -42.201 Dist. restrs. and SS energy: 0.000 (S_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: 437 Temperature: 1.250000 Total energy: -543.463265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.463265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.463265 (E_RNA) where: Base-Base interactions energy: -392.372 where: short stacking energy: -144.130 Base-Backbone interact. energy: 0.648 local terms energy: -151.739320 where: bonds (distance) C4'-P energy: -37.645 bonds (distance) P-C4' energy: -13.694 flat angles C4'-P-C4' energy: -33.585 flat angles P-C4'-P energy: -24.157 tors. eta vs tors. theta energy: -42.659 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 437 Temperature: 1.300000 Total energy: -546.397414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.397414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.397414 (E_RNA) where: Base-Base interactions energy: -388.442 where: short stacking energy: -149.065 Base-Backbone interact. energy: 1.454 local terms energy: -159.408919 where: bonds (distance) C4'-P energy: -38.837 bonds (distance) P-C4' energy: -14.114 flat angles C4'-P-C4' energy: -34.934 flat angles P-C4'-P energy: -28.705 tors. eta vs tors. theta energy: -42.819 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 437 Temperature: 1.350000 Total energy: -538.965086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.965086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.965086 (E_RNA) where: Base-Base interactions energy: -383.761 where: short stacking energy: -144.225 Base-Backbone interact. energy: 1.452 local terms energy: -156.655846 where: bonds (distance) C4'-P energy: -39.992 bonds (distance) P-C4' energy: -15.160 flat angles C4'-P-C4' energy: -35.574 flat angles P-C4'-P energy: -26.010 tors. eta vs tors. theta energy: -39.920 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 438 Temperature: 0.900000 Total energy: -557.659419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.659419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.659419 (E_RNA) where: Base-Base interactions energy: -397.659 where: short stacking energy: -154.950 Base-Backbone interact. energy: 1.457 local terms energy: -161.456735 where: bonds (distance) C4'-P energy: -38.519 bonds (distance) P-C4' energy: -14.709 flat angles C4'-P-C4' energy: -36.711 flat angles P-C4'-P energy: -26.422 tors. eta vs tors. theta energy: -45.096 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 438 Temperature: 0.950000 Total energy: -553.640406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.640406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.640406 (E_RNA) where: Base-Base interactions energy: -394.260 where: short stacking energy: -152.668 Base-Backbone interact. energy: 1.392 local terms energy: -160.771926 where: bonds (distance) C4'-P energy: -39.521 bonds (distance) P-C4' energy: -15.653 flat angles C4'-P-C4' energy: -36.308 flat angles P-C4'-P energy: -26.066 tors. eta vs tors. theta energy: -43.224 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 438 Temperature: 1.000000 Total energy: -561.636450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.636450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.636450 (E_RNA) where: Base-Base interactions energy: -401.033 where: short stacking energy: -155.835 Base-Backbone interact. energy: 1.445 local terms energy: -162.049112 where: bonds (distance) C4'-P energy: -39.574 bonds (distance) P-C4' energy: -15.421 flat angles C4'-P-C4' energy: -35.604 flat angles P-C4'-P energy: -29.132 tors. eta vs tors. theta energy: -42.318 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 438 Temperature: 1.050000 Total energy: -559.891184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.891184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.891184 (E_RNA) where: Base-Base interactions energy: -402.578 where: short stacking energy: -145.342 Base-Backbone interact. energy: 1.366 local terms energy: -158.679484 where: bonds (distance) C4'-P energy: -38.622 bonds (distance) P-C4' energy: -14.290 flat angles C4'-P-C4' energy: -33.986 flat angles P-C4'-P energy: -28.989 tors. eta vs tors. theta energy: -42.793 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 438 Temperature: 1.100000 Total energy: -547.891207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.891207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.891207 (E_RNA) where: Base-Base interactions energy: -388.802 where: short stacking energy: -150.706 Base-Backbone interact. energy: 1.093 local terms energy: -160.182192 where: bonds (distance) C4'-P energy: -39.119 bonds (distance) P-C4' energy: -14.952 flat angles C4'-P-C4' energy: -36.079 flat angles P-C4'-P energy: -27.848 tors. eta vs tors. theta energy: -42.184 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 438 Temperature: 1.150000 Total energy: -548.355962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.355962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.355962 (E_RNA) where: Base-Base interactions energy: -393.811 where: short stacking energy: -145.524 Base-Backbone interact. energy: 1.423 local terms energy: -155.968213 where: bonds (distance) C4'-P energy: -38.693 bonds (distance) P-C4' energy: -14.730 flat angles C4'-P-C4' energy: -35.156 flat angles P-C4'-P energy: -27.593 tors. eta vs tors. theta energy: -39.795 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 438 Temperature: 1.200000 Total energy: -547.323705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.323705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.323705 (E_RNA) where: Base-Base interactions energy: -393.254 where: short stacking energy: -144.870 Base-Backbone interact. energy: 1.411 local terms energy: -155.481062 where: bonds (distance) C4'-P energy: -37.583 bonds (distance) P-C4' energy: -15.417 flat angles C4'-P-C4' energy: -33.961 flat angles P-C4'-P energy: -28.319 tors. eta vs tors. theta energy: -40.201 Dist. restrs. and SS energy: 0.000 (S_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: -546.874481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.874481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.874481 (E_RNA) where: Base-Base interactions energy: -392.658 where: short stacking energy: -145.266 Base-Backbone interact. energy: 1.418 local terms energy: -155.634177 where: bonds (distance) C4'-P energy: -35.977 bonds (distance) P-C4' energy: -13.396 flat angles C4'-P-C4' energy: -36.701 flat angles P-C4'-P energy: -28.552 tors. eta vs tors. theta energy: -41.007 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 438 Temperature: 1.300000 Total energy: -547.688921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.688921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.688921 (E_RNA) where: Base-Base interactions energy: -392.133 where: short stacking energy: -144.047 Base-Backbone interact. energy: 1.375 local terms energy: -156.930807 where: bonds (distance) C4'-P energy: -36.067 bonds (distance) P-C4' energy: -14.473 flat angles C4'-P-C4' energy: -36.180 flat angles P-C4'-P energy: -28.675 tors. eta vs tors. theta energy: -41.536 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 438 Temperature: 1.350000 Total energy: -529.736988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.736988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.736988 (E_RNA) where: Base-Base interactions energy: -375.770 where: short stacking energy: -142.848 Base-Backbone interact. energy: 1.212 local terms energy: -155.178820 where: bonds (distance) C4'-P energy: -39.661 bonds (distance) P-C4' energy: -15.650 flat angles C4'-P-C4' energy: -36.557 flat angles P-C4'-P energy: -22.560 tors. eta vs tors. theta energy: -40.751 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 439 Temperature: 0.900000 Total energy: -560.518263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.518263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.518263 (E_RNA) where: Base-Base interactions energy: -395.702 where: short stacking energy: -157.620 Base-Backbone interact. energy: 0.389 local terms energy: -165.206224 where: bonds (distance) C4'-P energy: -39.475 bonds (distance) P-C4' energy: -14.948 flat angles C4'-P-C4' energy: -36.563 flat angles P-C4'-P energy: -27.813 tors. eta vs tors. theta energy: -46.407 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 439 Temperature: 0.950000 Total energy: -556.650595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.650595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.650595 (E_RNA) where: Base-Base interactions energy: -398.752 where: short stacking energy: -154.210 Base-Backbone interact. energy: 1.441 local terms energy: -159.338651 where: bonds (distance) C4'-P energy: -40.001 bonds (distance) P-C4' energy: -15.417 flat angles C4'-P-C4' energy: -34.777 flat angles P-C4'-P energy: -27.256 tors. eta vs tors. theta energy: -41.888 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 439 Temperature: 1.000000 Total energy: -556.733037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.733037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.733037 (E_RNA) where: Base-Base interactions energy: -398.714 where: short stacking energy: -154.456 Base-Backbone interact. energy: 1.454 local terms energy: -159.472673 where: bonds (distance) C4'-P energy: -37.066 bonds (distance) P-C4' energy: -13.603 flat angles C4'-P-C4' energy: -35.863 flat angles P-C4'-P energy: -28.859 tors. eta vs tors. theta energy: -44.081 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 439 Temperature: 1.050000 Total energy: -550.241586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.241586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.241586 (E_RNA) where: Base-Base interactions energy: -394.456 where: short stacking energy: -146.168 Base-Backbone interact. energy: 1.437 local terms energy: -157.222477 where: bonds (distance) C4'-P energy: -39.235 bonds (distance) P-C4' energy: -14.967 flat angles C4'-P-C4' energy: -33.685 flat angles P-C4'-P energy: -27.430 tors. eta vs tors. theta energy: -41.906 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 439 Temperature: 1.100000 Total energy: -562.559013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.559013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.559013 (E_RNA) where: Base-Base interactions energy: -406.819 where: short stacking energy: -152.002 Base-Backbone interact. energy: 2.229 local terms energy: -157.968970 where: bonds (distance) C4'-P energy: -38.031 bonds (distance) P-C4' energy: -15.160 flat angles C4'-P-C4' energy: -33.450 flat angles P-C4'-P energy: -28.818 tors. eta vs tors. theta energy: -42.511 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 439 Temperature: 1.150000 Total energy: -547.933993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.933993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.933993 (E_RNA) where: Base-Base interactions energy: -392.471 where: short stacking energy: -150.445 Base-Backbone interact. energy: 1.399 local terms energy: -156.862143 where: bonds (distance) C4'-P energy: -38.953 bonds (distance) P-C4' energy: -13.877 flat angles C4'-P-C4' energy: -32.303 flat angles P-C4'-P energy: -26.689 tors. eta vs tors. theta energy: -45.040 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 439 Temperature: 1.200000 Total energy: -546.666051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.666051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.666051 (E_RNA) where: Base-Base interactions energy: -386.562 where: short stacking energy: -145.360 Base-Backbone interact. energy: 1.382 local terms energy: -161.486460 where: bonds (distance) C4'-P energy: -39.351 bonds (distance) P-C4' energy: -14.343 flat angles C4'-P-C4' energy: -35.708 flat angles P-C4'-P energy: -28.824 tors. eta vs tors. theta energy: -43.261 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 439 Temperature: 1.250000 Total energy: -552.384748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.384748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.384748 (E_RNA) where: Base-Base interactions energy: -395.941 where: short stacking energy: -155.401 Base-Backbone interact. energy: 1.457 local terms energy: -157.900814 where: bonds (distance) C4'-P energy: -39.512 bonds (distance) P-C4' energy: -13.448 flat angles C4'-P-C4' energy: -34.311 flat angles P-C4'-P energy: -26.083 tors. eta vs tors. theta energy: -44.546 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 439 Temperature: 1.300000 Total energy: -543.187952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.187952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.187952 (E_RNA) where: Base-Base interactions energy: -387.692 where: short stacking energy: -147.362 Base-Backbone interact. energy: 0.197 local terms energy: -155.692585 where: bonds (distance) C4'-P energy: -39.653 bonds (distance) P-C4' energy: -14.923 flat angles C4'-P-C4' energy: -36.083 flat angles P-C4'-P energy: -24.351 tors. eta vs tors. theta energy: -40.682 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 439 Temperature: 1.350000 Total energy: -546.411281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.411281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.411281 (E_RNA) where: Base-Base interactions energy: -391.292 where: short stacking energy: -144.398 Base-Backbone interact. energy: 0.768 local terms energy: -155.886958 where: bonds (distance) C4'-P energy: -37.923 bonds (distance) P-C4' energy: -15.181 flat angles C4'-P-C4' energy: -33.979 flat angles P-C4'-P energy: -29.204 tors. eta vs tors. theta energy: -39.599 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 440 Temperature: 0.900000 Total energy: -553.621131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.621131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.621131 (E_RNA) where: Base-Base interactions energy: -393.610 where: short stacking energy: -142.070 Base-Backbone interact. energy: 1.123 local terms energy: -161.133611 where: bonds (distance) C4'-P energy: -38.626 bonds (distance) P-C4' energy: -14.970 flat angles C4'-P-C4' energy: -36.393 flat angles P-C4'-P energy: -28.963 tors. eta vs tors. theta energy: -42.181 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 440 Temperature: 0.950000 Total energy: -552.773753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.773753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.773753 (E_RNA) where: Base-Base interactions energy: -396.992 where: short stacking energy: -151.741 Base-Backbone interact. energy: 1.108 local terms energy: -156.890354 where: bonds (distance) C4'-P energy: -39.707 bonds (distance) P-C4' energy: -14.350 flat angles C4'-P-C4' energy: -36.131 flat angles P-C4'-P energy: -26.381 tors. eta vs tors. theta energy: -40.322 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 440 Temperature: 1.000000 Total energy: -546.031828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.031828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.031828 (E_RNA) where: Base-Base interactions energy: -387.073 where: short stacking energy: -141.608 Base-Backbone interact. energy: 1.434 local terms energy: -160.393151 where: bonds (distance) C4'-P energy: -39.637 bonds (distance) P-C4' energy: -15.160 flat angles C4'-P-C4' energy: -36.003 flat angles P-C4'-P energy: -29.540 tors. eta vs tors. theta energy: -40.054 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 440 Temperature: 1.050000 Total energy: -552.257772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.257772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.257772 (E_RNA) where: Base-Base interactions energy: -397.296 where: short stacking energy: -148.824 Base-Backbone interact. energy: 1.391 local terms energy: -156.351950 where: bonds (distance) C4'-P energy: -37.226 bonds (distance) P-C4' energy: -15.427 flat angles C4'-P-C4' energy: -34.854 flat angles P-C4'-P energy: -26.056 tors. eta vs tors. theta energy: -42.789 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 440 Temperature: 1.100000 Total energy: -556.705939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.705939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.705939 (E_RNA) where: Base-Base interactions energy: -398.091 where: short stacking energy: -146.371 Base-Backbone interact. energy: 0.422 local terms energy: -159.036945 where: bonds (distance) C4'-P energy: -39.049 bonds (distance) P-C4' energy: -13.666 flat angles C4'-P-C4' energy: -35.497 flat angles P-C4'-P energy: -29.117 tors. eta vs tors. theta energy: -41.708 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 440 Temperature: 1.150000 Total energy: -546.844497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.844497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.844497 (E_RNA) where: Base-Base interactions energy: -386.610 where: short stacking energy: -150.722 Base-Backbone interact. energy: 1.457 local terms energy: -161.691093 where: bonds (distance) C4'-P energy: -37.645 bonds (distance) P-C4' energy: -14.927 flat angles C4'-P-C4' energy: -36.366 flat angles P-C4'-P energy: -27.908 tors. eta vs tors. theta energy: -44.845 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 440 Temperature: 1.200000 Total energy: -550.044513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.044513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.044513 (E_RNA) where: Base-Base interactions energy: -395.212 where: short stacking energy: -151.982 Base-Backbone interact. energy: 1.452 local terms energy: -156.284693 where: bonds (distance) C4'-P energy: -37.629 bonds (distance) P-C4' energy: -14.712 flat angles C4'-P-C4' energy: -34.513 flat angles P-C4'-P energy: -25.788 tors. eta vs tors. theta energy: -43.641 Dist. restrs. and SS energy: 0.000 (S_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: 440 Temperature: 1.250000 Total energy: -545.122062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.122062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.122062 (E_RNA) where: Base-Base interactions energy: -386.662 where: short stacking energy: -145.236 Base-Backbone interact. energy: 1.289 local terms energy: -159.748859 where: bonds (distance) C4'-P energy: -38.659 bonds (distance) P-C4' energy: -14.377 flat angles C4'-P-C4' energy: -35.096 flat angles P-C4'-P energy: -27.712 tors. eta vs tors. theta energy: -43.904 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 440 Temperature: 1.300000 Total energy: -548.334345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.334345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.334345 (E_RNA) where: Base-Base interactions energy: -388.016 where: short stacking energy: -148.820 Base-Backbone interact. energy: 1.437 local terms energy: -161.754805 where: bonds (distance) C4'-P energy: -39.653 bonds (distance) P-C4' energy: -14.476 flat angles C4'-P-C4' energy: -36.813 flat angles P-C4'-P energy: -28.855 tors. eta vs tors. theta energy: -41.957 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 440 Temperature: 1.350000 Total energy: -537.458898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.458898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.458898 (E_RNA) where: Base-Base interactions energy: -382.839 where: short stacking energy: -144.910 Base-Backbone interact. energy: 1.364 local terms energy: -155.984643 where: bonds (distance) C4'-P energy: -36.556 bonds (distance) P-C4' energy: -15.653 flat angles C4'-P-C4' energy: -34.717 flat angles P-C4'-P energy: -26.019 tors. eta vs tors. theta energy: -43.039 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 441 Temperature: 0.900000 Total energy: -551.475627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.475627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.475627 (E_RNA) where: Base-Base interactions energy: -391.619 where: short stacking energy: -145.227 Base-Backbone interact. energy: 1.423 local terms energy: -161.279268 where: bonds (distance) C4'-P energy: -39.289 bonds (distance) P-C4' energy: -14.902 flat angles C4'-P-C4' energy: -34.829 flat angles P-C4'-P energy: -27.595 tors. eta vs tors. theta energy: -44.664 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 441 Temperature: 0.950000 Total energy: -552.228476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.228476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.228476 (E_RNA) where: Base-Base interactions energy: -392.245 where: short stacking energy: -150.784 Base-Backbone interact. energy: 1.449 local terms energy: -161.432279 where: bonds (distance) C4'-P energy: -39.157 bonds (distance) P-C4' energy: -14.709 flat angles C4'-P-C4' energy: -36.115 flat angles P-C4'-P energy: -30.058 tors. eta vs tors. theta energy: -41.394 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 441 Temperature: 1.000000 Total energy: -552.698385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.698385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.698385 (E_RNA) where: Base-Base interactions energy: -395.171 where: short stacking energy: -140.717 Base-Backbone interact. energy: 1.496 local terms energy: -159.023274 where: bonds (distance) C4'-P energy: -39.049 bonds (distance) P-C4' energy: -14.948 flat angles C4'-P-C4' energy: -35.658 flat angles P-C4'-P energy: -28.227 tors. eta vs tors. theta energy: -41.141 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 441 Temperature: 1.050000 Total energy: -559.140343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.140343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.140343 (E_RNA) where: Base-Base interactions energy: -401.182 where: short stacking energy: -154.198 Base-Backbone interact. energy: 1.451 local terms energy: -159.409926 where: bonds (distance) C4'-P energy: -39.031 bonds (distance) P-C4' energy: -15.160 flat angles C4'-P-C4' energy: -35.747 flat angles P-C4'-P energy: -27.885 tors. eta vs tors. theta energy: -41.587 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 441 Temperature: 1.100000 Total energy: -550.098762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.098762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.098762 (E_RNA) where: Base-Base interactions energy: -395.673 where: short stacking energy: -144.055 Base-Backbone interact. energy: 1.954 local terms energy: -156.379394 where: bonds (distance) C4'-P energy: -37.877 bonds (distance) P-C4' energy: -13.138 flat angles C4'-P-C4' energy: -36.465 flat angles P-C4'-P energy: -28.173 tors. eta vs tors. theta energy: -40.726 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 441 Temperature: 1.150000 Total energy: -557.216722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.216722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.216722 (E_RNA) where: Base-Base interactions energy: -403.264 where: short stacking energy: -145.619 Base-Backbone interact. energy: 1.381 local terms energy: -155.333039 where: bonds (distance) C4'-P energy: -38.171 bonds (distance) P-C4' energy: -14.114 flat angles C4'-P-C4' energy: -33.994 flat angles P-C4'-P energy: -26.084 tors. eta vs tors. theta energy: -42.970 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 441 Temperature: 1.200000 Total energy: -541.880267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.880267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.880267 (E_RNA) where: Base-Base interactions energy: -381.514 where: short stacking energy: -146.982 Base-Backbone interact. energy: 1.448 local terms energy: -161.813957 where: bonds (distance) C4'-P energy: -39.885 bonds (distance) P-C4' energy: -14.734 flat angles C4'-P-C4' energy: -36.238 flat angles P-C4'-P energy: -28.053 tors. eta vs tors. theta energy: -42.904 Dist. restrs. and SS energy: 0.000 (S_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: 441 Temperature: 1.250000 Total energy: -549.300165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.300165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.300165 (E_RNA) where: Base-Base interactions energy: -391.878 where: short stacking energy: -155.245 Base-Backbone interact. energy: 1.098 local terms energy: -158.519568 where: bonds (distance) C4'-P energy: -38.605 bonds (distance) P-C4' energy: -14.120 flat angles C4'-P-C4' energy: -33.640 flat angles P-C4'-P energy: -26.973 tors. eta vs tors. theta energy: -45.181 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 441 Temperature: 1.300000 Total energy: -542.190900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.190900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.190900 (E_RNA) where: Base-Base interactions energy: -389.283 where: short stacking energy: -151.739 Base-Backbone interact. energy: 1.452 local terms energy: -154.359804 where: bonds (distance) C4'-P energy: -38.783 bonds (distance) P-C4' energy: -13.166 flat angles C4'-P-C4' energy: -33.611 flat angles P-C4'-P energy: -27.667 tors. eta vs tors. theta energy: -41.133 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 441 Temperature: 1.350000 Total energy: -543.350884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.350884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.350884 (E_RNA) where: Base-Base interactions energy: -386.281 where: short stacking energy: -147.905 Base-Backbone interact. energy: 1.372 local terms energy: -158.441393 where: bonds (distance) C4'-P energy: -38.614 bonds (distance) P-C4' energy: -14.402 flat angles C4'-P-C4' energy: -36.746 flat angles P-C4'-P energy: -28.682 tors. eta vs tors. theta energy: -39.998 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 442 Temperature: 0.900000 Total energy: -554.538866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.538866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.538866 (E_RNA) where: Base-Base interactions energy: -394.534 where: short stacking energy: -152.128 Base-Backbone interact. energy: 1.467 local terms energy: -161.471728 where: bonds (distance) C4'-P energy: -39.574 bonds (distance) P-C4' energy: -15.650 flat angles C4'-P-C4' energy: -36.191 flat angles P-C4'-P energy: -28.280 tors. eta vs tors. theta energy: -41.776 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 442 Temperature: 0.950000 Total energy: -554.836675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.836675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.836675 (E_RNA) where: Base-Base interactions energy: -393.240 where: short stacking energy: -153.945 Base-Backbone interact. energy: 1.447 local terms energy: -163.043255 where: bonds (distance) C4'-P energy: -37.762 bonds (distance) P-C4' energy: -15.392 flat angles C4'-P-C4' energy: -35.803 flat angles P-C4'-P energy: -27.451 tors. eta vs tors. theta energy: -46.635 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 442 Temperature: 1.000000 Total energy: -551.128222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.128222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.128222 (E_RNA) where: Base-Base interactions energy: -391.058 where: short stacking energy: -147.792 Base-Backbone interact. energy: 1.334 local terms energy: -161.404470 where: bonds (distance) C4'-P energy: -38.519 bonds (distance) P-C4' energy: -15.160 flat angles C4'-P-C4' energy: -36.553 flat angles P-C4'-P energy: -27.236 tors. eta vs tors. theta energy: -43.937 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 442 Temperature: 1.050000 Total energy: -555.661630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.661630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.661630 (E_RNA) where: Base-Base interactions energy: -398.955 where: short stacking energy: -153.822 Base-Backbone interact. energy: 1.454 local terms energy: -158.160743 where: bonds (distance) C4'-P energy: -38.614 bonds (distance) P-C4' energy: -14.343 flat angles C4'-P-C4' energy: -35.443 flat angles P-C4'-P energy: -27.253 tors. eta vs tors. theta energy: -42.508 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 442 Temperature: 1.100000 Total energy: -554.602365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.602365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.602365 (E_RNA) where: Base-Base interactions energy: -396.139 where: short stacking energy: -151.889 Base-Backbone interact. energy: 1.446 local terms energy: -159.909858 where: bonds (distance) C4'-P energy: -38.039 bonds (distance) P-C4' energy: -13.663 flat angles C4'-P-C4' energy: -36.217 flat angles P-C4'-P energy: -29.299 tors. eta vs tors. theta energy: -42.692 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 442 Temperature: 1.150000 Total energy: -550.530756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.530756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.530756 (E_RNA) where: Base-Base interactions energy: -391.033 where: short stacking energy: -154.030 Base-Backbone interact. energy: 1.397 local terms energy: -160.895069 where: bonds (distance) C4'-P energy: -37.231 bonds (distance) P-C4' energy: -15.653 flat angles C4'-P-C4' energy: -34.202 flat angles P-C4'-P energy: -28.467 tors. eta vs tors. theta energy: -45.342 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 442 Temperature: 1.200000 Total energy: -541.021789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.021789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.021789 (E_RNA) where: Base-Base interactions energy: -383.224 where: short stacking energy: -144.643 Base-Backbone interact. energy: -0.298 local terms energy: -157.499556 where: bonds (distance) C4'-P energy: -39.591 bonds (distance) P-C4' energy: -14.476 flat angles C4'-P-C4' energy: -35.359 flat angles P-C4'-P energy: -27.246 tors. eta vs tors. theta energy: -40.827 Dist. restrs. and SS energy: 0.000 (S_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: 442 Temperature: 1.250000 Total energy: -545.241356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.241356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.241356 (E_RNA) where: Base-Base interactions energy: -394.173 where: short stacking energy: -149.163 Base-Backbone interact. energy: 1.091 local terms energy: -152.159203 where: bonds (distance) C4'-P energy: -39.637 bonds (distance) P-C4' energy: -14.610 flat angles C4'-P-C4' energy: -33.466 flat angles P-C4'-P energy: -24.088 tors. eta vs tors. theta energy: -40.359 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 442 Temperature: 1.300000 Total energy: -544.234074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.234074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.234074 (E_RNA) where: Base-Base interactions energy: -392.858 where: short stacking energy: -141.186 Base-Backbone interact. energy: 0.661 local terms energy: -152.037065 where: bonds (distance) C4'-P energy: -36.668 bonds (distance) P-C4' energy: -13.856 flat angles C4'-P-C4' energy: -33.025 flat angles P-C4'-P energy: -26.142 tors. eta vs tors. theta energy: -42.346 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 442 Temperature: 1.350000 Total energy: -536.269149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.269149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.269149 (E_RNA) where: Base-Base interactions energy: -384.543 where: short stacking energy: -148.609 Base-Backbone interact. energy: 1.257 local terms energy: -152.983104 where: bonds (distance) C4'-P energy: -35.061 bonds (distance) P-C4' energy: -14.501 flat angles C4'-P-C4' energy: -36.730 flat angles P-C4'-P energy: -25.341 tors. eta vs tors. theta energy: -41.351 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 443 Temperature: 0.900000 Total energy: -556.338799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.338799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.338799 (E_RNA) where: Base-Base interactions energy: -394.605 where: short stacking energy: -152.202 Base-Backbone interact. energy: 1.426 local terms energy: -163.159916 where: bonds (distance) C4'-P energy: -39.521 bonds (distance) P-C4' energy: -15.389 flat angles C4'-P-C4' energy: -36.803 flat angles P-C4'-P energy: -28.604 tors. eta vs tors. theta energy: -42.844 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 443 Temperature: 0.950000 Total energy: -551.669448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.669448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.669448 (E_RNA) where: Base-Base interactions energy: -394.771 where: short stacking energy: -144.351 Base-Backbone interact. energy: 2.288 local terms energy: -159.185846 where: bonds (distance) C4'-P energy: -39.111 bonds (distance) P-C4' energy: -14.144 flat angles C4'-P-C4' energy: -36.007 flat angles P-C4'-P energy: -28.850 tors. eta vs tors. theta energy: -41.073 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 443 Temperature: 1.000000 Total energy: -550.898737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.898737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.898737 (E_RNA) where: Base-Base interactions energy: -391.970 where: short stacking energy: -154.303 Base-Backbone interact. energy: 1.402 local terms energy: -160.330392 where: bonds (distance) C4'-P energy: -40.001 bonds (distance) P-C4' energy: -13.600 flat angles C4'-P-C4' energy: -36.705 flat angles P-C4'-P energy: -26.256 tors. eta vs tors. theta energy: -43.769 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 443 Temperature: 1.050000 Total energy: -559.392889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.392889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.392889 (E_RNA) where: Base-Base interactions energy: -400.175 where: short stacking energy: -153.449 Base-Backbone interact. energy: 0.610 local terms energy: -159.828137 where: bonds (distance) C4'-P energy: -38.126 bonds (distance) P-C4' energy: -14.501 flat angles C4'-P-C4' energy: -35.339 flat angles P-C4'-P energy: -28.821 tors. eta vs tors. theta energy: -43.042 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 443 Temperature: 1.100000 Total energy: -555.299973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.299973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.299973 (E_RNA) where: Base-Base interactions energy: -400.022 where: short stacking energy: -153.961 Base-Backbone interact. energy: 2.295 local terms energy: -157.572746 where: bonds (distance) C4'-P energy: -38.837 bonds (distance) P-C4' energy: -13.598 flat angles C4'-P-C4' energy: -34.865 flat angles P-C4'-P energy: -27.167 tors. eta vs tors. theta energy: -43.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 443 Temperature: 1.150000 Total energy: -548.906021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.906021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.906021 (E_RNA) where: Base-Base interactions energy: -391.747 where: short stacking energy: -153.572 Base-Backbone interact. energy: 1.312 local terms energy: -158.471013 where: bonds (distance) C4'-P energy: -39.628 bonds (distance) P-C4' energy: -12.906 flat angles C4'-P-C4' energy: -35.549 flat angles P-C4'-P energy: -26.217 tors. eta vs tors. theta energy: -44.171 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 443 Temperature: 1.200000 Total energy: -548.346007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.346007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.346007 (E_RNA) where: Base-Base interactions energy: -392.417 where: short stacking energy: -153.321 Base-Backbone interact. energy: 2.964 local terms energy: -158.892682 where: bonds (distance) C4'-P energy: -37.977 bonds (distance) P-C4' energy: -14.734 flat angles C4'-P-C4' energy: -34.093 flat angles P-C4'-P energy: -27.852 tors. eta vs tors. theta energy: -44.237 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 443 Temperature: 1.250000 Total energy: -539.926590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.926590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.926590 (E_RNA) where: Base-Base interactions energy: -385.316 where: short stacking energy: -150.758 Base-Backbone interact. energy: 1.375 local terms energy: -155.986232 where: bonds (distance) C4'-P energy: -37.086 bonds (distance) P-C4' energy: -11.448 flat angles C4'-P-C4' energy: -35.998 flat angles P-C4'-P energy: -26.402 tors. eta vs tors. theta energy: -45.051 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 443 Temperature: 1.300000 Total energy: -546.095415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.095415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.095415 (E_RNA) where: Base-Base interactions energy: -387.884 where: short stacking energy: -152.547 Base-Backbone interact. energy: 1.429 local terms energy: -159.640747 where: bonds (distance) C4'-P energy: -39.031 bonds (distance) P-C4' energy: -14.923 flat angles C4'-P-C4' energy: -33.573 flat angles P-C4'-P energy: -27.863 tors. eta vs tors. theta energy: -44.250 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 443 Temperature: 1.350000 Total energy: -536.513227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.513227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.513227 (E_RNA) where: Base-Base interactions energy: -383.418 where: short stacking energy: -148.149 Base-Backbone interact. energy: 1.364 local terms energy: -154.458608 where: bonds (distance) C4'-P energy: -36.598 bonds (distance) P-C4' energy: -14.644 flat angles C4'-P-C4' energy: -33.400 flat angles P-C4'-P energy: -29.734 tors. eta vs tors. theta energy: -40.082 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 444 Temperature: 0.900000 Total energy: -555.487079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.487079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.487079 (E_RNA) where: Base-Base interactions energy: -394.525 where: short stacking energy: -154.422 Base-Backbone interact. energy: 1.432 local terms energy: -162.394384 where: bonds (distance) C4'-P energy: -39.165 bonds (distance) P-C4' energy: -15.392 flat angles C4'-P-C4' energy: -35.847 flat angles P-C4'-P energy: -28.452 tors. eta vs tors. theta energy: -43.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 444 Temperature: 0.950000 Total energy: -556.998465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.998465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.998465 (E_RNA) where: Base-Base interactions energy: -397.864 where: short stacking energy: -152.076 Base-Backbone interact. energy: 1.428 local terms energy: -160.562943 where: bonds (distance) C4'-P energy: -38.039 bonds (distance) P-C4' energy: -14.265 flat angles C4'-P-C4' energy: -35.963 flat angles P-C4'-P energy: -27.581 tors. eta vs tors. theta energy: -44.716 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 444 Temperature: 1.000000 Total energy: -554.779857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.779857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.779857 (E_RNA) where: Base-Base interactions energy: -396.971 where: short stacking energy: -154.377 Base-Backbone interact. energy: 1.030 local terms energy: -158.838937 where: bonds (distance) C4'-P energy: -38.924 bonds (distance) P-C4' energy: -14.927 flat angles C4'-P-C4' energy: -36.308 flat angles P-C4'-P energy: -25.696 tors. eta vs tors. theta energy: -42.984 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 444 Temperature: 1.050000 Total energy: -546.189348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.189348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.189348 (E_RNA) where: Base-Base interactions energy: -390.536 where: short stacking energy: -154.572 Base-Backbone interact. energy: 1.442 local terms energy: -157.096049 where: bonds (distance) C4'-P energy: -39.483 bonds (distance) P-C4' energy: -14.473 flat angles C4'-P-C4' energy: -32.855 flat angles P-C4'-P energy: -29.034 tors. eta vs tors. theta energy: -41.251 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 444 Temperature: 1.100000 Total energy: -552.265197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.265197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.265197 (E_RNA) where: Base-Base interactions energy: -390.948 where: short stacking energy: -155.347 Base-Backbone interact. energy: 2.389 local terms energy: -163.706197 where: bonds (distance) C4'-P energy: -38.730 bonds (distance) P-C4' energy: -15.396 flat angles C4'-P-C4' energy: -36.237 flat angles P-C4'-P energy: -27.331 tors. eta vs tors. theta energy: -46.013 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 444 Temperature: 1.150000 Total energy: -552.209464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.209464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.209464 (E_RNA) where: Base-Base interactions energy: -396.097 where: short stacking energy: -152.258 Base-Backbone interact. energy: 1.448 local terms energy: -157.560391 where: bonds (distance) C4'-P energy: -39.699 bonds (distance) P-C4' energy: -14.734 flat angles C4'-P-C4' energy: -31.329 flat angles P-C4'-P energy: -29.120 tors. eta vs tors. theta energy: -42.679 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 444 Temperature: 1.200000 Total energy: -550.135299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.135299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.135299 (E_RNA) where: Base-Base interactions energy: -397.811 where: short stacking energy: -148.650 Base-Backbone interact. energy: 0.172 local terms energy: -152.496166 where: bonds (distance) C4'-P energy: -37.209 bonds (distance) P-C4' energy: -15.417 flat angles C4'-P-C4' energy: -34.671 flat angles P-C4'-P energy: -23.996 tors. eta vs tors. theta energy: -41.203 Dist. restrs. and SS energy: 0.000 (S_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: 444 Temperature: 1.250000 Total energy: -540.986887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.986887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.986887 (E_RNA) where: Base-Base interactions energy: -384.625 where: short stacking energy: -143.677 Base-Backbone interact. energy: 1.836 local terms energy: -158.197869 where: bonds (distance) C4'-P energy: -39.653 bonds (distance) P-C4' energy: -14.353 flat angles C4'-P-C4' energy: -33.613 flat angles P-C4'-P energy: -29.498 tors. eta vs tors. theta energy: -41.080 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 444 Temperature: 1.300000 Total energy: -543.556909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.556909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.556909 (E_RNA) where: Base-Base interactions energy: -389.456 where: short stacking energy: -148.761 Base-Backbone interact. energy: 1.441 local terms energy: -155.541652 where: bonds (distance) C4'-P energy: -39.041 bonds (distance) P-C4' energy: -10.686 flat angles C4'-P-C4' energy: -34.652 flat angles P-C4'-P energy: -28.319 tors. eta vs tors. theta energy: -42.843 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 444 Temperature: 1.350000 Total energy: -541.198580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.198580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.198580 (E_RNA) where: Base-Base interactions energy: -386.686 where: short stacking energy: -147.576 Base-Backbone interact. energy: 1.446 local terms energy: -155.958965 where: bonds (distance) C4'-P energy: -38.783 bonds (distance) P-C4' energy: -15.181 flat angles C4'-P-C4' energy: -32.485 flat angles P-C4'-P energy: -28.387 tors. eta vs tors. theta energy: -41.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 445 Temperature: 0.900000 Total energy: -555.742746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.742746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.742746 (E_RNA) where: Base-Base interactions energy: -394.055 where: short stacking energy: -155.442 Base-Backbone interact. energy: 1.370 local terms energy: -163.057794 where: bonds (distance) C4'-P energy: -39.343 bonds (distance) P-C4' energy: -14.967 flat angles C4'-P-C4' energy: -36.677 flat angles P-C4'-P energy: -28.579 tors. eta vs tors. theta energy: -43.493 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 445 Temperature: 0.950000 Total energy: -558.187305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.187305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.187305 (E_RNA) where: Base-Base interactions energy: -395.698 where: short stacking energy: -155.146 Base-Backbone interact. energy: 0.605 local terms energy: -163.094797 where: bonds (distance) C4'-P energy: -39.512 bonds (distance) P-C4' energy: -13.663 flat angles C4'-P-C4' energy: -35.477 flat angles P-C4'-P energy: -29.725 tors. eta vs tors. theta energy: -44.717 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 445 Temperature: 1.000000 Total energy: -556.006676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.006676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.006676 (E_RNA) where: Base-Base interactions energy: -392.558 where: short stacking energy: -155.377 Base-Backbone interact. energy: 1.452 local terms energy: -164.901189 where: bonds (distance) C4'-P energy: -39.984 bonds (distance) P-C4' energy: -15.392 flat angles C4'-P-C4' energy: -36.012 flat angles P-C4'-P energy: -28.389 tors. eta vs tors. theta energy: -45.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 445 Temperature: 1.050000 Total energy: -565.594185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.594185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.594185 (E_RNA) where: Base-Base interactions energy: -407.856 where: short stacking energy: -151.146 Base-Backbone interact. energy: 1.311 local terms energy: -159.049837 where: bonds (distance) C4'-P energy: -37.781 bonds (distance) P-C4' energy: -14.712 flat angles C4'-P-C4' energy: -35.629 flat angles P-C4'-P energy: -28.835 tors. eta vs tors. theta energy: -42.092 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 445 Temperature: 1.100000 Total energy: -547.415892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.415892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.415892 (E_RNA) where: Base-Base interactions energy: -389.690 where: short stacking energy: -142.373 Base-Backbone interact. energy: 1.235 local terms energy: -158.960595 where: bonds (distance) C4'-P energy: -38.783 bonds (distance) P-C4' energy: -14.706 flat angles C4'-P-C4' energy: -34.729 flat angles P-C4'-P energy: -28.461 tors. eta vs tors. theta energy: -42.282 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 445 Temperature: 1.150000 Total energy: -555.303151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.303151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.303151 (E_RNA) where: Base-Base interactions energy: -395.742 where: short stacking energy: -151.558 Base-Backbone interact. energy: 1.434 local terms energy: -160.995479 where: bonds (distance) C4'-P energy: -38.524 bonds (distance) P-C4' energy: -15.131 flat angles C4'-P-C4' energy: -34.588 flat angles P-C4'-P energy: -27.352 tors. eta vs tors. theta energy: -45.401 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 445 Temperature: 1.200000 Total energy: -550.757926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.757926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.757926 (E_RNA) where: Base-Base interactions energy: -392.364 where: short stacking energy: -154.778 Base-Backbone interact. energy: 1.443 local terms energy: -159.836295 where: bonds (distance) C4'-P energy: -39.521 bonds (distance) P-C4' energy: -12.427 flat angles C4'-P-C4' energy: -33.875 flat angles P-C4'-P energy: -28.254 tors. eta vs tors. theta energy: -45.759 Dist. restrs. and SS energy: 0.000 (S_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: -548.025468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.025468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.025468 (E_RNA) where: Base-Base interactions energy: -386.317 where: short stacking energy: -149.757 Base-Backbone interact. energy: 1.456 local terms energy: -163.165035 where: bonds (distance) C4'-P energy: -39.661 bonds (distance) P-C4' energy: -14.473 flat angles C4'-P-C4' energy: -36.641 flat angles P-C4'-P energy: -28.506 tors. eta vs tors. theta energy: -43.885 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 445 Temperature: 1.300000 Total energy: -550.324414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.324414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.324414 (E_RNA) where: Base-Base interactions energy: -392.084 where: short stacking energy: -154.276 Base-Backbone interact. energy: 1.446 local terms energy: -159.686323 where: bonds (distance) C4'-P energy: -39.173 bonds (distance) P-C4' energy: -15.392 flat angles C4'-P-C4' energy: -35.169 flat angles P-C4'-P energy: -25.575 tors. eta vs tors. theta energy: -44.376 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 445 Temperature: 1.350000 Total energy: -541.716221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.716221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.716221 (E_RNA) where: Base-Base interactions energy: -384.848 where: short stacking energy: -145.565 Base-Backbone interact. energy: 1.437 local terms energy: -158.306016 where: bonds (distance) C4'-P energy: -38.817 bonds (distance) P-C4' energy: -14.923 flat angles C4'-P-C4' energy: -34.232 flat angles P-C4'-P energy: -29.930 tors. eta vs tors. theta energy: -40.403 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 446 Temperature: 0.900000 Total energy: -555.733529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.733529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.733529 (E_RNA) where: Base-Base interactions energy: -393.802 where: short stacking energy: -155.876 Base-Backbone interact. energy: 1.424 local terms energy: -163.355455 where: bonds (distance) C4'-P energy: -38.614 bonds (distance) P-C4' energy: -15.170 flat angles C4'-P-C4' energy: -36.075 flat angles P-C4'-P energy: -29.295 tors. eta vs tors. theta energy: -44.202 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 446 Temperature: 0.950000 Total energy: -554.710024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.710024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.710024 (E_RNA) where: Base-Base interactions energy: -394.469 where: short stacking energy: -157.552 Base-Backbone interact. energy: 1.220 local terms energy: -161.460682 where: bonds (distance) C4'-P energy: -38.237 bonds (distance) P-C4' energy: -14.923 flat angles C4'-P-C4' energy: -35.190 flat angles P-C4'-P energy: -27.225 tors. eta vs tors. theta energy: -45.885 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 446 Temperature: 1.000000 Total energy: -551.226875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.226875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.226875 (E_RNA) where: Base-Base interactions energy: -395.972 where: short stacking energy: -154.734 Base-Backbone interact. energy: 1.454 local terms energy: -156.708866 where: bonds (distance) C4'-P energy: -38.527 bonds (distance) P-C4' energy: -15.424 flat angles C4'-P-C4' energy: -32.545 flat angles P-C4'-P energy: -27.468 tors. eta vs tors. theta energy: -42.744 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 446 Temperature: 1.050000 Total energy: -554.318490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.318490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.318490 (E_RNA) where: Base-Base interactions energy: -396.372 where: short stacking energy: -156.399 Base-Backbone interact. energy: 0.984 local terms energy: -158.930516 where: bonds (distance) C4'-P energy: -36.262 bonds (distance) P-C4' energy: -14.884 flat angles C4'-P-C4' energy: -36.520 flat angles P-C4'-P energy: -26.346 tors. eta vs tors. theta energy: -44.919 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 446 Temperature: 1.100000 Total energy: -546.047111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.047111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.047111 (E_RNA) where: Base-Base interactions energy: -393.219 where: short stacking energy: -149.241 Base-Backbone interact. energy: 1.457 local terms energy: -154.284608 where: bonds (distance) C4'-P energy: -36.821 bonds (distance) P-C4' energy: -15.184 flat angles C4'-P-C4' energy: -34.943 flat angles P-C4'-P energy: -26.175 tors. eta vs tors. theta energy: -41.162 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 446 Temperature: 1.150000 Total energy: -549.651184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.651184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.651184 (E_RNA) where: Base-Base interactions energy: -392.503 where: short stacking energy: -153.421 Base-Backbone interact. energy: 1.437 local terms energy: -158.585220 where: bonds (distance) C4'-P energy: -38.791 bonds (distance) P-C4' energy: -14.952 flat angles C4'-P-C4' energy: -34.951 flat angles P-C4'-P energy: -27.706 tors. eta vs tors. theta energy: -42.186 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 446 Temperature: 1.200000 Total energy: -551.832051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.832051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.832051 (E_RNA) where: Base-Base interactions energy: -389.484 where: short stacking energy: -152.055 Base-Backbone interact. energy: 1.401 local terms energy: -163.749071 where: bonds (distance) C4'-P energy: -37.969 bonds (distance) P-C4' energy: -15.166 flat angles C4'-P-C4' energy: -36.835 flat angles P-C4'-P energy: -28.697 tors. eta vs tors. theta energy: -45.082 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 446 Temperature: 1.250000 Total energy: -549.616760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.616760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.616760 (E_RNA) where: Base-Base interactions energy: -395.366 where: short stacking energy: -149.268 Base-Backbone interact. energy: 1.448 local terms energy: -155.698030 where: bonds (distance) C4'-P energy: -36.450 bonds (distance) P-C4' energy: -14.871 flat angles C4'-P-C4' energy: -33.500 flat angles P-C4'-P energy: -28.076 tors. eta vs tors. theta energy: -42.802 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 446 Temperature: 1.300000 Total energy: -537.702099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.702099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.702099 (E_RNA) where: Base-Base interactions energy: -379.105 where: short stacking energy: -139.654 Base-Backbone interact. energy: 0.667 local terms energy: -159.264208 where: bonds (distance) C4'-P energy: -39.815 bonds (distance) P-C4' energy: -15.163 flat angles C4'-P-C4' energy: -35.659 flat angles P-C4'-P energy: -28.116 tors. eta vs tors. theta energy: -40.511 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 446 Temperature: 1.350000 Total energy: -541.490678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.490678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.490678 (E_RNA) where: Base-Base interactions energy: -387.820 where: short stacking energy: -147.977 Base-Backbone interact. energy: 1.355 local terms energy: -155.025565 where: bonds (distance) C4'-P energy: -39.351 bonds (distance) P-C4' energy: -12.060 flat angles C4'-P-C4' energy: -35.571 flat angles P-C4'-P energy: -27.144 tors. eta vs tors. theta energy: -40.900 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 447 Temperature: 0.900000 Total energy: -553.287681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.287681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.287681 (E_RNA) where: Base-Base interactions energy: -394.606 where: short stacking energy: -154.105 Base-Backbone interact. energy: 1.432 local terms energy: -160.113775 where: bonds (distance) C4'-P energy: -38.312 bonds (distance) P-C4' energy: -14.501 flat angles C4'-P-C4' energy: -36.400 flat angles P-C4'-P energy: -28.883 tors. eta vs tors. theta energy: -42.017 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 447 Temperature: 0.950000 Total energy: -557.214781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.214781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.214781 (E_RNA) where: Base-Base interactions energy: -398.357 where: short stacking energy: -147.681 Base-Backbone interact. energy: 1.447 local terms energy: -160.305206 where: bonds (distance) C4'-P energy: -39.475 bonds (distance) P-C4' energy: -15.417 flat angles C4'-P-C4' energy: -35.869 flat angles P-C4'-P energy: -27.539 tors. eta vs tors. theta energy: -42.005 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 447 Temperature: 1.000000 Total energy: -552.496817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.496817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.496817 (E_RNA) where: Base-Base interactions energy: -396.965 where: short stacking energy: -153.642 Base-Backbone interact. energy: 1.432 local terms energy: -156.963795 where: bonds (distance) C4'-P energy: -37.637 bonds (distance) P-C4' energy: -14.734 flat angles C4'-P-C4' energy: -36.563 flat angles P-C4'-P energy: -26.218 tors. eta vs tors. theta energy: -41.813 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 447 Temperature: 1.050000 Total energy: -546.191229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.191229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.191229 (E_RNA) where: Base-Base interactions energy: -392.961 where: short stacking energy: -147.658 Base-Backbone interact. energy: 1.742 local terms energy: -154.971826 where: bonds (distance) C4'-P energy: -39.815 bonds (distance) P-C4' energy: -12.657 flat angles C4'-P-C4' energy: -36.189 flat angles P-C4'-P energy: -27.288 tors. eta vs tors. theta energy: -39.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 447 Temperature: 1.100000 Total energy: -553.048915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.048915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.048915 (E_RNA) where: Base-Base interactions energy: -392.133 where: short stacking energy: -149.437 Base-Backbone interact. energy: 1.254 local terms energy: -162.169994 where: bonds (distance) C4'-P energy: -39.744 bonds (distance) P-C4' energy: -15.417 flat angles C4'-P-C4' energy: -36.692 flat angles P-C4'-P energy: -27.932 tors. eta vs tors. theta energy: -42.384 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 447 Temperature: 1.150000 Total energy: -549.989917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.989917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.989917 (E_RNA) where: Base-Base interactions energy: -389.712 where: short stacking energy: -153.226 Base-Backbone interact. energy: 1.450 local terms energy: -161.727362 where: bonds (distance) C4'-P energy: -39.103 bonds (distance) P-C4' energy: -14.110 flat angles C4'-P-C4' energy: -36.646 flat angles P-C4'-P energy: -28.638 tors. eta vs tors. theta energy: -43.230 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 447 Temperature: 1.200000 Total energy: -542.427976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.427976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.427976 (E_RNA) where: Base-Base interactions energy: -383.650 where: short stacking energy: -145.561 Base-Backbone interact. energy: 1.403 local terms energy: -160.180839 where: bonds (distance) C4'-P energy: -39.263 bonds (distance) P-C4' energy: -13.050 flat angles C4'-P-C4' energy: -36.883 flat angles P-C4'-P energy: -27.892 tors. eta vs tors. theta energy: -43.093 Dist. restrs. and SS energy: 0.000 (S_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: 447 Temperature: 1.250000 Total energy: -543.201955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.201955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.201955 (E_RNA) where: Base-Base interactions energy: -385.832 where: short stacking energy: -149.271 Base-Backbone interact. energy: 1.419 local terms energy: -158.788890 where: bonds (distance) C4'-P energy: -39.467 bonds (distance) P-C4' energy: -15.424 flat angles C4'-P-C4' energy: -34.749 flat angles P-C4'-P energy: -26.303 tors. eta vs tors. theta energy: -42.846 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 447 Temperature: 1.300000 Total energy: -533.982477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.982477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.982477 (E_RNA) where: Base-Base interactions energy: -385.598 where: short stacking energy: -141.496 Base-Backbone interact. energy: 1.404 local terms energy: -149.788672 where: bonds (distance) C4'-P energy: -38.394 bonds (distance) P-C4' energy: -15.389 flat angles C4'-P-C4' energy: -33.240 flat angles P-C4'-P energy: -25.915 tors. eta vs tors. theta energy: -36.851 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 447 Temperature: 1.350000 Total energy: -540.761097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.761097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.761097 (E_RNA) where: Base-Base interactions energy: -384.057 where: short stacking energy: -145.527 Base-Backbone interact. energy: 1.439 local terms energy: -158.142765 where: bonds (distance) C4'-P energy: -37.310 bonds (distance) P-C4' energy: -15.424 flat angles C4'-P-C4' energy: -34.653 flat angles P-C4'-P energy: -29.399 tors. eta vs tors. theta energy: -41.357 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 448 Temperature: 0.900000 Total energy: -556.119078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.119078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.119078 (E_RNA) where: Base-Base interactions energy: -395.216 where: short stacking energy: -155.245 Base-Backbone interact. energy: 1.396 local terms energy: -162.299896 where: bonds (distance) C4'-P energy: -37.963 bonds (distance) P-C4' energy: -14.734 flat angles C4'-P-C4' energy: -36.364 flat angles P-C4'-P energy: -29.658 tors. eta vs tors. theta energy: -43.581 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 448 Temperature: 0.950000 Total energy: -556.651524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.651524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.651524 (E_RNA) where: Base-Base interactions energy: -400.522 where: short stacking energy: -147.133 Base-Backbone interact. energy: 1.406 local terms energy: -157.535391 where: bonds (distance) C4'-P energy: -38.154 bonds (distance) P-C4' energy: -14.970 flat angles C4'-P-C4' energy: -35.221 flat angles P-C4'-P energy: -26.253 tors. eta vs tors. theta energy: -42.937 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 448 Temperature: 1.000000 Total energy: -549.255690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.255690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.255690 (E_RNA) where: Base-Base interactions energy: -391.933 where: short stacking energy: -147.419 Base-Backbone interact. energy: 0.822 local terms energy: -158.144774 where: bonds (distance) C4'-P energy: -38.635 bonds (distance) P-C4' energy: -14.346 flat angles C4'-P-C4' energy: -36.421 flat angles P-C4'-P energy: -27.256 tors. eta vs tors. theta energy: -41.487 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 448 Temperature: 1.050000 Total energy: -550.208144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.208144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.208144 (E_RNA) where: Base-Base interactions energy: -393.009 where: short stacking energy: -146.687 Base-Backbone interact. energy: 1.427 local terms energy: -158.626177 where: bonds (distance) C4'-P energy: -38.510 bonds (distance) P-C4' energy: -14.963 flat angles C4'-P-C4' energy: -34.478 flat angles P-C4'-P energy: -28.138 tors. eta vs tors. theta energy: -42.537 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 448 Temperature: 1.100000 Total energy: -556.629530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.629530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.629530 (E_RNA) where: Base-Base interactions energy: -396.907 where: short stacking energy: -154.593 Base-Backbone interact. energy: 1.452 local terms energy: -161.173639 where: bonds (distance) C4'-P energy: -39.699 bonds (distance) P-C4' energy: -14.970 flat angles C4'-P-C4' energy: -32.985 flat angles P-C4'-P energy: -29.418 tors. eta vs tors. theta energy: -44.103 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 448 Temperature: 1.150000 Total energy: -544.909826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.909826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.909826 (E_RNA) where: Base-Base interactions energy: -391.216 where: short stacking energy: -146.759 Base-Backbone interact. energy: 1.408 local terms energy: -155.101869 where: bonds (distance) C4'-P energy: -39.363 bonds (distance) P-C4' energy: -14.902 flat angles C4'-P-C4' energy: -33.215 flat angles P-C4'-P energy: -27.909 tors. eta vs tors. theta energy: -39.713 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 448 Temperature: 1.200000 Total energy: -547.926129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.926129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.926129 (E_RNA) where: Base-Base interactions energy: -392.034 where: short stacking energy: -149.676 Base-Backbone interact. energy: 0.958 local terms energy: -156.849994 where: bonds (distance) C4'-P energy: -35.450 bonds (distance) P-C4' energy: -14.029 flat angles C4'-P-C4' energy: -34.601 flat angles P-C4'-P energy: -28.870 tors. eta vs tors. theta energy: -43.900 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 448 Temperature: 1.250000 Total energy: -548.407770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.407770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.407770 (E_RNA) where: Base-Base interactions energy: -389.256 where: short stacking energy: -144.601 Base-Backbone interact. energy: 1.429 local terms energy: -160.581152 where: bonds (distance) C4'-P energy: -38.987 bonds (distance) P-C4' energy: -14.923 flat angles C4'-P-C4' energy: -35.318 flat angles P-C4'-P energy: -28.416 tors. eta vs tors. theta energy: -42.937 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 448 Temperature: 1.300000 Total energy: -552.499885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.499885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.499885 (E_RNA) where: Base-Base interactions energy: -394.298 where: short stacking energy: -154.306 Base-Backbone interact. energy: 1.410 local terms energy: -159.612132 where: bonds (distance) C4'-P energy: -39.351 bonds (distance) P-C4' energy: -14.967 flat angles C4'-P-C4' energy: -36.333 flat angles P-C4'-P energy: -25.744 tors. eta vs tors. theta energy: -43.217 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 448 Temperature: 1.350000 Total energy: -544.296296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.296296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.296296 (E_RNA) where: Base-Base interactions energy: -383.351 where: short stacking energy: -143.062 Base-Backbone interact. energy: 0.900 local terms energy: -161.845457 where: bonds (distance) C4'-P energy: -39.645 bonds (distance) P-C4' energy: -14.480 flat angles C4'-P-C4' energy: -35.635 flat angles P-C4'-P energy: -29.064 tors. eta vs tors. theta energy: -43.022 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 449 Temperature: 0.900000 Total energy: -557.095571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.095571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.095571 (E_RNA) where: Base-Base interactions energy: -396.148 where: short stacking energy: -156.820 Base-Backbone interact. energy: 2.218 local terms energy: -163.165607 where: bonds (distance) C4'-P energy: -38.730 bonds (distance) P-C4' energy: -15.389 flat angles C4'-P-C4' energy: -36.770 flat angles P-C4'-P energy: -28.633 tors. eta vs tors. theta energy: -43.644 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 449 Temperature: 0.950000 Total energy: -553.743772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.743772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.743772 (E_RNA) where: Base-Base interactions energy: -397.991 where: short stacking energy: -151.534 Base-Backbone interact. energy: 1.431 local terms energy: -157.183557 where: bonds (distance) C4'-P energy: -36.378 bonds (distance) P-C4' energy: -15.138 flat angles C4'-P-C4' energy: -34.778 flat angles P-C4'-P energy: -28.270 tors. eta vs tors. theta energy: -42.619 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 449 Temperature: 1.000000 Total energy: -556.206267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.206267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.206267 (E_RNA) where: Base-Base interactions energy: -396.511 where: short stacking energy: -147.069 Base-Backbone interact. energy: 1.060 local terms energy: -160.754813 where: bonds (distance) C4'-P energy: -39.777 bonds (distance) P-C4' energy: -14.734 flat angles C4'-P-C4' energy: -34.786 flat angles P-C4'-P energy: -29.619 tors. eta vs tors. theta energy: -41.839 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 449 Temperature: 1.050000 Total energy: -557.333218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.333218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.333218 (E_RNA) where: Base-Base interactions energy: -395.652 where: short stacking energy: -155.631 Base-Backbone interact. energy: 1.440 local terms energy: -163.121187 where: bonds (distance) C4'-P energy: -39.984 bonds (distance) P-C4' energy: -14.948 flat angles C4'-P-C4' energy: -35.205 flat angles P-C4'-P energy: -26.686 tors. eta vs tors. theta energy: -46.298 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 449 Temperature: 1.100000 Total energy: -554.016676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.016676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.016676 (E_RNA) where: Base-Base interactions energy: -392.257 where: short stacking energy: -155.067 Base-Backbone interact. energy: 1.351 local terms energy: -163.110227 where: bonds (distance) C4'-P energy: -39.367 bonds (distance) P-C4' energy: -15.653 flat angles C4'-P-C4' energy: -35.483 flat angles P-C4'-P energy: -29.147 tors. eta vs tors. theta energy: -43.459 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 449 Temperature: 1.150000 Total energy: -546.855040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.855040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.855040 (E_RNA) where: Base-Base interactions energy: -391.559 where: short stacking energy: -153.496 Base-Backbone interact. energy: 1.424 local terms energy: -156.719443 where: bonds (distance) C4'-P energy: -39.103 bonds (distance) P-C4' energy: -15.181 flat angles C4'-P-C4' energy: -32.756 flat angles P-C4'-P energy: -26.925 tors. eta vs tors. theta energy: -42.754 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 449 Temperature: 1.200000 Total energy: -549.323552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.323552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.323552 (E_RNA) where: Base-Base interactions energy: -393.651 where: short stacking energy: -156.417 Base-Backbone interact. energy: 1.440 local terms energy: -157.111912 where: bonds (distance) C4'-P energy: -38.837 bonds (distance) P-C4' energy: -13.423 flat angles C4'-P-C4' energy: -34.332 flat angles P-C4'-P energy: -26.959 tors. eta vs tors. theta energy: -43.559 Dist. restrs. and SS energy: 0.000 (S_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: 449 Temperature: 1.250000 Total energy: -543.111894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.111894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.111894 (E_RNA) where: Base-Base interactions energy: -386.123 where: short stacking energy: -148.574 Base-Backbone interact. energy: 1.451 local terms energy: -158.440518 where: bonds (distance) C4'-P energy: -39.583 bonds (distance) P-C4' energy: -14.350 flat angles C4'-P-C4' energy: -33.817 flat angles P-C4'-P energy: -27.806 tors. eta vs tors. theta energy: -42.886 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 449 Temperature: 1.300000 Total energy: -548.325992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.325992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.325992 (E_RNA) where: Base-Base interactions energy: -394.638 where: short stacking energy: -141.774 Base-Backbone interact. energy: 1.331 local terms energy: -155.019208 where: bonds (distance) C4'-P energy: -39.583 bonds (distance) P-C4' energy: -13.853 flat angles C4'-P-C4' energy: -36.127 flat angles P-C4'-P energy: -24.722 tors. eta vs tors. theta energy: -40.735 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 449 Temperature: 1.350000 Total energy: -541.884080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.884080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.884080 (E_RNA) where: Base-Base interactions energy: -388.810 where: short stacking energy: -145.660 Base-Backbone interact. energy: 1.442 local terms energy: -154.515460 where: bonds (distance) C4'-P energy: -36.977 bonds (distance) P-C4' energy: -15.188 flat angles C4'-P-C4' energy: -36.491 flat angles P-C4'-P energy: -27.066 tors. eta vs tors. theta energy: -38.794 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 450 Temperature: 0.900000 Total energy: -562.556184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.556184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.556184 (E_RNA) where: Base-Base interactions energy: -401.139 where: short stacking energy: -153.665 Base-Backbone interact. energy: 0.929 local terms energy: -162.346230 where: bonds (distance) C4'-P energy: -39.023 bonds (distance) P-C4' energy: -14.451 flat angles C4'-P-C4' energy: -36.496 flat angles P-C4'-P energy: -29.224 tors. eta vs tors. theta energy: -43.152 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 450 Temperature: 0.950000 Total energy: -554.901260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.901260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.901260 (E_RNA) where: Base-Base interactions energy: -397.634 where: short stacking energy: -154.554 Base-Backbone interact. energy: 1.451 local terms energy: -158.717806 where: bonds (distance) C4'-P energy: -38.047 bonds (distance) P-C4' energy: -15.653 flat angles C4'-P-C4' energy: -35.748 flat angles P-C4'-P energy: -27.703 tors. eta vs tors. theta energy: -41.567 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 450 Temperature: 1.000000 Total energy: -555.371863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.371863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.371863 (E_RNA) where: Base-Base interactions energy: -396.099 where: short stacking energy: -155.029 Base-Backbone interact. energy: 1.372 local terms energy: -160.644279 where: bonds (distance) C4'-P energy: -38.676 bonds (distance) P-C4' energy: -15.184 flat angles C4'-P-C4' energy: -34.837 flat angles P-C4'-P energy: -26.444 tors. eta vs tors. theta energy: -45.503 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 450 Temperature: 1.050000 Total energy: -555.978563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.978563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.978563 (E_RNA) where: Base-Base interactions energy: -394.725 where: short stacking energy: -151.969 Base-Backbone interact. energy: 1.391 local terms energy: -162.644274 where: bonds (distance) C4'-P energy: -39.031 bonds (distance) P-C4' energy: -14.350 flat angles C4'-P-C4' energy: -35.015 flat angles P-C4'-P energy: -29.440 tors. eta vs tors. theta energy: -44.808 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 450 Temperature: 1.100000 Total energy: -552.948457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.948457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.948457 (E_RNA) where: Base-Base interactions energy: -392.720 where: short stacking energy: -155.357 Base-Backbone interact. energy: 1.355 local terms energy: -161.583543 where: bonds (distance) C4'-P energy: -39.305 bonds (distance) P-C4' energy: -15.184 flat angles C4'-P-C4' energy: -36.054 flat angles P-C4'-P energy: -26.829 tors. eta vs tors. theta energy: -44.210 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 450 Temperature: 1.150000 Total energy: -550.209994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.209994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.209994 (E_RNA) where: Base-Base interactions energy: -395.094 where: short stacking energy: -148.496 Base-Backbone interact. energy: 1.782 local terms energy: -156.898487 where: bonds (distance) C4'-P energy: -39.173 bonds (distance) P-C4' energy: -13.507 flat angles C4'-P-C4' energy: -34.092 flat angles P-C4'-P energy: -28.975 tors. eta vs tors. theta energy: -41.151 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 450 Temperature: 1.200000 Total energy: -545.309983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.309983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.309983 (E_RNA) where: Base-Base interactions energy: -390.007 where: short stacking energy: -147.375 Base-Backbone interact. energy: 1.457 local terms energy: -156.760634 where: bonds (distance) C4'-P energy: -39.636 bonds (distance) P-C4' energy: -13.402 flat angles C4'-P-C4' energy: -35.730 flat angles P-C4'-P energy: -25.728 tors. eta vs tors. theta energy: -42.265 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. 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: -546.902521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.902521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.902521 (E_RNA) where: Base-Base interactions energy: -389.847 where: short stacking energy: -146.427 Base-Backbone interact. energy: 1.272 local terms energy: -158.328379 where: bonds (distance) C4'-P energy: -39.459 bonds (distance) P-C4' energy: -15.396 flat angles C4'-P-C4' energy: -33.719 flat angles P-C4'-P energy: -26.875 tors. eta vs tors. theta energy: -42.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 450 Temperature: 1.300000 Total energy: -542.744648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.744648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.744648 (E_RNA) where: Base-Base interactions energy: -388.501 where: short stacking energy: -148.130 Base-Backbone interact. energy: 1.433 local terms energy: -155.676369 where: bonds (distance) C4'-P energy: -37.356 bonds (distance) P-C4' energy: -15.156 flat angles C4'-P-C4' energy: -33.581 flat angles P-C4'-P energy: -26.091 tors. eta vs tors. theta energy: -43.492 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 450 Temperature: 1.350000 Total energy: -543.269924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.269924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.269924 (E_RNA) where: Base-Base interactions energy: -390.115 where: short stacking energy: -149.476 Base-Backbone interact. energy: 1.254 local terms energy: -154.409212 where: bonds (distance) C4'-P energy: -37.761 bonds (distance) P-C4' energy: -14.930 flat angles C4'-P-C4' energy: -33.161 flat angles P-C4'-P energy: -25.947 tors. eta vs tors. theta energy: -42.609 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 451 Temperature: 0.900000 Total energy: -560.002032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.002032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.002032 (E_RNA) where: Base-Base interactions energy: -398.235 where: short stacking energy: -153.420 Base-Backbone interact. energy: 0.030 local terms energy: -161.797252 where: bonds (distance) C4'-P energy: -38.506 bonds (distance) P-C4' energy: -15.163 flat angles C4'-P-C4' energy: -35.850 flat angles P-C4'-P energy: -29.458 tors. eta vs tors. theta energy: -42.821 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 451 Temperature: 0.950000 Total energy: -557.590757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.590757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.590757 (E_RNA) where: Base-Base interactions energy: -398.714 where: short stacking energy: -148.286 Base-Backbone interact. energy: 1.447 local terms energy: -160.324329 where: bonds (distance) C4'-P energy: -39.235 bonds (distance) P-C4' energy: -14.737 flat angles C4'-P-C4' energy: -34.780 flat angles P-C4'-P energy: -29.331 tors. eta vs tors. theta energy: -42.240 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 451 Temperature: 1.000000 Total energy: -554.836998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.836998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.836998 (E_RNA) where: Base-Base interactions energy: -392.908 where: short stacking energy: -153.932 Base-Backbone interact. energy: 1.146 local terms energy: -163.075217 where: bonds (distance) C4'-P energy: -38.895 bonds (distance) P-C4' energy: -15.160 flat angles C4'-P-C4' energy: -36.273 flat angles P-C4'-P energy: -29.040 tors. eta vs tors. theta energy: -43.708 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 451 Temperature: 1.050000 Total energy: -554.506116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.506116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.506116 (E_RNA) where: Base-Base interactions energy: -395.156 where: short stacking energy: -147.405 Base-Backbone interact. energy: 1.382 local terms energy: -160.732935 where: bonds (distance) C4'-P energy: -39.760 bonds (distance) P-C4' energy: -14.408 flat angles C4'-P-C4' energy: -35.947 flat angles P-C4'-P energy: -27.247 tors. eta vs tors. theta energy: -43.370 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 451 Temperature: 1.100000 Total energy: -550.898258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.898258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.898258 (E_RNA) where: Base-Base interactions energy: -389.777 where: short stacking energy: -150.585 Base-Backbone interact. energy: 1.335 local terms energy: -162.456346 where: bonds (distance) C4'-P energy: -39.371 bonds (distance) P-C4' energy: -15.184 flat angles C4'-P-C4' energy: -37.080 flat angles P-C4'-P energy: -28.303 tors. eta vs tors. theta energy: -42.518 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 451 Temperature: 1.150000 Total energy: -553.226724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.226724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.226724 (E_RNA) where: Base-Base interactions energy: -394.424 where: short stacking energy: -155.258 Base-Backbone interact. energy: 1.450 local terms energy: -160.251886 where: bonds (distance) C4'-P energy: -35.541 bonds (distance) P-C4' energy: -15.160 flat angles C4'-P-C4' energy: -36.181 flat angles P-C4'-P energy: -28.567 tors. eta vs tors. theta energy: -44.803 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 451 Temperature: 1.200000 Total energy: -544.752677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.752677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.752677 (E_RNA) where: Base-Base interactions energy: -385.805 where: short stacking energy: -152.730 Base-Backbone interact. energy: 1.381 local terms energy: -160.328858 where: bonds (distance) C4'-P energy: -39.297 bonds (distance) P-C4' energy: -13.847 flat angles C4'-P-C4' energy: -35.861 flat angles P-C4'-P energy: -29.585 tors. eta vs tors. theta energy: -41.739 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 451 Temperature: 1.250000 Total energy: -543.072583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.072583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.072583 (E_RNA) where: Base-Base interactions energy: -385.112 where: short stacking energy: -147.695 Base-Backbone interact. energy: 1.275 local terms energy: -159.235837 where: bonds (distance) C4'-P energy: -39.173 bonds (distance) P-C4' energy: -15.396 flat angles C4'-P-C4' energy: -35.541 flat angles P-C4'-P energy: -25.362 tors. eta vs tors. theta energy: -43.765 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 451 Temperature: 1.300000 Total energy: -543.152317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.152317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.152317 (E_RNA) where: Base-Base interactions energy: -387.137 where: short stacking energy: -150.781 Base-Backbone interact. energy: 2.235 local terms energy: -158.250836 where: bonds (distance) C4'-P energy: -39.591 bonds (distance) P-C4' energy: -12.213 flat angles C4'-P-C4' energy: -34.438 flat angles P-C4'-P energy: -28.167 tors. eta vs tors. theta energy: -43.843 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 451 Temperature: 1.350000 Total energy: -541.768402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.768402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.768402 (E_RNA) where: Base-Base interactions energy: -383.990 where: short stacking energy: -149.519 Base-Backbone interact. energy: 1.457 local terms energy: -159.234636 where: bonds (distance) C4'-P energy: -38.800 bonds (distance) P-C4' energy: -14.737 flat angles C4'-P-C4' energy: -34.987 flat angles P-C4'-P energy: -28.079 tors. eta vs tors. theta energy: -42.631 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 452 Temperature: 0.900000 Total energy: -560.102292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.102292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.102292 (E_RNA) where: Base-Base interactions energy: -408.086 where: short stacking energy: -152.184 Base-Backbone interact. energy: 2.524 local terms energy: -154.540760 where: bonds (distance) C4'-P energy: -39.591 bonds (distance) P-C4' energy: -15.657 flat angles C4'-P-C4' energy: -30.554 flat angles P-C4'-P energy: -25.569 tors. eta vs tors. theta energy: -43.170 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 452 Temperature: 0.950000 Total energy: -554.264632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.264632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.264632 (E_RNA) where: Base-Base interactions energy: -391.379 where: short stacking energy: -155.146 Base-Backbone interact. energy: 2.034 local terms energy: -164.919538 where: bonds (distance) C4'-P energy: -38.482 bonds (distance) P-C4' energy: -15.389 flat angles C4'-P-C4' energy: -36.751 flat angles P-C4'-P energy: -27.960 tors. eta vs tors. theta energy: -46.338 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 452 Temperature: 1.000000 Total energy: -556.550960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.550960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.550960 (E_RNA) where: Base-Base interactions energy: -393.932 where: short stacking energy: -155.149 Base-Backbone interact. energy: 1.449 local terms energy: -164.068186 where: bonds (distance) C4'-P energy: -38.845 bonds (distance) P-C4' energy: -15.392 flat angles C4'-P-C4' energy: -36.500 flat angles P-C4'-P energy: -28.725 tors. eta vs tors. theta energy: -44.606 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 452 Temperature: 1.050000 Total energy: -548.044336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.044336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.044336 (E_RNA) where: Base-Base interactions energy: -389.927 where: short stacking energy: -151.267 Base-Backbone interact. energy: 1.396 local terms energy: -159.513462 where: bonds (distance) C4'-P energy: -39.351 bonds (distance) P-C4' energy: -15.414 flat angles C4'-P-C4' energy: -35.455 flat angles P-C4'-P energy: -28.644 tors. eta vs tors. theta energy: -40.649 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 452 Temperature: 1.100000 Total energy: -558.941775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.941775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.941775 (E_RNA) where: Base-Base interactions energy: -401.078 where: short stacking energy: -147.815 Base-Backbone interact. energy: 1.391 local terms energy: -159.254705 where: bonds (distance) C4'-P energy: -38.941 bonds (distance) P-C4' energy: -15.414 flat angles C4'-P-C4' energy: -36.041 flat angles P-C4'-P energy: -28.388 tors. eta vs tors. theta energy: -40.470 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 452 Temperature: 1.150000 Total energy: -547.258118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.258118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.258118 (E_RNA) where: Base-Base interactions energy: -392.001 where: short stacking energy: -149.919 Base-Backbone interact. energy: 1.433 local terms energy: -156.690465 where: bonds (distance) C4'-P energy: -37.762 bonds (distance) P-C4' energy: -15.396 flat angles C4'-P-C4' energy: -35.256 flat angles P-C4'-P energy: -26.913 tors. eta vs tors. theta energy: -41.363 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 452 Temperature: 1.200000 Total energy: -553.919068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.919068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.919068 (E_RNA) where: Base-Base interactions energy: -394.758 where: short stacking energy: -151.109 Base-Backbone interact. energy: 1.453 local terms energy: -160.614449 where: bonds (distance) C4'-P energy: -38.730 bonds (distance) P-C4' energy: -15.392 flat angles C4'-P-C4' energy: -36.746 flat angles P-C4'-P energy: -27.301 tors. eta vs tors. theta energy: -42.446 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 452 Temperature: 1.250000 Total energy: -545.590233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.590233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.590233 (E_RNA) where: Base-Base interactions energy: -391.888 where: short stacking energy: -154.908 Base-Backbone interact. energy: 2.651 local terms energy: -156.353758 where: bonds (distance) C4'-P energy: -37.617 bonds (distance) P-C4' energy: -15.163 flat angles C4'-P-C4' energy: -32.145 flat angles P-C4'-P energy: -27.136 tors. eta vs tors. theta energy: -44.293 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 452 Temperature: 1.300000 Total energy: -544.048498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.048498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.048498 (E_RNA) where: Base-Base interactions energy: -385.867 where: short stacking energy: -148.437 Base-Backbone interact. energy: 1.455 local terms energy: -159.636398 where: bonds (distance) C4'-P energy: -39.628 bonds (distance) P-C4' energy: -15.421 flat angles C4'-P-C4' energy: -35.207 flat angles P-C4'-P energy: -26.925 tors. eta vs tors. theta energy: -42.455 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 452 Temperature: 1.350000 Total energy: -543.370507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.370507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.370507 (E_RNA) where: Base-Base interactions energy: -387.433 where: short stacking energy: -143.613 Base-Backbone interact. energy: 1.364 local terms energy: -157.301204 where: bonds (distance) C4'-P energy: -39.876 bonds (distance) P-C4' energy: -15.392 flat angles C4'-P-C4' energy: -34.427 flat angles P-C4'-P energy: -27.219 tors. eta vs tors. theta energy: -40.386 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 453 Temperature: 0.900000 Total energy: -563.612895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.612895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.612895 (E_RNA) where: Base-Base interactions energy: -407.507 where: short stacking energy: -148.429 Base-Backbone interact. energy: 1.363 local terms energy: -157.469256 where: bonds (distance) C4'-P energy: -38.854 bonds (distance) P-C4' energy: -15.392 flat angles C4'-P-C4' energy: -34.833 flat angles P-C4'-P energy: -26.633 tors. eta vs tors. theta energy: -41.757 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 453 Temperature: 0.950000 Total energy: -549.917224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.917224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.917224 (E_RNA) where: Base-Base interactions energy: -391.096 where: short stacking energy: -154.166 Base-Backbone interact. energy: 1.457 local terms energy: -160.278173 where: bonds (distance) C4'-P energy: -40.108 bonds (distance) P-C4' energy: -14.871 flat angles C4'-P-C4' energy: -35.813 flat angles P-C4'-P energy: -27.233 tors. eta vs tors. theta energy: -42.253 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 453 Temperature: 1.000000 Total energy: -554.214898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.214898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.214898 (E_RNA) where: Base-Base interactions energy: -397.934 where: short stacking energy: -153.201 Base-Backbone interact. energy: 1.413 local terms energy: -157.694020 where: bonds (distance) C4'-P energy: -37.036 bonds (distance) P-C4' energy: -13.151 flat angles C4'-P-C4' energy: -34.637 flat angles P-C4'-P energy: -28.379 tors. eta vs tors. theta energy: -44.492 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 453 Temperature: 1.050000 Total energy: -560.950087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.950087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.950087 (E_RNA) where: Base-Base interactions energy: -402.724 where: short stacking energy: -150.163 Base-Backbone interact. energy: 2.572 local terms energy: -160.798337 where: bonds (distance) C4'-P energy: -39.227 bonds (distance) P-C4' energy: -14.691 flat angles C4'-P-C4' energy: -35.903 flat angles P-C4'-P energy: -29.096 tors. eta vs tors. theta energy: -41.882 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 453 Temperature: 1.100000 Total energy: -547.791066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.791066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.791066 (E_RNA) where: Base-Base interactions energy: -392.247 where: short stacking energy: -149.655 Base-Backbone interact. energy: 1.343 local terms energy: -156.887441 where: bonds (distance) C4'-P energy: -37.326 bonds (distance) P-C4' energy: -14.638 flat angles C4'-P-C4' energy: -35.338 flat angles P-C4'-P energy: -28.811 tors. eta vs tors. theta energy: -40.774 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 453 Temperature: 1.150000 Total energy: -545.338594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.338594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.338594 (E_RNA) where: Base-Base interactions energy: -391.524 where: short stacking energy: -153.000 Base-Backbone interact. energy: 0.569 local terms energy: -154.383769 where: bonds (distance) C4'-P energy: -36.713 bonds (distance) P-C4' energy: -12.549 flat angles C4'-P-C4' energy: -35.304 flat angles P-C4'-P energy: -25.712 tors. eta vs tors. theta energy: -44.106 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 453 Temperature: 1.200000 Total energy: -539.965592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.965592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.965592 (E_RNA) where: Base-Base interactions energy: -386.493 where: short stacking energy: -145.489 Base-Backbone interact. energy: 1.429 local terms energy: -154.901609 where: bonds (distance) C4'-P energy: -39.876 bonds (distance) P-C4' energy: -13.014 flat angles C4'-P-C4' energy: -35.507 flat angles P-C4'-P energy: -29.223 tors. eta vs tors. theta energy: -37.281 Dist. restrs. and SS energy: 0.000 (S_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: 453 Temperature: 1.250000 Total energy: -553.078265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.078265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.078265 (E_RNA) where: Base-Base interactions energy: -391.991 where: short stacking energy: -153.147 Base-Backbone interact. energy: 1.456 local terms energy: -162.543377 where: bonds (distance) C4'-P energy: -38.995 bonds (distance) P-C4' energy: -15.424 flat angles C4'-P-C4' energy: -36.155 flat angles P-C4'-P energy: -27.801 tors. eta vs tors. theta energy: -44.168 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 453 Temperature: 1.300000 Total energy: -543.603330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.603330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.603330 (E_RNA) where: Base-Base interactions energy: -388.802 where: short stacking energy: -146.800 Base-Backbone interact. energy: 1.442 local terms energy: -156.243077 where: bonds (distance) C4'-P energy: -38.995 bonds (distance) P-C4' energy: -15.417 flat angles C4'-P-C4' energy: -35.814 flat angles P-C4'-P energy: -24.865 tors. eta vs tors. theta energy: -41.152 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 453 Temperature: 1.350000 Total energy: -540.711237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.711237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.711237 (E_RNA) where: Base-Base interactions energy: -387.696 where: short stacking energy: -145.584 Base-Backbone interact. energy: 1.432 local terms energy: -154.447531 where: bonds (distance) C4'-P energy: -38.516 bonds (distance) P-C4' energy: -14.448 flat angles C4'-P-C4' energy: -33.928 flat angles P-C4'-P energy: -27.401 tors. eta vs tors. theta energy: -40.155 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 454 Temperature: 0.900000 Total energy: -556.339554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.339554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.339554 (E_RNA) where: Base-Base interactions energy: -395.503 where: short stacking energy: -154.949 Base-Backbone interact. energy: 1.457 local terms energy: -162.294098 where: bonds (distance) C4'-P energy: -37.815 bonds (distance) P-C4' energy: -15.392 flat angles C4'-P-C4' energy: -34.953 flat angles P-C4'-P energy: -29.328 tors. eta vs tors. theta energy: -44.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 454 Temperature: 0.950000 Total energy: -563.104071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.104071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.104071 (E_RNA) where: Base-Base interactions energy: -404.408 where: short stacking energy: -145.191 Base-Backbone interact. energy: 1.371 local terms energy: -160.066857 where: bonds (distance) C4'-P energy: -39.041 bonds (distance) P-C4' energy: -15.396 flat angles C4'-P-C4' energy: -35.463 flat angles P-C4'-P energy: -27.944 tors. eta vs tors. theta energy: -42.224 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 454 Temperature: 1.000000 Total energy: -556.714842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.714842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.714842 (E_RNA) where: Base-Base interactions energy: -392.368 where: short stacking energy: -156.189 Base-Backbone interact. energy: 1.101 local terms energy: -165.448449 where: bonds (distance) C4'-P energy: -39.868 bonds (distance) P-C4' energy: -15.160 flat angles C4'-P-C4' energy: -35.694 flat angles P-C4'-P energy: -29.313 tors. eta vs tors. theta energy: -45.414 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 454 Temperature: 1.050000 Total energy: -555.271378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.271378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.271378 (E_RNA) where: Base-Base interactions energy: -398.926 where: short stacking energy: -153.410 Base-Backbone interact. energy: 1.445 local terms energy: -157.790485 where: bonds (distance) C4'-P energy: -37.289 bonds (distance) P-C4' energy: -14.610 flat angles C4'-P-C4' energy: -36.094 flat angles P-C4'-P energy: -26.720 tors. eta vs tors. theta energy: -43.078 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 454 Temperature: 1.100000 Total energy: -546.270579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.270579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.270579 (E_RNA) where: Base-Base interactions energy: -387.665 where: short stacking energy: -147.106 Base-Backbone interact. energy: 1.362 local terms energy: -159.967688 where: bonds (distance) C4'-P energy: -40.108 bonds (distance) P-C4' energy: -13.663 flat angles C4'-P-C4' energy: -34.015 flat angles P-C4'-P energy: -29.261 tors. eta vs tors. theta energy: -42.921 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 454 Temperature: 1.150000 Total energy: -547.535444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.535444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.535444 (E_RNA) where: Base-Base interactions energy: -388.039 where: short stacking energy: -153.139 Base-Backbone interact. energy: 1.295 local terms energy: -160.791230 where: bonds (distance) C4'-P energy: -38.684 bonds (distance) P-C4' energy: -14.963 flat angles C4'-P-C4' energy: -35.004 flat angles P-C4'-P energy: -28.300 tors. eta vs tors. theta energy: -43.840 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 454 Temperature: 1.200000 Total energy: -551.918928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.918928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.918928 (E_RNA) where: Base-Base interactions energy: -392.914 where: short stacking energy: -153.399 Base-Backbone interact. energy: 1.221 local terms energy: -160.226124 where: bonds (distance) C4'-P energy: -37.604 bonds (distance) P-C4' energy: -14.899 flat angles C4'-P-C4' energy: -35.260 flat angles P-C4'-P energy: -28.230 tors. eta vs tors. theta energy: -44.233 Dist. restrs. and SS energy: 0.000 (S_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: 454 Temperature: 1.250000 Total energy: -541.243585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.243585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.243585 (E_RNA) where: Base-Base interactions energy: -386.924 where: short stacking energy: -145.205 Base-Backbone interact. energy: 1.287 local terms energy: -155.607309 where: bonds (distance) C4'-P energy: -39.661 bonds (distance) P-C4' energy: -14.448 flat angles C4'-P-C4' energy: -34.490 flat angles P-C4'-P energy: -28.651 tors. eta vs tors. theta energy: -38.357 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 454 Temperature: 1.300000 Total energy: -537.548676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.548676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.548676 (E_RNA) where: Base-Base interactions energy: -382.980 where: short stacking energy: -146.496 Base-Backbone interact. energy: 1.362 local terms energy: -155.930728 where: bonds (distance) C4'-P energy: -39.876 bonds (distance) P-C4' energy: -14.501 flat angles C4'-P-C4' energy: -35.468 flat angles P-C4'-P energy: -27.332 tors. eta vs tors. theta energy: -38.753 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 454 Temperature: 1.350000 Total energy: -541.223393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.223393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.223393 (E_RNA) where: Base-Base interactions energy: -388.067 where: short stacking energy: -142.485 Base-Backbone interact. energy: 1.025 local terms energy: -154.181191 where: bonds (distance) C4'-P energy: -37.977 bonds (distance) P-C4' energy: -10.694 flat angles C4'-P-C4' energy: -34.403 flat angles P-C4'-P energy: -28.629 tors. eta vs tors. theta energy: -42.478 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 455 Temperature: 0.900000 Total energy: -556.194056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.194056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.194056 (E_RNA) where: Base-Base interactions energy: -395.477 where: short stacking energy: -149.897 Base-Backbone interact. energy: 1.020 local terms energy: -161.737510 where: bonds (distance) C4'-P energy: -39.529 bonds (distance) P-C4' energy: -14.902 flat angles C4'-P-C4' energy: -35.745 flat angles P-C4'-P energy: -28.343 tors. eta vs tors. theta energy: -43.219 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 455 Temperature: 0.950000 Total energy: -565.030013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.030013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.030013 (E_RNA) where: Base-Base interactions energy: -404.672 where: short stacking energy: -149.080 Base-Backbone interact. energy: 1.273 local terms energy: -161.630628 where: bonds (distance) C4'-P energy: -39.475 bonds (distance) P-C4' energy: -15.156 flat angles C4'-P-C4' energy: -35.307 flat angles P-C4'-P energy: -28.734 tors. eta vs tors. theta energy: -42.959 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 455 Temperature: 1.000000 Total energy: -554.096394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.096394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.096394 (E_RNA) where: Base-Base interactions energy: -390.393 where: short stacking energy: -153.669 Base-Backbone interact. energy: 1.448 local terms energy: -165.150435 where: bonds (distance) C4'-P energy: -39.992 bonds (distance) P-C4' energy: -15.156 flat angles C4'-P-C4' energy: -36.260 flat angles P-C4'-P energy: -28.209 tors. eta vs tors. theta energy: -45.533 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 455 Temperature: 1.050000 Total energy: -546.953262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.953262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.953262 (E_RNA) where: Base-Base interactions energy: -389.851 where: short stacking energy: -148.879 Base-Backbone interact. energy: 1.424 local terms energy: -158.526458 where: bonds (distance) C4'-P energy: -39.483 bonds (distance) P-C4' energy: -14.734 flat angles C4'-P-C4' energy: -35.287 flat angles P-C4'-P energy: -28.870 tors. eta vs tors. theta energy: -40.152 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 455 Temperature: 1.100000 Total energy: -557.510508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.510508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.510508 (E_RNA) where: Base-Base interactions energy: -396.286 where: short stacking energy: -153.309 Base-Backbone interact. energy: -0.521 local terms energy: -160.703450 where: bonds (distance) C4'-P energy: -39.413 bonds (distance) P-C4' energy: -15.396 flat angles C4'-P-C4' energy: -32.881 flat angles P-C4'-P energy: -29.572 tors. eta vs tors. theta energy: -43.441 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 455 Temperature: 1.150000 Total energy: -542.601184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.601184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.601184 (E_RNA) where: Base-Base interactions energy: -387.046 where: short stacking energy: -144.221 Base-Backbone interact. energy: 1.262 local terms energy: -156.817338 where: bonds (distance) C4'-P energy: -38.987 bonds (distance) P-C4' energy: -15.156 flat angles C4'-P-C4' energy: -34.868 flat angles P-C4'-P energy: -26.877 tors. eta vs tors. theta energy: -40.929 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 455 Temperature: 1.200000 Total energy: -542.708132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.708132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.708132 (E_RNA) where: Base-Base interactions energy: -386.681 where: short stacking energy: -142.649 Base-Backbone interact. energy: 1.975 local terms energy: -158.002156 where: bonds (distance) C4'-P energy: -38.436 bonds (distance) P-C4' energy: -14.970 flat angles C4'-P-C4' energy: -35.667 flat angles P-C4'-P energy: -27.235 tors. eta vs tors. theta energy: -41.695 Dist. restrs. and SS energy: 0.000 (S_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: 455 Temperature: 1.250000 Total energy: -552.240093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.240093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.240093 (E_RNA) where: Base-Base interactions energy: -392.118 where: short stacking energy: -155.633 Base-Backbone interact. energy: 1.446 local terms energy: -161.568449 where: bonds (distance) C4'-P energy: -39.413 bonds (distance) P-C4' energy: -14.173 flat angles C4'-P-C4' energy: -35.640 flat angles P-C4'-P energy: -27.367 tors. eta vs tors. theta energy: -44.976 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 455 Temperature: 1.300000 Total energy: -543.283501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.283501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.283501 (E_RNA) where: Base-Base interactions energy: -388.496 where: short stacking energy: -150.319 Base-Backbone interact. energy: 1.428 local terms energy: -156.214838 where: bonds (distance) C4'-P energy: -38.659 bonds (distance) P-C4' energy: -15.421 flat angles C4'-P-C4' energy: -35.094 flat angles P-C4'-P energy: -24.995 tors. eta vs tors. theta energy: -42.046 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 455 Temperature: 1.350000 Total energy: -540.787734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.787734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.787734 (E_RNA) where: Base-Base interactions energy: -382.089 where: short stacking energy: -140.916 Base-Backbone interact. energy: 1.426 local terms energy: -160.125250 where: bonds (distance) C4'-P energy: -39.306 bonds (distance) P-C4' energy: -15.653 flat angles C4'-P-C4' energy: -34.596 flat angles P-C4'-P energy: -28.418 tors. eta vs tors. theta energy: -42.152 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 456 Temperature: 0.900000 Total energy: -566.968577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.968577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.968577 (E_RNA) where: Base-Base interactions energy: -407.037 where: short stacking energy: -151.017 Base-Backbone interact. energy: 1.068 local terms energy: -160.999731 where: bonds (distance) C4'-P energy: -39.031 bonds (distance) P-C4' energy: -15.160 flat angles C4'-P-C4' energy: -35.976 flat angles P-C4'-P energy: -28.390 tors. eta vs tors. theta energy: -42.442 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 456 Temperature: 0.950000 Total energy: -553.909358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.909358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.909358 (E_RNA) where: Base-Base interactions energy: -392.109 where: short stacking energy: -156.185 Base-Backbone interact. energy: 0.780 local terms energy: -162.579991 where: bonds (distance) C4'-P energy: -39.023 bonds (distance) P-C4' energy: -14.666 flat angles C4'-P-C4' energy: -36.288 flat angles P-C4'-P energy: -26.545 tors. eta vs tors. theta energy: -46.058 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 456 Temperature: 1.000000 Total energy: -554.391199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.391199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.391199 (E_RNA) where: Base-Base interactions energy: -400.656 where: short stacking energy: -155.775 Base-Backbone interact. energy: 0.136 local terms energy: -153.871368 where: bonds (distance) C4'-P energy: -35.025 bonds (distance) P-C4' energy: -14.054 flat angles C4'-P-C4' energy: -33.014 flat angles P-C4'-P energy: -28.336 tors. eta vs tors. theta energy: -43.443 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 456 Temperature: 1.050000 Total energy: -555.078101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.078101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.078101 (E_RNA) where: Base-Base interactions energy: -397.771 where: short stacking energy: -152.046 Base-Backbone interact. energy: 0.836 local terms energy: -158.143430 where: bonds (distance) C4'-P energy: -36.419 bonds (distance) P-C4' energy: -14.730 flat angles C4'-P-C4' energy: -35.866 flat angles P-C4'-P energy: -27.136 tors. eta vs tors. theta energy: -43.992 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 456 Temperature: 1.100000 Total energy: -543.652131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.652131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.652131 (E_RNA) where: Base-Base interactions energy: -387.973 where: short stacking energy: -148.768 Base-Backbone interact. energy: 2.511 local terms energy: -158.190543 where: bonds (distance) C4'-P energy: -38.444 bonds (distance) P-C4' energy: -15.657 flat angles C4'-P-C4' energy: -34.868 flat angles P-C4'-P energy: -29.180 tors. eta vs tors. theta energy: -40.041 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 456 Temperature: 1.150000 Total energy: -552.024454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.024454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.024454 (E_RNA) where: Base-Base interactions energy: -392.985 where: short stacking energy: -149.601 Base-Backbone interact. energy: 1.443 local terms energy: -160.482564 where: bonds (distance) C4'-P energy: -38.527 bonds (distance) P-C4' energy: -15.396 flat angles C4'-P-C4' energy: -36.480 flat angles P-C4'-P energy: -28.635 tors. eta vs tors. theta energy: -41.445 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 456 Temperature: 1.200000 Total energy: -552.333478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.333478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.333478 (E_RNA) where: Base-Base interactions energy: -391.885 where: short stacking energy: -153.213 Base-Backbone interact. energy: 1.449 local terms energy: -161.897778 where: bonds (distance) C4'-P energy: -39.405 bonds (distance) P-C4' energy: -13.452 flat angles C4'-P-C4' energy: -36.108 flat angles P-C4'-P energy: -28.841 tors. eta vs tors. theta energy: -44.092 Dist. restrs. and SS energy: 0.000 (S_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: 456 Temperature: 1.250000 Total energy: -536.774718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.774718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.774718 (E_RNA) where: Base-Base interactions energy: -382.574 where: short stacking energy: -142.855 Base-Backbone interact. energy: 1.350 local terms energy: -155.550298 where: bonds (distance) C4'-P energy: -37.992 bonds (distance) P-C4' energy: -15.181 flat angles C4'-P-C4' energy: -35.456 flat angles P-C4'-P energy: -26.695 tors. eta vs tors. theta energy: -40.226 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 456 Temperature: 1.300000 Total energy: -540.460641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.460641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.460641 (E_RNA) where: Base-Base interactions energy: -389.207 where: short stacking energy: -144.551 Base-Backbone interact. energy: 1.702 local terms energy: -152.956053 where: bonds (distance) C4'-P energy: -38.622 bonds (distance) P-C4' energy: -14.114 flat angles C4'-P-C4' energy: -33.397 flat angles P-C4'-P energy: -25.421 tors. eta vs tors. theta energy: -41.403 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 456 Temperature: 1.350000 Total energy: -542.404770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.404770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.404770 (E_RNA) where: Base-Base interactions energy: -391.764 where: short stacking energy: -149.055 Base-Backbone interact. energy: 1.534 local terms energy: -152.174670 where: bonds (distance) C4'-P energy: -37.861 bonds (distance) P-C4' energy: -15.392 flat angles C4'-P-C4' energy: -33.771 flat angles P-C4'-P energy: -26.296 tors. eta vs tors. theta energy: -38.854 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 457 Temperature: 0.900000 Total energy: -564.456630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.456630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.456630 (E_RNA) where: Base-Base interactions energy: -406.463 where: short stacking energy: -150.428 Base-Backbone interact. energy: 1.424 local terms energy: -159.417991 where: bonds (distance) C4'-P energy: -39.003 bonds (distance) P-C4' energy: -15.417 flat angles C4'-P-C4' energy: -36.215 flat angles P-C4'-P energy: -26.283 tors. eta vs tors. theta energy: -42.499 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 457 Temperature: 0.950000 Total energy: -554.151142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.151142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.151142 (E_RNA) where: Base-Base interactions energy: -390.790 where: short stacking energy: -151.808 Base-Backbone interact. energy: 1.442 local terms energy: -164.803399 where: bonds (distance) C4'-P energy: -38.171 bonds (distance) P-C4' energy: -15.166 flat angles C4'-P-C4' energy: -35.701 flat angles P-C4'-P energy: -29.783 tors. eta vs tors. theta energy: -45.982 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 457 Temperature: 1.000000 Total energy: -553.072083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.072083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.072083 (E_RNA) where: Base-Base interactions energy: -391.322 where: short stacking energy: -154.081 Base-Backbone interact. energy: 1.444 local terms energy: -163.193798 where: bonds (distance) C4'-P energy: -38.408 bonds (distance) P-C4' energy: -14.730 flat angles C4'-P-C4' energy: -35.540 flat angles P-C4'-P energy: -28.465 tors. eta vs tors. theta energy: -46.050 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 457 Temperature: 1.050000 Total energy: -556.674482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.674482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.674482 (E_RNA) where: Base-Base interactions energy: -396.526 where: short stacking energy: -151.580 Base-Backbone interact. energy: 1.454 local terms energy: -161.602883 where: bonds (distance) C4'-P energy: -38.605 bonds (distance) P-C4' energy: -14.967 flat angles C4'-P-C4' energy: -36.482 flat angles P-C4'-P energy: -28.280 tors. eta vs tors. theta energy: -43.270 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 457 Temperature: 1.100000 Total energy: -551.323351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.323351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.323351 (E_RNA) where: Base-Base interactions energy: -393.385 where: short stacking energy: -152.640 Base-Backbone interact. energy: 1.742 local terms energy: -159.680449 where: bonds (distance) C4'-P energy: -38.764 bonds (distance) P-C4' energy: -14.476 flat angles C4'-P-C4' energy: -34.475 flat angles P-C4'-P energy: -29.100 tors. eta vs tors. theta energy: -42.866 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 457 Temperature: 1.150000 Total energy: -556.222788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.222788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.222788 (E_RNA) where: Base-Base interactions energy: -395.272 where: short stacking energy: -153.382 Base-Backbone interact. energy: 1.432 local terms energy: -162.382971 where: bonds (distance) C4'-P energy: -38.747 bonds (distance) P-C4' energy: -13.430 flat angles C4'-P-C4' energy: -34.927 flat angles P-C4'-P energy: -28.560 tors. eta vs tors. theta energy: -46.718 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 457 Temperature: 1.200000 Total energy: -548.649687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.649687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.649687 (E_RNA) where: Base-Base interactions energy: -389.859 where: short stacking energy: -152.327 Base-Backbone interact. energy: 1.448 local terms energy: -160.238585 where: bonds (distance) C4'-P energy: -39.661 bonds (distance) P-C4' energy: -12.719 flat angles C4'-P-C4' energy: -35.266 flat angles P-C4'-P energy: -28.027 tors. eta vs tors. theta energy: -44.566 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 457 Temperature: 1.250000 Total energy: -543.310149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.310149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.310149 (E_RNA) where: Base-Base interactions energy: -385.768 where: short stacking energy: -148.940 Base-Backbone interact. energy: 1.385 local terms energy: -158.927318 where: bonds (distance) C4'-P energy: -39.235 bonds (distance) P-C4' energy: -15.421 flat angles C4'-P-C4' energy: -36.163 flat angles P-C4'-P energy: -27.733 tors. eta vs tors. theta energy: -40.375 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 457 Temperature: 1.300000 Total energy: -544.452079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.452079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.452079 (E_RNA) where: Base-Base interactions energy: -387.686 where: short stacking energy: -145.075 Base-Backbone interact. energy: 1.433 local terms energy: -158.199122 where: bonds (distance) C4'-P energy: -37.923 bonds (distance) P-C4' energy: -14.092 flat angles C4'-P-C4' energy: -36.395 flat angles P-C4'-P energy: -27.523 tors. eta vs tors. theta energy: -42.266 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 457 Temperature: 1.350000 Total energy: -542.162104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.162104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.162104 (E_RNA) where: Base-Base interactions energy: -388.835 where: short stacking energy: -144.228 Base-Backbone interact. energy: 1.448 local terms energy: -154.775793 where: bonds (distance) C4'-P energy: -39.760 bonds (distance) P-C4' energy: -15.421 flat angles C4'-P-C4' energy: -32.644 flat angles P-C4'-P energy: -24.620 tors. eta vs tors. theta energy: -42.331 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 458 Temperature: 0.900000 Total energy: -556.155606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.155606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.155606 (E_RNA) where: Base-Base interactions energy: -397.025 where: short stacking energy: -147.608 Base-Backbone interact. energy: 1.457 local terms energy: -160.588009 where: bonds (distance) C4'-P energy: -39.131 bonds (distance) P-C4' energy: -15.417 flat angles C4'-P-C4' energy: -36.306 flat angles P-C4'-P energy: -27.430 tors. eta vs tors. theta energy: -42.304 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 458 Temperature: 0.950000 Total energy: -562.868676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.868676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.868676 (E_RNA) where: Base-Base interactions energy: -402.176 where: short stacking energy: -149.295 Base-Backbone interact. energy: 1.445 local terms energy: -162.137399 where: bonds (distance) C4'-P energy: -39.583 bonds (distance) P-C4' energy: -15.163 flat angles C4'-P-C4' energy: -35.233 flat angles P-C4'-P energy: -28.882 tors. eta vs tors. theta energy: -43.277 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 458 Temperature: 1.000000 Total energy: -552.286147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.286147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.286147 (E_RNA) where: Base-Base interactions energy: -395.559 where: short stacking energy: -141.016 Base-Backbone interact. energy: 1.437 local terms energy: -158.164392 where: bonds (distance) C4'-P energy: -39.628 bonds (distance) P-C4' energy: -15.657 flat angles C4'-P-C4' energy: -35.223 flat angles P-C4'-P energy: -28.927 tors. eta vs tors. theta energy: -38.729 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 458 Temperature: 1.050000 Total energy: -553.276135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.276135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.276135 (E_RNA) where: Base-Base interactions energy: -393.903 where: short stacking energy: -150.987 Base-Backbone interact. energy: 1.451 local terms energy: -160.823965 where: bonds (distance) C4'-P energy: -39.289 bonds (distance) P-C4' energy: -13.814 flat angles C4'-P-C4' energy: -36.058 flat angles P-C4'-P energy: -28.573 tors. eta vs tors. theta energy: -43.090 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 458 Temperature: 1.100000 Total energy: -556.530680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.530680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.530680 (E_RNA) where: Base-Base interactions energy: -396.006 where: short stacking energy: -153.579 Base-Backbone interact. energy: 1.410 local terms energy: -161.934929 where: bonds (distance) C4'-P energy: -38.702 bonds (distance) P-C4' energy: -15.650 flat angles C4'-P-C4' energy: -36.202 flat angles P-C4'-P energy: -29.115 tors. eta vs tors. theta energy: -42.266 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 458 Temperature: 1.150000 Total energy: -547.016116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.016116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.016116 (E_RNA) where: Base-Base interactions energy: -394.522 where: short stacking energy: -139.879 Base-Backbone interact. energy: 0.932 local terms energy: -153.426298 where: bonds (distance) C4'-P energy: -37.343 bonds (distance) P-C4' energy: -15.184 flat angles C4'-P-C4' energy: -35.227 flat angles P-C4'-P energy: -26.381 tors. eta vs tors. theta energy: -39.291 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 458 Temperature: 1.200000 Total energy: -546.212268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.212268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.212268 (E_RNA) where: Base-Base interactions energy: -388.601 where: short stacking energy: -150.957 Base-Backbone interact. energy: 0.687 local terms energy: -158.298008 where: bonds (distance) C4'-P energy: -37.016 bonds (distance) P-C4' energy: -14.498 flat angles C4'-P-C4' energy: -35.922 flat angles P-C4'-P energy: -27.152 tors. eta vs tors. theta energy: -43.711 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 458 Temperature: 1.250000 Total energy: -541.169908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.169908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.169908 (E_RNA) where: Base-Base interactions energy: -384.572 where: short stacking energy: -143.344 Base-Backbone interact. energy: 1.411 local terms energy: -158.009263 where: bonds (distance) C4'-P energy: -39.359 bonds (distance) P-C4' energy: -15.156 flat angles C4'-P-C4' energy: -35.498 flat angles P-C4'-P energy: -27.314 tors. eta vs tors. theta energy: -40.682 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 458 Temperature: 1.300000 Total energy: -540.309606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.309606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.309606 (E_RNA) where: Base-Base interactions energy: -387.492 where: short stacking energy: -140.027 Base-Backbone interact. energy: 1.351 local terms energy: -154.167643 where: bonds (distance) C4'-P energy: -37.876 bonds (distance) P-C4' energy: -12.454 flat angles C4'-P-C4' energy: -35.299 flat angles P-C4'-P energy: -28.091 tors. eta vs tors. theta energy: -40.447 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 458 Temperature: 1.350000 Total energy: -546.213830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.213830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.213830 (E_RNA) where: Base-Base interactions energy: -391.772 where: short stacking energy: -148.724 Base-Backbone interact. energy: 1.430 local terms energy: -155.871427 where: bonds (distance) C4'-P energy: -37.574 bonds (distance) P-C4' energy: -14.089 flat angles C4'-P-C4' energy: -33.749 flat angles P-C4'-P energy: -27.574 tors. eta vs tors. theta energy: -42.884 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 459 Temperature: 0.900000 Total energy: -557.081680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.081680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.081680 (E_RNA) where: Base-Base interactions energy: -400.189 where: short stacking energy: -155.035 Base-Backbone interact. energy: 2.163 local terms energy: -159.056276 where: bonds (distance) C4'-P energy: -38.871 bonds (distance) P-C4' energy: -13.138 flat angles C4'-P-C4' energy: -35.489 flat angles P-C4'-P energy: -28.755 tors. eta vs tors. theta energy: -42.803 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 459 Temperature: 0.950000 Total energy: -564.747283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.747283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.747283 (E_RNA) where: Base-Base interactions energy: -402.632 where: short stacking energy: -148.005 Base-Backbone interact. energy: 1.399 local terms energy: -163.514693 where: bonds (distance) C4'-P energy: -40.100 bonds (distance) P-C4' energy: -15.427 flat angles C4'-P-C4' energy: -35.509 flat angles P-C4'-P energy: -28.829 tors. eta vs tors. theta energy: -43.649 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 459 Temperature: 1.000000 Total energy: -555.081337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.081337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.081337 (E_RNA) where: Base-Base interactions energy: -401.726 where: short stacking energy: -143.485 Base-Backbone interact. energy: 1.643 local terms energy: -154.998395 where: bonds (distance) C4'-P energy: -39.173 bonds (distance) P-C4' energy: -15.138 flat angles C4'-P-C4' energy: -34.708 flat angles P-C4'-P energy: -26.875 tors. eta vs tors. theta energy: -39.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 459 Temperature: 1.050000 Total energy: -551.011967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.011967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.011967 (E_RNA) where: Base-Base interactions energy: -395.574 where: short stacking energy: -152.100 Base-Backbone interact. energy: 1.125 local terms energy: -156.562789 where: bonds (distance) C4'-P energy: -37.178 bonds (distance) P-C4' energy: -15.417 flat angles C4'-P-C4' energy: -32.591 flat angles P-C4'-P energy: -28.084 tors. eta vs tors. theta energy: -43.293 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 459 Temperature: 1.100000 Total energy: -552.984072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.984072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.984072 (E_RNA) where: Base-Base interactions energy: -392.885 where: short stacking energy: -152.028 Base-Backbone interact. energy: 1.317 local terms energy: -161.416050 where: bonds (distance) C4'-P energy: -38.775 bonds (distance) P-C4' energy: -15.414 flat angles C4'-P-C4' energy: -36.044 flat angles P-C4'-P energy: -26.361 tors. eta vs tors. theta energy: -44.822 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 459 Temperature: 1.150000 Total energy: -544.165860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.165860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.165860 (E_RNA) where: Base-Base interactions energy: -388.287 where: short stacking energy: -143.404 Base-Backbone interact. energy: 1.433 local terms energy: -157.312508 where: bonds (distance) C4'-P energy: -38.333 bonds (distance) P-C4' energy: -15.414 flat angles C4'-P-C4' energy: -36.557 flat angles P-C4'-P energy: -27.394 tors. eta vs tors. theta energy: -39.615 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 459 Temperature: 1.200000 Total energy: -548.057195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.057195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.057195 (E_RNA) where: Base-Base interactions energy: -391.771 where: short stacking energy: -140.700 Base-Backbone interact. energy: 1.294 local terms energy: -157.581007 where: bonds (distance) C4'-P energy: -39.876 bonds (distance) P-C4' energy: -13.395 flat angles C4'-P-C4' energy: -35.974 flat angles P-C4'-P energy: -27.026 tors. eta vs tors. theta energy: -41.309 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 459 Temperature: 1.250000 Total energy: -544.031568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.031568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.031568 (E_RNA) where: Base-Base interactions energy: -385.821 where: short stacking energy: -148.846 Base-Backbone interact. energy: 1.576 local terms energy: -159.786787 where: bonds (distance) C4'-P energy: -38.605 bonds (distance) P-C4' energy: -15.160 flat angles C4'-P-C4' energy: -34.801 flat angles P-C4'-P energy: -30.020 tors. eta vs tors. theta energy: -41.201 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 459 Temperature: 1.300000 Total energy: -546.515925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.515925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.515925 (E_RNA) where: Base-Base interactions energy: -389.376 where: short stacking energy: -148.760 Base-Backbone interact. energy: 1.166 local terms energy: -158.305327 where: bonds (distance) C4'-P energy: -39.583 bonds (distance) P-C4' energy: -14.902 flat angles C4'-P-C4' energy: -32.812 flat angles P-C4'-P energy: -27.733 tors. eta vs tors. theta energy: -43.275 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 459 Temperature: 1.350000 Total energy: -535.354025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.354025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.354025 (E_RNA) where: Base-Base interactions energy: -379.845 where: short stacking energy: -145.702 Base-Backbone interact. energy: 1.276 local terms energy: -156.784655 where: bonds (distance) C4'-P energy: -38.809 bonds (distance) P-C4' energy: -15.414 flat angles C4'-P-C4' energy: -34.429 flat angles P-C4'-P energy: -28.300 tors. eta vs tors. theta energy: -39.832 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 460 Temperature: 0.900000 Total energy: -553.367562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.367562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.367562 (E_RNA) where: Base-Base interactions energy: -392.942 where: short stacking energy: -151.067 Base-Backbone interact. energy: 1.404 local terms energy: -161.829225 where: bonds (distance) C4'-P energy: -39.529 bonds (distance) P-C4' energy: -15.650 flat angles C4'-P-C4' energy: -34.522 flat angles P-C4'-P energy: -28.274 tors. eta vs tors. theta energy: -43.855 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 460 Temperature: 0.950000 Total energy: -563.006604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.006604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.006604 (E_RNA) where: Base-Base interactions energy: -403.057 where: short stacking energy: -154.359 Base-Backbone interact. energy: 1.451 local terms energy: -161.400032 where: bonds (distance) C4'-P energy: -39.343 bonds (distance) P-C4' energy: -14.737 flat angles C4'-P-C4' energy: -35.229 flat angles P-C4'-P energy: -29.357 tors. eta vs tors. theta energy: -42.735 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 460 Temperature: 1.000000 Total energy: -548.625790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.625790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.625790 (E_RNA) where: Base-Base interactions energy: -391.125 where: short stacking energy: -152.091 Base-Backbone interact. energy: 1.375 local terms energy: -158.875821 where: bonds (distance) C4'-P energy: -37.885 bonds (distance) P-C4' energy: -14.498 flat angles C4'-P-C4' energy: -35.726 flat angles P-C4'-P energy: -29.477 tors. eta vs tors. theta energy: -41.290 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 460 Temperature: 1.050000 Total energy: -551.402210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.402210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.402210 (E_RNA) where: Base-Base interactions energy: -391.228 where: short stacking energy: -153.239 Base-Backbone interact. energy: 1.277 local terms energy: -161.451469 where: bonds (distance) C4'-P energy: -39.459 bonds (distance) P-C4' energy: -15.160 flat angles C4'-P-C4' energy: -36.470 flat angles P-C4'-P energy: -27.458 tors. eta vs tors. theta energy: -42.905 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 460 Temperature: 1.100000 Total energy: -555.792129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.792129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.792129 (E_RNA) where: Base-Base interactions energy: -394.363 where: short stacking energy: -153.901 Base-Backbone interact. energy: 0.368 local terms energy: -161.797073 where: bonds (distance) C4'-P energy: -38.614 bonds (distance) P-C4' energy: -13.306 flat angles C4'-P-C4' energy: -36.390 flat angles P-C4'-P energy: -29.833 tors. eta vs tors. theta energy: -43.654 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 460 Temperature: 1.150000 Total energy: -553.533668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.533668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.533668 (E_RNA) where: Base-Base interactions energy: -392.022 where: short stacking energy: -152.969 Base-Backbone interact. energy: 0.881 local terms energy: -162.392624 where: bonds (distance) C4'-P energy: -39.492 bonds (distance) P-C4' energy: -12.750 flat angles C4'-P-C4' energy: -36.082 flat angles P-C4'-P energy: -28.426 tors. eta vs tors. theta energy: -45.643 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 460 Temperature: 1.200000 Total energy: -547.702976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.702976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.702976 (E_RNA) where: Base-Base interactions energy: -389.850 where: short stacking energy: -151.650 Base-Backbone interact. energy: 1.457 local terms energy: -159.310198 where: bonds (distance) C4'-P energy: -39.475 bonds (distance) P-C4' energy: -15.160 flat angles C4'-P-C4' energy: -33.572 flat angles P-C4'-P energy: -26.919 tors. eta vs tors. theta energy: -44.185 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 460 Temperature: 1.250000 Total energy: -537.494955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.494955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.494955 (E_RNA) where: Base-Base interactions energy: -382.197 where: short stacking energy: -142.542 Base-Backbone interact. energy: 1.446 local terms energy: -156.743702 where: bonds (distance) C4'-P energy: -38.845 bonds (distance) P-C4' energy: -13.399 flat angles C4'-P-C4' energy: -35.044 flat angles P-C4'-P energy: -27.291 tors. eta vs tors. theta energy: -42.164 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 460 Temperature: 1.300000 Total energy: -543.425677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.425677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.425677 (E_RNA) where: Base-Base interactions energy: -388.084 where: short stacking energy: -148.444 Base-Backbone interact. energy: 1.369 local terms energy: -156.710885 where: bonds (distance) C4'-P energy: -37.868 bonds (distance) P-C4' energy: -15.138 flat angles C4'-P-C4' energy: -36.075 flat angles P-C4'-P energy: -26.498 tors. eta vs tors. theta energy: -41.132 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 460 Temperature: 1.350000 Total energy: -544.423600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.423600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.423600 (E_RNA) where: Base-Base interactions energy: -386.218 where: short stacking energy: -146.425 Base-Backbone interact. energy: 1.388 local terms energy: -159.594007 where: bonds (distance) C4'-P energy: -37.248 bonds (distance) P-C4' energy: -15.417 flat angles C4'-P-C4' energy: -34.738 flat angles P-C4'-P energy: -28.373 tors. eta vs tors. theta energy: -43.818 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 461 Temperature: 0.900000 Total energy: -556.940843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.940843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.940843 (E_RNA) where: Base-Base interactions energy: -397.814 where: short stacking energy: -149.277 Base-Backbone interact. energy: 1.254 local terms energy: -160.380651 where: bonds (distance) C4'-P energy: -39.699 bonds (distance) P-C4' energy: -14.734 flat angles C4'-P-C4' energy: -34.820 flat angles P-C4'-P energy: -29.477 tors. eta vs tors. theta energy: -41.651 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 461 Temperature: 0.950000 Total energy: -557.383284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.383284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.383284 (E_RNA) where: Base-Base interactions energy: -395.169 where: short stacking energy: -154.349 Base-Backbone interact. energy: 1.278 local terms energy: -163.492384 where: bonds (distance) C4'-P energy: -38.775 bonds (distance) P-C4' energy: -15.421 flat angles C4'-P-C4' energy: -36.847 flat angles P-C4'-P energy: -28.788 tors. eta vs tors. theta energy: -43.661 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 461 Temperature: 1.000000 Total energy: -549.023712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.023712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.023712 (E_RNA) where: Base-Base interactions energy: -392.994 where: short stacking energy: -146.808 Base-Backbone interact. energy: 1.448 local terms energy: -157.477574 where: bonds (distance) C4'-P energy: -38.907 bonds (distance) P-C4' energy: -14.923 flat angles C4'-P-C4' energy: -35.790 flat angles P-C4'-P energy: -27.834 tors. eta vs tors. theta energy: -40.023 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 461 Temperature: 1.050000 Total energy: -552.741746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.741746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.741746 (E_RNA) where: Base-Base interactions energy: -393.386 where: short stacking energy: -154.957 Base-Backbone interact. energy: 0.930 local terms energy: -160.286410 where: bonds (distance) C4'-P energy: -37.239 bonds (distance) P-C4' energy: -14.243 flat angles C4'-P-C4' energy: -35.465 flat angles P-C4'-P energy: -29.491 tors. eta vs tors. theta energy: -43.848 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 461 Temperature: 1.100000 Total energy: -547.400103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.400103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.400103 (E_RNA) where: Base-Base interactions energy: -390.861 where: short stacking energy: -143.487 Base-Backbone interact. energy: 1.108 local terms energy: -157.646235 where: bonds (distance) C4'-P energy: -38.341 bonds (distance) P-C4' energy: -14.970 flat angles C4'-P-C4' energy: -35.976 flat angles P-C4'-P energy: -27.983 tors. eta vs tors. theta energy: -40.375 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 461 Temperature: 1.150000 Total energy: -544.190043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.190043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.190043 (E_RNA) where: Base-Base interactions energy: -388.051 where: short stacking energy: -143.838 Base-Backbone interact. energy: 1.451 local terms energy: -157.590112 where: bonds (distance) C4'-P energy: -39.760 bonds (distance) P-C4' energy: -15.650 flat angles C4'-P-C4' energy: -36.253 flat angles P-C4'-P energy: -23.001 tors. eta vs tors. theta energy: -42.926 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 461 Temperature: 1.200000 Total energy: -547.080302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.080302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.080302 (E_RNA) where: Base-Base interactions energy: -388.466 where: short stacking energy: -151.210 Base-Backbone interact. energy: 0.090 local terms energy: -158.703991 where: bonds (distance) C4'-P energy: -36.900 bonds (distance) P-C4' energy: -15.653 flat angles C4'-P-C4' energy: -35.192 flat angles P-C4'-P energy: -27.448 tors. eta vs tors. theta energy: -43.510 Dist. restrs. and SS energy: 0.000 (S_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: 461 Temperature: 1.250000 Total energy: -544.510692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.510692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.510692 (E_RNA) where: Base-Base interactions energy: -391.187 where: short stacking energy: -147.555 Base-Backbone interact. energy: 1.448 local terms energy: -154.771877 where: bonds (distance) C4'-P energy: -39.173 bonds (distance) P-C4' energy: -14.730 flat angles C4'-P-C4' energy: -35.730 flat angles P-C4'-P energy: -25.297 tors. eta vs tors. theta energy: -39.841 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 461 Temperature: 1.300000 Total energy: -544.251032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.251032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.251032 (E_RNA) where: Base-Base interactions energy: -389.594 where: short stacking energy: -150.602 Base-Backbone interact. energy: 1.458 local terms energy: -156.114131 where: bonds (distance) C4'-P energy: -38.783 bonds (distance) P-C4' energy: -15.160 flat angles C4'-P-C4' energy: -32.400 flat angles P-C4'-P energy: -25.417 tors. eta vs tors. theta energy: -44.354 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 461 Temperature: 1.350000 Total energy: -538.579267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.579267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.579267 (E_RNA) where: Base-Base interactions energy: -381.426 where: short stacking energy: -148.504 Base-Backbone interact. energy: 1.385 local terms energy: -158.538410 where: bonds (distance) C4'-P energy: -38.817 bonds (distance) P-C4' energy: -15.417 flat angles C4'-P-C4' energy: -35.007 flat angles P-C4'-P energy: -28.545 tors. eta vs tors. theta energy: -40.752 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 462 Temperature: 0.900000 Total energy: -556.480633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.480633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.480633 (E_RNA) where: Base-Base interactions energy: -397.785 where: short stacking energy: -152.841 Base-Backbone interact. energy: 1.454 local terms energy: -160.149331 where: bonds (distance) C4'-P energy: -39.139 bonds (distance) P-C4' energy: -15.653 flat angles C4'-P-C4' energy: -35.615 flat angles P-C4'-P energy: -27.255 tors. eta vs tors. theta energy: -42.487 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 462 Temperature: 0.950000 Total energy: -559.904621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.904621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.904621 (E_RNA) where: Base-Base interactions energy: -402.112 where: short stacking energy: -153.756 Base-Backbone interact. energy: 1.450 local terms energy: -159.242702 where: bonds (distance) C4'-P energy: -38.614 bonds (distance) P-C4' energy: -15.653 flat angles C4'-P-C4' energy: -35.247 flat angles P-C4'-P energy: -28.190 tors. eta vs tors. theta energy: -41.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 462 Temperature: 1.000000 Total energy: -558.583744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.583744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.583744 (E_RNA) where: Base-Base interactions energy: -398.508 where: short stacking energy: -154.852 Base-Backbone interact. energy: 0.892 local terms energy: -160.967689 where: bonds (distance) C4'-P energy: -39.131 bonds (distance) P-C4' energy: -14.878 flat angles C4'-P-C4' energy: -34.829 flat angles P-C4'-P energy: -29.137 tors. eta vs tors. theta energy: -42.993 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 462 Temperature: 1.050000 Total energy: -546.197800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.197800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.197800 (E_RNA) where: Base-Base interactions energy: -391.145 where: short stacking energy: -146.377 Base-Backbone interact. energy: 1.396 local terms energy: -156.448089 where: bonds (distance) C4'-P energy: -38.809 bonds (distance) P-C4' energy: -15.414 flat angles C4'-P-C4' energy: -34.268 flat angles P-C4'-P energy: -25.873 tors. eta vs tors. theta energy: -42.084 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 462 Temperature: 1.100000 Total energy: -549.861261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.861261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.861261 (E_RNA) where: Base-Base interactions energy: -393.890 where: short stacking energy: -148.307 Base-Backbone interact. energy: 0.250 local terms energy: -156.221104 where: bonds (distance) C4'-P energy: -36.665 bonds (distance) P-C4' energy: -14.868 flat angles C4'-P-C4' energy: -35.658 flat angles P-C4'-P energy: -26.155 tors. eta vs tors. theta energy: -42.876 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 462 Temperature: 1.150000 Total energy: -541.390979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.390979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.390979 (E_RNA) where: Base-Base interactions energy: -386.176 where: short stacking energy: -142.595 Base-Backbone interact. energy: 1.451 local terms energy: -156.666247 where: bonds (distance) C4'-P energy: -39.147 bonds (distance) P-C4' energy: -13.951 flat angles C4'-P-C4' energy: -34.918 flat angles P-C4'-P energy: -28.565 tors. eta vs tors. theta energy: -40.085 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 462 Temperature: 1.200000 Total energy: -547.077130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.077130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.077130 (E_RNA) where: Base-Base interactions energy: -391.520 where: short stacking energy: -145.844 Base-Backbone interact. energy: 1.340 local terms energy: -156.896773 where: bonds (distance) C4'-P energy: -37.836 bonds (distance) P-C4' energy: -15.424 flat angles C4'-P-C4' energy: -36.317 flat angles P-C4'-P energy: -25.483 tors. eta vs tors. theta energy: -41.836 Dist. restrs. and SS energy: 0.000 (S_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: -543.160115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.160115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.160115 (E_RNA) where: Base-Base interactions energy: -389.629 where: short stacking energy: -143.658 Base-Backbone interact. energy: 1.393 local terms energy: -154.923933 where: bonds (distance) C4'-P energy: -39.040 bonds (distance) P-C4' energy: -15.135 flat angles C4'-P-C4' energy: -32.512 flat angles P-C4'-P energy: -28.664 tors. eta vs tors. theta energy: -39.574 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 462 Temperature: 1.300000 Total energy: -552.454329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.454329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.454329 (E_RNA) where: Base-Base interactions energy: -395.027 where: short stacking energy: -148.786 Base-Backbone interact. energy: 1.258 local terms energy: -158.685029 where: bonds (distance) C4'-P energy: -38.925 bonds (distance) P-C4' energy: -15.657 flat angles C4'-P-C4' energy: -35.062 flat angles P-C4'-P energy: -26.673 tors. eta vs tors. theta energy: -42.369 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 462 Temperature: 1.350000 Total energy: -539.782192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.782192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.782192 (E_RNA) where: Base-Base interactions energy: -387.324 where: short stacking energy: -144.062 Base-Backbone interact. energy: 3.012 local terms energy: -155.469873 where: bonds (distance) C4'-P energy: -36.474 bonds (distance) P-C4' energy: -15.424 flat angles C4'-P-C4' energy: -35.070 flat angles P-C4'-P energy: -28.743 tors. eta vs tors. theta energy: -39.758 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 463 Temperature: 0.900000 Total energy: -564.905269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.905269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.905269 (E_RNA) where: Base-Base interactions energy: -403.439 where: short stacking energy: -148.774 Base-Backbone interact. energy: 0.210 local terms energy: -161.675615 where: bonds (distance) C4'-P energy: -39.868 bonds (distance) P-C4' energy: -15.135 flat angles C4'-P-C4' energy: -36.279 flat angles P-C4'-P energy: -28.363 tors. eta vs tors. theta energy: -42.031 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 463 Temperature: 0.950000 Total energy: -559.504065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.504065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.504065 (E_RNA) where: Base-Base interactions energy: -401.211 where: short stacking energy: -155.414 Base-Backbone interact. energy: 1.144 local terms energy: -159.437713 where: bonds (distance) C4'-P energy: -39.031 bonds (distance) P-C4' energy: -14.346 flat angles C4'-P-C4' energy: -34.800 flat angles P-C4'-P energy: -28.650 tors. eta vs tors. theta energy: -42.610 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 463 Temperature: 1.000000 Total energy: -555.033442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.033442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.033442 (E_RNA) where: Base-Base interactions energy: -395.995 where: short stacking energy: -154.795 Base-Backbone interact. energy: 0.277 local terms energy: -159.315236 where: bonds (distance) C4'-P energy: -37.364 bonds (distance) P-C4' energy: -14.283 flat angles C4'-P-C4' energy: -34.938 flat angles P-C4'-P energy: -29.141 tors. eta vs tors. theta energy: -43.589 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 463 Temperature: 1.050000 Total energy: -562.573897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.573897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.573897 (E_RNA) where: Base-Base interactions energy: -405.191 where: short stacking energy: -150.199 Base-Backbone interact. energy: 1.357 local terms energy: -158.740338 where: bonds (distance) C4'-P energy: -38.730 bonds (distance) P-C4' energy: -15.414 flat angles C4'-P-C4' energy: -35.219 flat angles P-C4'-P energy: -27.560 tors. eta vs tors. theta energy: -41.818 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 463 Temperature: 1.100000 Total energy: -554.264505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.264505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.264505 (E_RNA) where: Base-Base interactions energy: -390.881 where: short stacking energy: -154.251 Base-Backbone interact. energy: 1.436 local terms energy: -164.819666 where: bonds (distance) C4'-P energy: -39.397 bonds (distance) P-C4' energy: -14.047 flat angles C4'-P-C4' energy: -36.608 flat angles P-C4'-P energy: -28.623 tors. eta vs tors. theta energy: -46.145 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 463 Temperature: 1.150000 Total energy: -549.362863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.362863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.362863 (E_RNA) where: Base-Base interactions energy: -390.527 where: short stacking energy: -151.126 Base-Backbone interact. energy: 1.452 local terms energy: -160.287897 where: bonds (distance) C4'-P energy: -39.467 bonds (distance) P-C4' energy: -15.188 flat angles C4'-P-C4' energy: -34.815 flat angles P-C4'-P energy: -27.958 tors. eta vs tors. theta energy: -42.861 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 463 Temperature: 1.200000 Total energy: -556.559811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.559811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.559811 (E_RNA) where: Base-Base interactions energy: -395.673 where: short stacking energy: -152.995 Base-Backbone interact. energy: 0.926 local terms energy: -161.812458 where: bonds (distance) C4'-P energy: -37.031 bonds (distance) P-C4' energy: -14.955 flat angles C4'-P-C4' energy: -36.199 flat angles P-C4'-P energy: -30.001 tors. eta vs tors. theta energy: -43.626 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 463 Temperature: 1.250000 Total energy: -536.357825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.357825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.357825 (E_RNA) where: Base-Base interactions energy: -386.373 where: short stacking energy: -141.329 Base-Backbone interact. energy: 1.354 local terms energy: -151.339016 where: bonds (distance) C4'-P energy: -36.705 bonds (distance) P-C4' energy: -15.163 flat angles C4'-P-C4' energy: -35.075 flat angles P-C4'-P energy: -24.849 tors. eta vs tors. theta energy: -39.547 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 463 Temperature: 1.300000 Total energy: -531.712211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.712211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.712211 (E_RNA) where: Base-Base interactions energy: -377.883 where: short stacking energy: -144.961 Base-Backbone interact. energy: 1.284 local terms energy: -155.113129 where: bonds (distance) C4'-P energy: -36.862 bonds (distance) P-C4' energy: -14.734 flat angles C4'-P-C4' energy: -35.055 flat angles P-C4'-P energy: -28.275 tors. eta vs tors. theta energy: -40.187 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 463 Temperature: 1.350000 Total energy: -548.634350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.634350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.634350 (E_RNA) where: Base-Base interactions energy: -395.383 where: short stacking energy: -145.196 Base-Backbone interact. energy: 1.384 local terms energy: -154.635370 where: bonds (distance) C4'-P energy: -37.861 bonds (distance) P-C4' energy: -14.737 flat angles C4'-P-C4' energy: -34.761 flat angles P-C4'-P energy: -27.053 tors. eta vs tors. theta energy: -40.223 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 464 Temperature: 0.900000 Total energy: -557.296470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.296470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.296470 (E_RNA) where: Base-Base interactions energy: -394.941 where: short stacking energy: -151.587 Base-Backbone interact. energy: 1.449 local terms energy: -163.804577 where: bonds (distance) C4'-P energy: -39.111 bonds (distance) P-C4' energy: -15.650 flat angles C4'-P-C4' energy: -35.563 flat angles P-C4'-P energy: -29.099 tors. eta vs tors. theta energy: -44.381 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 464 Temperature: 0.950000 Total energy: -569.573334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.573334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.573334 (E_RNA) where: Base-Base interactions energy: -412.928 where: short stacking energy: -152.415 Base-Backbone interact. energy: 3.234 local terms energy: -159.880086 where: bonds (distance) C4'-P energy: -39.181 bonds (distance) P-C4' energy: -15.188 flat angles C4'-P-C4' energy: -34.849 flat angles P-C4'-P energy: -28.503 tors. eta vs tors. theta energy: -42.158 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 464 Temperature: 1.000000 Total energy: -558.593767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.593767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.593767 (E_RNA) where: Base-Base interactions energy: -401.302 where: short stacking energy: -146.074 Base-Backbone interact. energy: 1.266 local terms energy: -158.556877 where: bonds (distance) C4'-P energy: -39.785 bonds (distance) P-C4' energy: -14.501 flat angles C4'-P-C4' energy: -36.346 flat angles P-C4'-P energy: -25.762 tors. eta vs tors. theta energy: -42.162 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 464 Temperature: 1.050000 Total energy: -553.694215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.694215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.694215 (E_RNA) where: Base-Base interactions energy: -394.693 where: short stacking energy: -149.084 Base-Backbone interact. energy: 1.442 local terms energy: -160.442963 where: bonds (distance) C4'-P energy: -39.066 bonds (distance) P-C4' energy: -13.586 flat angles C4'-P-C4' energy: -33.866 flat angles P-C4'-P energy: -28.026 tors. eta vs tors. theta energy: -45.900 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 464 Temperature: 1.100000 Total energy: -555.955954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.955954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.955954 (E_RNA) where: Base-Base interactions energy: -393.691 where: short stacking energy: -158.852 Base-Backbone interact. energy: 1.456 local terms energy: -163.720836 where: bonds (distance) C4'-P energy: -39.227 bonds (distance) P-C4' energy: -15.414 flat angles C4'-P-C4' energy: -35.798 flat angles P-C4'-P energy: -28.195 tors. eta vs tors. theta energy: -45.087 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 464 Temperature: 1.150000 Total energy: -554.895620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.895620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.895620 (E_RNA) where: Base-Base interactions energy: -397.912 where: short stacking energy: -152.990 Base-Backbone interact. energy: 1.323 local terms energy: -158.306442 where: bonds (distance) C4'-P energy: -39.136 bonds (distance) P-C4' energy: -13.138 flat angles C4'-P-C4' energy: -35.760 flat angles P-C4'-P energy: -25.976 tors. eta vs tors. theta energy: -44.297 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 464 Temperature: 1.200000 Total energy: -541.589082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.589082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.589082 (E_RNA) where: Base-Base interactions energy: -384.302 where: short stacking energy: -146.491 Base-Backbone interact. energy: 1.580 local terms energy: -158.867301 where: bonds (distance) C4'-P energy: -38.233 bonds (distance) P-C4' energy: -15.653 flat angles C4'-P-C4' energy: -36.505 flat angles P-C4'-P energy: -27.373 tors. eta vs tors. theta energy: -41.103 Dist. restrs. and SS energy: 0.000 (S_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: 464 Temperature: 1.250000 Total energy: -557.538842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.538842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.538842 (E_RNA) where: Base-Base interactions energy: -399.925 where: short stacking energy: -152.954 Base-Backbone interact. energy: 1.451 local terms energy: -159.064529 where: bonds (distance) C4'-P energy: -37.314 bonds (distance) P-C4' energy: -13.172 flat angles C4'-P-C4' energy: -35.794 flat angles P-C4'-P energy: -29.894 tors. eta vs tors. theta energy: -42.889 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 464 Temperature: 1.300000 Total energy: -551.017645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.017645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.017645 (E_RNA) where: Base-Base interactions energy: -390.532 where: short stacking energy: -156.046 Base-Backbone interact. energy: 1.243 local terms energy: -161.728805 where: bonds (distance) C4'-P energy: -39.289 bonds (distance) P-C4' energy: -15.389 flat angles C4'-P-C4' energy: -34.673 flat angles P-C4'-P energy: -28.319 tors. eta vs tors. theta energy: -44.059 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 464 Temperature: 1.350000 Total energy: -549.447722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.447722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.447722 (E_RNA) where: Base-Base interactions energy: -390.976 where: short stacking energy: -147.895 Base-Backbone interact. energy: 1.453 local terms energy: -159.925184 where: bonds (distance) C4'-P energy: -38.916 bonds (distance) P-C4' energy: -14.730 flat angles C4'-P-C4' energy: -35.725 flat angles P-C4'-P energy: -27.039 tors. eta vs tors. theta energy: -43.515 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 465 Temperature: 0.900000 Total energy: -558.485588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.485588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.485588 (E_RNA) where: Base-Base interactions energy: -403.849 where: short stacking energy: -149.540 Base-Backbone interact. energy: 1.320 local terms energy: -155.955930 where: bonds (distance) C4'-P energy: -38.817 bonds (distance) P-C4' energy: -13.930 flat angles C4'-P-C4' energy: -36.073 flat angles P-C4'-P energy: -25.782 tors. eta vs tors. theta energy: -41.353 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 465 Temperature: 0.950000 Total energy: -563.571652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.571652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.571652 (E_RNA) where: Base-Base interactions energy: -405.832 where: short stacking energy: -149.411 Base-Backbone interact. energy: 1.375 local terms energy: -159.114213 where: bonds (distance) C4'-P energy: -38.630 bonds (distance) P-C4' energy: -15.396 flat angles C4'-P-C4' energy: -36.653 flat angles P-C4'-P energy: -27.282 tors. eta vs tors. theta energy: -41.153 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 465 Temperature: 1.000000 Total energy: -556.835598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.835598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.835598 (E_RNA) where: Base-Base interactions energy: -398.716 where: short stacking energy: -148.564 Base-Backbone interact. energy: 0.049 local terms energy: -158.168122 where: bonds (distance) C4'-P energy: -39.227 bonds (distance) P-C4' energy: -13.374 flat angles C4'-P-C4' energy: -35.816 flat angles P-C4'-P energy: -27.082 tors. eta vs tors. theta energy: -42.669 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 465 Temperature: 1.050000 Total energy: -554.596525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.596525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.596525 (E_RNA) where: Base-Base interactions energy: -396.742 where: short stacking energy: -151.767 Base-Backbone interact. energy: 0.887 local terms energy: -158.741891 where: bonds (distance) C4'-P energy: -38.482 bonds (distance) P-C4' energy: -14.458 flat angles C4'-P-C4' energy: -35.424 flat angles P-C4'-P energy: -28.726 tors. eta vs tors. theta energy: -41.653 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 465 Temperature: 1.100000 Total energy: -552.974451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.974451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.974451 (E_RNA) where: Base-Base interactions energy: -394.364 where: short stacking energy: -155.407 Base-Backbone interact. energy: 1.457 local terms energy: -160.066936 where: bonds (distance) C4'-P energy: -38.809 bonds (distance) P-C4' energy: -12.712 flat angles C4'-P-C4' energy: -34.142 flat angles P-C4'-P energy: -28.207 tors. eta vs tors. theta energy: -46.198 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 465 Temperature: 1.150000 Total energy: -551.532880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.532880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.532880 (E_RNA) where: Base-Base interactions energy: -391.376 where: short stacking energy: -155.837 Base-Backbone interact. energy: 1.446 local terms energy: -161.602571 where: bonds (distance) C4'-P energy: -38.730 bonds (distance) P-C4' energy: -14.114 flat angles C4'-P-C4' energy: -34.491 flat angles P-C4'-P energy: -28.692 tors. eta vs tors. theta energy: -45.577 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 465 Temperature: 1.200000 Total energy: -549.590937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.590937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.590937 (E_RNA) where: Base-Base interactions energy: -397.113 where: short stacking energy: -152.917 Base-Backbone interact. energy: 1.456 local terms energy: -153.934079 where: bonds (distance) C4'-P energy: -37.488 bonds (distance) P-C4' energy: -15.657 flat angles C4'-P-C4' energy: -33.086 flat angles P-C4'-P energy: -24.919 tors. eta vs tors. theta energy: -42.784 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 465 Temperature: 1.250000 Total energy: -548.194046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.194046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.194046 (E_RNA) where: Base-Base interactions energy: -387.367 where: short stacking energy: -147.064 Base-Backbone interact. energy: 1.283 local terms energy: -162.110365 where: bonds (distance) C4'-P energy: -38.278 bonds (distance) P-C4' energy: -15.138 flat angles C4'-P-C4' energy: -35.213 flat angles P-C4'-P energy: -29.542 tors. eta vs tors. theta energy: -43.940 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 465 Temperature: 1.300000 Total energy: -545.817647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.817647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.817647 (E_RNA) where: Base-Base interactions energy: -388.425 where: short stacking energy: -150.037 Base-Backbone interact. energy: 1.350 local terms energy: -158.743053 where: bonds (distance) C4'-P energy: -38.987 bonds (distance) P-C4' energy: -15.392 flat angles C4'-P-C4' energy: -34.929 flat angles P-C4'-P energy: -26.940 tors. eta vs tors. theta energy: -42.495 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 465 Temperature: 1.350000 Total energy: -540.189958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.189958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.189958 (E_RNA) where: Base-Base interactions energy: -385.574 where: short stacking energy: -148.879 Base-Backbone interact. energy: 0.567 local terms energy: -155.182877 where: bonds (distance) C4'-P energy: -38.366 bonds (distance) P-C4' energy: -15.657 flat angles C4'-P-C4' energy: -35.974 flat angles P-C4'-P energy: -27.808 tors. eta vs tors. theta energy: -37.378 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 466 Temperature: 0.900000 Total energy: -559.443621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.443621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.443621 (E_RNA) where: Base-Base interactions energy: -402.418 where: short stacking energy: -150.108 Base-Backbone interact. energy: 1.363 local terms energy: -158.388644 where: bonds (distance) C4'-P energy: -38.816 bonds (distance) P-C4' energy: -14.970 flat angles C4'-P-C4' energy: -35.997 flat angles P-C4'-P energy: -28.401 tors. eta vs tors. theta energy: -40.205 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 466 Temperature: 0.950000 Total energy: -554.302242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.302242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.302242 (E_RNA) where: Base-Base interactions energy: -392.414 where: short stacking energy: -153.396 Base-Backbone interact. energy: 1.154 local terms energy: -163.042486 where: bonds (distance) C4'-P energy: -39.003 bonds (distance) P-C4' energy: -14.473 flat angles C4'-P-C4' energy: -35.374 flat angles P-C4'-P energy: -29.022 tors. eta vs tors. theta energy: -45.170 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 466 Temperature: 1.000000 Total energy: -558.061417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.061417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.061417 (E_RNA) where: Base-Base interactions energy: -397.308 where: short stacking energy: -151.592 Base-Backbone interact. energy: 0.643 local terms energy: -161.396487 where: bonds (distance) C4'-P energy: -38.995 bonds (distance) P-C4' energy: -14.730 flat angles C4'-P-C4' energy: -36.057 flat angles P-C4'-P energy: -28.705 tors. eta vs tors. theta energy: -42.908 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 466 Temperature: 1.050000 Total energy: -556.270661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.270661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.270661 (E_RNA) where: Base-Base interactions energy: -399.063 where: short stacking energy: -153.605 Base-Backbone interact. energy: 1.442 local terms energy: -158.649342 where: bonds (distance) C4'-P energy: -39.885 bonds (distance) P-C4' energy: -12.964 flat angles C4'-P-C4' energy: -35.130 flat angles P-C4'-P energy: -27.258 tors. eta vs tors. theta energy: -43.413 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 466 Temperature: 1.100000 Total energy: -548.268215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.268215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.268215 (E_RNA) where: Base-Base interactions energy: -394.124 where: short stacking energy: -148.631 Base-Backbone interact. energy: 1.414 local terms energy: -155.558160 where: bonds (distance) C4'-P energy: -36.279 bonds (distance) P-C4' energy: -15.650 flat angles C4'-P-C4' energy: -34.728 flat angles P-C4'-P energy: -26.655 tors. eta vs tors. theta energy: -42.247 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 466 Temperature: 1.150000 Total energy: -547.303935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.303935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.303935 (E_RNA) where: Base-Base interactions energy: -388.654 where: short stacking energy: -149.389 Base-Backbone interact. energy: 0.274 local terms energy: -158.923669 where: bonds (distance) C4'-P energy: -38.155 bonds (distance) P-C4' energy: -15.396 flat angles C4'-P-C4' energy: -33.331 flat angles P-C4'-P energy: -28.968 tors. eta vs tors. theta energy: -43.074 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 466 Temperature: 1.200000 Total energy: -556.185857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.185857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.185857 (E_RNA) where: Base-Base interactions energy: -397.431 where: short stacking energy: -143.217 Base-Backbone interact. energy: 1.361 local terms energy: -160.115492 where: bonds (distance) C4'-P energy: -37.935 bonds (distance) P-C4' energy: -14.927 flat angles C4'-P-C4' energy: -36.019 flat angles P-C4'-P energy: -29.551 tors. eta vs tors. theta energy: -41.684 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 466 Temperature: 1.250000 Total energy: -540.937992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.937992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.937992 (E_RNA) where: Base-Base interactions energy: -383.924 where: short stacking energy: -147.652 Base-Backbone interact. energy: 1.428 local terms energy: -158.441646 where: bonds (distance) C4'-P energy: -39.289 bonds (distance) P-C4' energy: -15.163 flat angles C4'-P-C4' energy: -35.885 flat angles P-C4'-P energy: -27.781 tors. eta vs tors. theta energy: -40.324 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 466 Temperature: 1.300000 Total energy: -539.228872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.228872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.228872 (E_RNA) where: Base-Base interactions energy: -390.717 where: short stacking energy: -146.433 Base-Backbone interact. energy: 1.428 local terms energy: -149.940019 where: bonds (distance) C4'-P energy: -39.413 bonds (distance) P-C4' energy: -11.247 flat angles C4'-P-C4' energy: -35.111 flat angles P-C4'-P energy: -26.360 tors. eta vs tors. theta energy: -37.809 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 466 Temperature: 1.350000 Total energy: -541.509502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.509502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.509502 (E_RNA) where: Base-Base interactions energy: -390.997 where: short stacking energy: -141.395 Base-Backbone interact. energy: 0.959 local terms energy: -151.471521 where: bonds (distance) C4'-P energy: -36.183 bonds (distance) P-C4' energy: -14.737 flat angles C4'-P-C4' energy: -35.160 flat angles P-C4'-P energy: -23.180 tors. eta vs tors. theta energy: -42.212 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 467 Temperature: 0.900000 Total energy: -561.462178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.462178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.462178 (E_RNA) where: Base-Base interactions energy: -401.964 where: short stacking energy: -150.488 Base-Backbone interact. energy: 1.372 local terms energy: -160.869759 where: bonds (distance) C4'-P energy: -39.359 bonds (distance) P-C4' energy: -14.240 flat angles C4'-P-C4' energy: -36.021 flat angles P-C4'-P energy: -29.101 tors. eta vs tors. theta energy: -42.148 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 467 Temperature: 0.950000 Total energy: -560.085792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.085792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.085792 (E_RNA) where: Base-Base interactions energy: -400.716 where: short stacking energy: -154.923 Base-Backbone interact. energy: 0.540 local terms energy: -159.910320 where: bonds (distance) C4'-P energy: -39.297 bonds (distance) P-C4' energy: -13.367 flat angles C4'-P-C4' energy: -35.881 flat angles P-C4'-P energy: -28.767 tors. eta vs tors. theta energy: -42.598 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 467 Temperature: 1.000000 Total energy: -555.692009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.692009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.692009 (E_RNA) where: Base-Base interactions energy: -395.040 where: short stacking energy: -156.631 Base-Backbone interact. energy: 1.456 local terms energy: -162.108296 where: bonds (distance) C4'-P energy: -38.278 bonds (distance) P-C4' energy: -14.144 flat angles C4'-P-C4' energy: -36.548 flat angles P-C4'-P energy: -28.231 tors. eta vs tors. theta energy: -44.907 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 467 Temperature: 1.050000 Total energy: -549.170982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.170982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.170982 (E_RNA) where: Base-Base interactions energy: -395.046 where: short stacking energy: -144.264 Base-Backbone interact. energy: 1.453 local terms energy: -155.578473 where: bonds (distance) C4'-P energy: -39.591 bonds (distance) P-C4' energy: -15.389 flat angles C4'-P-C4' energy: -33.483 flat angles P-C4'-P energy: -25.997 tors. eta vs tors. theta energy: -41.119 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 467 Temperature: 1.100000 Total energy: -555.437044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.437044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.437044 (E_RNA) where: Base-Base interactions energy: -395.406 where: short stacking energy: -148.834 Base-Backbone interact. energy: 1.106 local terms energy: -161.136597 where: bonds (distance) C4'-P energy: -39.876 bonds (distance) P-C4' energy: -15.396 flat angles C4'-P-C4' energy: -35.668 flat angles P-C4'-P energy: -28.304 tors. eta vs tors. theta energy: -41.893 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 467 Temperature: 1.150000 Total energy: -545.813359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.813359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.813359 (E_RNA) where: Base-Base interactions energy: -388.316 where: short stacking energy: -150.738 Base-Backbone interact. energy: 1.066 local terms energy: -158.562490 where: bonds (distance) C4'-P energy: -38.370 bonds (distance) P-C4' energy: -14.967 flat angles C4'-P-C4' energy: -35.531 flat angles P-C4'-P energy: -26.187 tors. eta vs tors. theta energy: -43.508 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 467 Temperature: 1.200000 Total energy: -551.979972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.979972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.979972 (E_RNA) where: Base-Base interactions energy: -389.824 where: short stacking energy: -152.812 Base-Backbone interact. energy: 1.456 local terms energy: -163.612551 where: bonds (distance) C4'-P energy: -38.338 bonds (distance) P-C4' energy: -15.653 flat angles C4'-P-C4' energy: -36.038 flat angles P-C4'-P energy: -28.956 tors. eta vs tors. theta energy: -44.628 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 467 Temperature: 1.250000 Total energy: -545.282929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.282929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.282929 (E_RNA) where: Base-Base interactions energy: -387.599 where: short stacking energy: -152.372 Base-Backbone interact. energy: 1.418 local terms energy: -159.101979 where: bonds (distance) C4'-P energy: -37.193 bonds (distance) P-C4' energy: -15.389 flat angles C4'-P-C4' energy: -35.762 flat angles P-C4'-P energy: -25.919 tors. eta vs tors. theta energy: -44.839 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 467 Temperature: 1.300000 Total energy: -551.203812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.203812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.203812 (E_RNA) where: Base-Base interactions energy: -396.289 where: short stacking energy: -154.820 Base-Backbone interact. energy: 0.390 local terms energy: -155.304807 where: bonds (distance) C4'-P energy: -36.002 bonds (distance) P-C4' energy: -14.283 flat angles C4'-P-C4' energy: -36.045 flat angles P-C4'-P energy: -24.486 tors. eta vs tors. theta energy: -44.489 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 467 Temperature: 1.350000 Total energy: -549.389292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.389292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.389292 (E_RNA) where: Base-Base interactions energy: -388.818 where: short stacking energy: -152.961 Base-Backbone interact. energy: 1.431 local terms energy: -162.002429 where: bonds (distance) C4'-P energy: -38.436 bonds (distance) P-C4' energy: -14.451 flat angles C4'-P-C4' energy: -35.578 flat angles P-C4'-P energy: -29.074 tors. eta vs tors. theta energy: -44.464 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 468 Temperature: 0.900000 Total energy: -558.803814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.803814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.803814 (E_RNA) where: Base-Base interactions energy: -398.223 where: short stacking energy: -157.009 Base-Backbone interact. energy: 2.043 local terms energy: -162.623786 where: bonds (distance) C4'-P energy: -39.459 bonds (distance) P-C4' energy: -15.424 flat angles C4'-P-C4' energy: -36.141 flat angles P-C4'-P energy: -27.171 tors. eta vs tors. theta energy: -44.430 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 468 Temperature: 0.950000 Total energy: -552.437293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.437293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.437293 (E_RNA) where: Base-Base interactions energy: -393.327 where: short stacking energy: -150.901 Base-Backbone interact. energy: 0.788 local terms energy: -159.898768 where: bonds (distance) C4'-P energy: -38.710 bonds (distance) P-C4' energy: -15.188 flat angles C4'-P-C4' energy: -36.251 flat angles P-C4'-P energy: -27.924 tors. eta vs tors. theta energy: -41.826 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 468 Temperature: 1.000000 Total energy: -556.980021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.980021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.980021 (E_RNA) where: Base-Base interactions energy: -401.558 where: short stacking energy: -150.059 Base-Backbone interact. energy: 1.370 local terms energy: -156.792482 where: bonds (distance) C4'-P energy: -39.165 bonds (distance) P-C4' energy: -14.286 flat angles C4'-P-C4' energy: -34.329 flat angles P-C4'-P energy: -27.506 tors. eta vs tors. theta energy: -41.507 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 468 Temperature: 1.050000 Total energy: -553.921083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.921083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.921083 (E_RNA) where: Base-Base interactions energy: -393.871 where: short stacking energy: -152.701 Base-Backbone interact. energy: 1.457 local terms energy: -161.507631 where: bonds (distance) C4'-P energy: -37.773 bonds (distance) P-C4' energy: -15.163 flat angles C4'-P-C4' energy: -34.699 flat angles P-C4'-P energy: -28.678 tors. eta vs tors. theta energy: -45.194 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 468 Temperature: 1.100000 Total energy: -553.772349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.772349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.772349 (E_RNA) where: Base-Base interactions energy: -388.463 where: short stacking energy: -151.672 Base-Backbone interact. energy: 0.866 local terms energy: -166.175346 where: bonds (distance) C4'-P energy: -39.760 bonds (distance) P-C4' energy: -14.635 flat angles C4'-P-C4' energy: -36.892 flat angles P-C4'-P energy: -28.576 tors. eta vs tors. theta energy: -46.312 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 468 Temperature: 1.150000 Total energy: -560.159625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.159625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.159625 (E_RNA) where: Base-Base interactions energy: -404.172 where: short stacking energy: -149.434 Base-Backbone interact. energy: 1.375 local terms energy: -157.362248 where: bonds (distance) C4'-P energy: -37.861 bonds (distance) P-C4' energy: -14.473 flat angles C4'-P-C4' energy: -35.707 flat angles P-C4'-P energy: -27.897 tors. eta vs tors. theta energy: -41.425 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 468 Temperature: 1.200000 Total energy: -545.736461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.736461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.736461 (E_RNA) where: Base-Base interactions energy: -388.017 where: short stacking energy: -144.071 Base-Backbone interact. energy: 0.438 local terms energy: -158.157504 where: bonds (distance) C4'-P energy: -39.893 bonds (distance) P-C4' energy: -15.188 flat angles C4'-P-C4' energy: -35.172 flat angles P-C4'-P energy: -27.411 tors. eta vs tors. theta energy: -40.494 Dist. restrs. and SS energy: 0.000 (S_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: 468 Temperature: 1.250000 Total energy: -544.927108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.927108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.927108 (E_RNA) where: Base-Base interactions energy: -389.336 where: short stacking energy: -144.078 Base-Backbone interact. energy: 1.433 local terms energy: -157.024046 where: bonds (distance) C4'-P energy: -37.417 bonds (distance) P-C4' energy: -14.240 flat angles C4'-P-C4' energy: -33.544 flat angles P-C4'-P energy: -28.202 tors. eta vs tors. theta energy: -43.621 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 468 Temperature: 1.300000 Total energy: -552.830040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.830040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.830040 (E_RNA) where: Base-Base interactions energy: -394.380 where: short stacking energy: -153.981 Base-Backbone interact. energy: 1.455 local terms energy: -159.905418 where: bonds (distance) C4'-P energy: -38.408 bonds (distance) P-C4' energy: -14.973 flat angles C4'-P-C4' energy: -35.362 flat angles P-C4'-P energy: -28.124 tors. eta vs tors. theta energy: -43.037 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 468 Temperature: 1.350000 Total energy: -545.407805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.407805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.407805 (E_RNA) where: Base-Base interactions energy: -391.062 where: short stacking energy: -149.686 Base-Backbone interact. energy: 1.441 local terms energy: -155.786001 where: bonds (distance) C4'-P energy: -34.349 bonds (distance) P-C4' energy: -14.930 flat angles C4'-P-C4' energy: -35.929 flat angles P-C4'-P energy: -27.528 tors. eta vs tors. theta energy: -43.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 469 Temperature: 0.900000 Total energy: -559.027511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.027511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.027511 (E_RNA) where: Base-Base interactions energy: -395.052 where: short stacking energy: -155.130 Base-Backbone interact. energy: 1.440 local terms energy: -165.416216 where: bonds (distance) C4'-P energy: -39.761 bonds (distance) P-C4' energy: -15.156 flat angles C4'-P-C4' energy: -35.532 flat angles P-C4'-P energy: -28.879 tors. eta vs tors. theta energy: -46.088 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 469 Temperature: 0.950000 Total energy: -562.401433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.401433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.401433 (E_RNA) where: Base-Base interactions energy: -405.910 where: short stacking energy: -145.160 Base-Backbone interact. energy: 1.729 local terms energy: -158.220935 where: bonds (distance) C4'-P energy: -38.250 bonds (distance) P-C4' energy: -15.160 flat angles C4'-P-C4' energy: -34.920 flat angles P-C4'-P energy: -27.050 tors. eta vs tors. theta energy: -42.841 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 469 Temperature: 1.000000 Total energy: -553.237180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.237180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.237180 (E_RNA) where: Base-Base interactions energy: -390.269 where: short stacking energy: -155.080 Base-Backbone interact. energy: 1.305 local terms energy: -164.273624 where: bonds (distance) C4'-P energy: -38.411 bonds (distance) P-C4' energy: -15.166 flat angles C4'-P-C4' energy: -36.019 flat angles P-C4'-P energy: -29.252 tors. eta vs tors. theta energy: -45.425 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 469 Temperature: 1.050000 Total energy: -547.957115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.957115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.957115 (E_RNA) where: Base-Base interactions energy: -388.741 where: short stacking energy: -149.843 Base-Backbone interact. energy: 1.369 local terms energy: -160.585966 where: bonds (distance) C4'-P energy: -38.026 bonds (distance) P-C4' energy: -14.902 flat angles C4'-P-C4' energy: -36.696 flat angles P-C4'-P energy: -29.559 tors. eta vs tors. theta energy: -41.402 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 469 Temperature: 1.100000 Total energy: -549.283064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.283064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.283064 (E_RNA) where: Base-Base interactions energy: -389.414 where: short stacking energy: -153.476 Base-Backbone interact. energy: 2.293 local terms energy: -162.162944 where: bonds (distance) C4'-P energy: -39.413 bonds (distance) P-C4' energy: -14.025 flat angles C4'-P-C4' energy: -33.638 flat angles P-C4'-P energy: -28.832 tors. eta vs tors. theta energy: -46.254 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 469 Temperature: 1.150000 Total energy: -546.593172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.593172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.593172 (E_RNA) where: Base-Base interactions energy: -388.683 where: short stacking energy: -144.389 Base-Backbone interact. energy: 2.217 local terms energy: -160.126647 where: bonds (distance) C4'-P energy: -39.467 bonds (distance) P-C4' energy: -14.927 flat angles C4'-P-C4' energy: -34.707 flat angles P-C4'-P energy: -28.196 tors. eta vs tors. theta energy: -42.829 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 469 Temperature: 1.200000 Total energy: -549.353774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.353774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.353774 (E_RNA) where: Base-Base interactions energy: -390.576 where: short stacking energy: -152.720 Base-Backbone interact. energy: 1.454 local terms energy: -160.232335 where: bonds (distance) C4'-P energy: -37.878 bonds (distance) P-C4' energy: -13.828 flat angles C4'-P-C4' energy: -35.692 flat angles P-C4'-P energy: -29.296 tors. eta vs tors. theta energy: -43.540 Dist. restrs. and SS energy: 0.000 (S_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: 469 Temperature: 1.250000 Total energy: -550.141897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.141897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.141897 (E_RNA) where: Base-Base interactions energy: -390.470 where: short stacking energy: -145.178 Base-Backbone interact. energy: 0.848 local terms energy: -160.520488 where: bonds (distance) C4'-P energy: -39.147 bonds (distance) P-C4' energy: -15.392 flat angles C4'-P-C4' energy: -35.896 flat angles P-C4'-P energy: -28.546 tors. eta vs tors. theta energy: -41.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 469 Temperature: 1.300000 Total energy: -547.599493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.599493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.599493 (E_RNA) where: Base-Base interactions energy: -389.402 where: short stacking energy: -145.202 Base-Backbone interact. energy: 1.106 local terms energy: -159.303712 where: bonds (distance) C4'-P energy: -38.225 bonds (distance) P-C4' energy: -14.899 flat angles C4'-P-C4' energy: -35.880 flat angles P-C4'-P energy: -28.126 tors. eta vs tors. theta energy: -42.174 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 469 Temperature: 1.350000 Total energy: -545.018853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.018853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.018853 (E_RNA) where: Base-Base interactions energy: -389.860 where: short stacking energy: -148.445 Base-Backbone interact. energy: 1.929 local terms energy: -157.087895 where: bonds (distance) C4'-P energy: -36.779 bonds (distance) P-C4' energy: -14.473 flat angles C4'-P-C4' energy: -33.884 flat angles P-C4'-P energy: -27.478 tors. eta vs tors. theta energy: -44.473 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 470 Temperature: 0.900000 Total energy: -557.307109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.307109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.307109 (E_RNA) where: Base-Base interactions energy: -393.832 where: short stacking energy: -157.474 Base-Backbone interact. energy: 0.795 local terms energy: -164.270548 where: bonds (distance) C4'-P energy: -39.645 bonds (distance) P-C4' energy: -14.451 flat angles C4'-P-C4' energy: -34.844 flat angles P-C4'-P energy: -28.196 tors. eta vs tors. theta energy: -47.135 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 470 Temperature: 0.950000 Total energy: -555.953446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.953446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.953446 (E_RNA) where: Base-Base interactions energy: -395.349 where: short stacking energy: -153.090 Base-Backbone interact. energy: 1.455 local terms energy: -162.058758 where: bonds (distance) C4'-P energy: -38.411 bonds (distance) P-C4' energy: -14.963 flat angles C4'-P-C4' energy: -35.487 flat angles P-C4'-P energy: -28.348 tors. eta vs tors. theta energy: -44.850 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 470 Temperature: 1.000000 Total energy: -558.220676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.220676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.220676 (E_RNA) where: Base-Base interactions energy: -400.503 where: short stacking energy: -156.342 Base-Backbone interact. energy: 0.152 local terms energy: -157.870151 where: bonds (distance) C4'-P energy: -38.899 bonds (distance) P-C4' energy: -13.648 flat angles C4'-P-C4' energy: -33.647 flat angles P-C4'-P energy: -28.919 tors. eta vs tors. theta energy: -42.756 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 470 Temperature: 1.050000 Total energy: -566.985790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.985790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.985790 (E_RNA) where: Base-Base interactions energy: -414.206 where: short stacking energy: -153.670 Base-Backbone interact. energy: 1.385 local terms energy: -154.164950 where: bonds (distance) C4'-P energy: -37.811 bonds (distance) P-C4' energy: -14.350 flat angles C4'-P-C4' energy: -30.622 flat angles P-C4'-P energy: -29.303 tors. eta vs tors. theta energy: -42.080 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 470 Temperature: 1.100000 Total energy: -562.636047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.636047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.636047 (E_RNA) where: Base-Base interactions energy: -403.407 where: short stacking energy: -147.476 Base-Backbone interact. energy: 1.482 local terms energy: -160.711262 where: bonds (distance) C4'-P energy: -39.868 bonds (distance) P-C4' energy: -15.131 flat angles C4'-P-C4' energy: -35.785 flat angles P-C4'-P energy: -28.666 tors. eta vs tors. theta energy: -41.261 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 470 Temperature: 1.150000 Total energy: -556.427230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.427230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.427230 (E_RNA) where: Base-Base interactions energy: -395.354 where: short stacking energy: -151.926 Base-Backbone interact. energy: 0.148 local terms energy: -161.220810 where: bonds (distance) C4'-P energy: -38.899 bonds (distance) P-C4' energy: -13.405 flat angles C4'-P-C4' energy: -35.848 flat angles P-C4'-P energy: -30.037 tors. eta vs tors. theta energy: -43.031 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 470 Temperature: 1.200000 Total energy: -547.306632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.306632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.306632 (E_RNA) where: Base-Base interactions energy: -389.063 where: short stacking energy: -150.600 Base-Backbone interact. energy: 1.335 local terms energy: -159.578664 where: bonds (distance) C4'-P energy: -39.049 bonds (distance) P-C4' energy: -15.184 flat angles C4'-P-C4' energy: -35.642 flat angles P-C4'-P energy: -28.635 tors. eta vs tors. theta energy: -41.069 Dist. restrs. and SS energy: 0.000 (S_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: 470 Temperature: 1.250000 Total energy: -548.033756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.033756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.033756 (E_RNA) where: Base-Base interactions energy: -389.149 where: short stacking energy: -150.033 Base-Backbone interact. energy: 1.443 local terms energy: -160.327716 where: bonds (distance) C4'-P energy: -39.984 bonds (distance) P-C4' energy: -14.286 flat angles C4'-P-C4' energy: -34.772 flat angles P-C4'-P energy: -28.127 tors. eta vs tors. theta energy: -43.158 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 470 Temperature: 1.300000 Total energy: -546.765861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.765861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.765861 (E_RNA) where: Base-Base interactions energy: -393.671 where: short stacking energy: -150.153 Base-Backbone interact. energy: 1.350 local terms energy: -154.444553 where: bonds (distance) C4'-P energy: -38.552 bonds (distance) P-C4' energy: -14.448 flat angles C4'-P-C4' energy: -35.187 flat angles P-C4'-P energy: -26.839 tors. eta vs tors. theta energy: -39.419 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 470 Temperature: 1.350000 Total energy: -536.022630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.022630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.022630 (E_RNA) where: Base-Base interactions energy: -379.955 where: short stacking energy: -145.289 Base-Backbone interact. energy: 1.454 local terms energy: -157.521364 where: bonds (distance) C4'-P energy: -38.286 bonds (distance) P-C4' energy: -13.722 flat angles C4'-P-C4' energy: -35.126 flat angles P-C4'-P energy: -26.699 tors. eta vs tors. theta energy: -43.688 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 471 Temperature: 0.900000 Total energy: -562.444439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.444439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.444439 (E_RNA) where: Base-Base interactions energy: -402.753 where: short stacking energy: -155.438 Base-Backbone interact. energy: 0.030 local terms energy: -159.720851 where: bonds (distance) C4'-P energy: -37.657 bonds (distance) P-C4' energy: -14.346 flat angles C4'-P-C4' energy: -36.186 flat angles P-C4'-P energy: -28.550 tors. eta vs tors. theta energy: -42.981 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 471 Temperature: 0.950000 Total energy: -560.387565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.387565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.387565 (E_RNA) where: Base-Base interactions energy: -399.598 where: short stacking energy: -155.859 Base-Backbone interact. energy: 0.190 local terms energy: -160.980022 where: bonds (distance) C4'-P energy: -38.279 bonds (distance) P-C4' energy: -14.405 flat angles C4'-P-C4' energy: -36.021 flat angles P-C4'-P energy: -28.933 tors. eta vs tors. theta energy: -43.342 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 471 Temperature: 1.000000 Total energy: -554.086020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.086020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.086020 (E_RNA) where: Base-Base interactions energy: -396.699 where: short stacking energy: -152.471 Base-Backbone interact. energy: 4.256 local terms energy: -161.642916 where: bonds (distance) C4'-P energy: -36.842 bonds (distance) P-C4' energy: -14.899 flat angles C4'-P-C4' energy: -36.957 flat angles P-C4'-P energy: -29.256 tors. eta vs tors. theta energy: -43.689 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 471 Temperature: 1.050000 Total energy: -563.363539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.363539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.363539 (E_RNA) where: Base-Base interactions energy: -407.744 where: short stacking energy: -149.112 Base-Backbone interact. energy: 1.710 local terms energy: -157.329113 where: bonds (distance) C4'-P energy: -38.659 bonds (distance) P-C4' energy: -13.620 flat angles C4'-P-C4' energy: -34.657 flat angles P-C4'-P energy: -29.151 tors. eta vs tors. theta energy: -41.243 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 471 Temperature: 1.100000 Total energy: -552.016283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.016283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.016283 (E_RNA) where: Base-Base interactions energy: -395.112 where: short stacking energy: -153.079 Base-Backbone interact. energy: 1.442 local terms energy: -158.346741 where: bonds (distance) C4'-P energy: -37.152 bonds (distance) P-C4' energy: -14.022 flat angles C4'-P-C4' energy: -34.401 flat angles P-C4'-P energy: -28.201 tors. eta vs tors. theta energy: -44.571 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 471 Temperature: 1.150000 Total energy: -547.317640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.317640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.317640 (E_RNA) where: Base-Base interactions energy: -389.075 where: short stacking energy: -152.867 Base-Backbone interact. energy: 1.308 local terms energy: -159.550611 where: bonds (distance) C4'-P energy: -39.165 bonds (distance) P-C4' energy: -14.114 flat angles C4'-P-C4' energy: -36.439 flat angles P-C4'-P energy: -26.313 tors. eta vs tors. theta energy: -43.521 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 471 Temperature: 1.200000 Total energy: -544.590808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.590808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.590808 (E_RNA) where: Base-Base interactions energy: -388.348 where: short stacking energy: -147.289 Base-Backbone interact. energy: 1.376 local terms energy: -157.619105 where: bonds (distance) C4'-P energy: -38.262 bonds (distance) P-C4' energy: -13.884 flat angles C4'-P-C4' energy: -35.903 flat angles P-C4'-P energy: -27.221 tors. eta vs tors. theta energy: -42.349 Dist. restrs. and SS energy: 0.000 (S_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: -544.131280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.131280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.131280 (E_RNA) where: Base-Base interactions energy: -391.903 where: short stacking energy: -152.503 Base-Backbone interact. energy: 1.454 local terms energy: -153.681806 where: bonds (distance) C4'-P energy: -38.702 bonds (distance) P-C4' energy: -11.412 flat angles C4'-P-C4' energy: -34.595 flat angles P-C4'-P energy: -26.558 tors. eta vs tors. theta energy: -42.415 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 471 Temperature: 1.300000 Total energy: -543.176039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.176039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.176039 (E_RNA) where: Base-Base interactions energy: -387.638 where: short stacking energy: -146.137 Base-Backbone interact. energy: 1.451 local terms energy: -156.988725 where: bonds (distance) C4'-P energy: -38.710 bonds (distance) P-C4' energy: -14.666 flat angles C4'-P-C4' energy: -36.206 flat angles P-C4'-P energy: -27.824 tors. eta vs tors. theta energy: -39.584 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 471 Temperature: 1.350000 Total energy: -538.517007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.517007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.517007 (E_RNA) where: Base-Base interactions energy: -386.605 where: short stacking energy: -149.273 Base-Backbone interact. energy: 1.779 local terms energy: -153.691105 where: bonds (distance) C4'-P energy: -38.428 bonds (distance) P-C4' energy: -10.108 flat angles C4'-P-C4' energy: -35.221 flat angles P-C4'-P energy: -27.642 tors. eta vs tors. theta energy: -42.293 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 472 Temperature: 0.900000 Total energy: -560.490157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.490157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.490157 (E_RNA) where: Base-Base interactions energy: -402.245 where: short stacking energy: -156.178 Base-Backbone interact. energy: 1.453 local terms energy: -159.698983 where: bonds (distance) C4'-P energy: -38.755 bonds (distance) P-C4' energy: -13.433 flat angles C4'-P-C4' energy: -35.707 flat angles P-C4'-P energy: -28.578 tors. eta vs tors. theta energy: -43.225 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 472 Temperature: 0.950000 Total energy: -552.047601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.047601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.047601 (E_RNA) where: Base-Base interactions energy: -391.026 where: short stacking energy: -154.983 Base-Backbone interact. energy: 1.071 local terms energy: -162.092574 where: bonds (distance) C4'-P energy: -39.645 bonds (distance) P-C4' energy: -14.089 flat angles C4'-P-C4' energy: -35.777 flat angles P-C4'-P energy: -27.937 tors. eta vs tors. theta energy: -44.645 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 472 Temperature: 1.000000 Total energy: -561.005943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.005943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.005943 (E_RNA) where: Base-Base interactions energy: -402.900 where: short stacking energy: -155.922 Base-Backbone interact. energy: 0.801 local terms energy: -158.906880 where: bonds (distance) C4'-P energy: -35.541 bonds (distance) P-C4' energy: -15.653 flat angles C4'-P-C4' energy: -36.262 flat angles P-C4'-P energy: -28.088 tors. eta vs tors. theta energy: -43.362 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 472 Temperature: 1.050000 Total energy: -560.732398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.732398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.732398 (E_RNA) where: Base-Base interactions energy: -399.564 where: short stacking energy: -155.026 Base-Backbone interact. energy: 0.003 local terms energy: -161.171267 where: bonds (distance) C4'-P energy: -38.730 bonds (distance) P-C4' energy: -14.190 flat angles C4'-P-C4' energy: -35.847 flat angles P-C4'-P energy: -29.018 tors. eta vs tors. theta energy: -43.387 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 472 Temperature: 1.100000 Total energy: -547.364873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.364873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.364873 (E_RNA) where: Base-Base interactions energy: -389.795 where: short stacking energy: -153.857 Base-Backbone interact. energy: 1.454 local terms energy: -159.023609 where: bonds (distance) C4'-P energy: -39.413 bonds (distance) P-C4' energy: -13.396 flat angles C4'-P-C4' energy: -36.096 flat angles P-C4'-P energy: -26.312 tors. eta vs tors. theta energy: -43.807 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 472 Temperature: 1.150000 Total energy: -564.011864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.011864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.011864 (E_RNA) where: Base-Base interactions energy: -411.121 where: short stacking energy: -149.054 Base-Backbone interact. energy: 1.659 local terms energy: -154.550479 where: bonds (distance) C4'-P energy: -37.769 bonds (distance) P-C4' energy: -14.977 flat angles C4'-P-C4' energy: -34.175 flat angles P-C4'-P energy: -25.989 tors. eta vs tors. theta energy: -41.640 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 472 Temperature: 1.200000 Total energy: -546.785172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.785172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.785172 (E_RNA) where: Base-Base interactions energy: -392.987 where: short stacking energy: -147.940 Base-Backbone interact. energy: 1.451 local terms energy: -155.249348 where: bonds (distance) C4'-P energy: -39.992 bonds (distance) P-C4' energy: -15.138 flat angles C4'-P-C4' energy: -33.448 flat angles P-C4'-P energy: -28.801 tors. eta vs tors. theta energy: -37.871 Dist. restrs. and SS energy: 0.000 (S_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: 472 Temperature: 1.250000 Total energy: -539.215514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.215514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.215514 (E_RNA) where: Base-Base interactions energy: -387.115 where: short stacking energy: -149.235 Base-Backbone interact. energy: 1.449 local terms energy: -153.549207 where: bonds (distance) C4'-P energy: -38.535 bonds (distance) P-C4' energy: -13.645 flat angles C4'-P-C4' energy: -32.234 flat angles P-C4'-P energy: -27.564 tors. eta vs tors. theta energy: -41.572 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 472 Temperature: 1.300000 Total energy: -546.407313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.407313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.407313 (E_RNA) where: Base-Base interactions energy: -388.169 where: short stacking energy: -150.594 Base-Backbone interact. energy: 1.046 local terms energy: -159.283680 where: bonds (distance) C4'-P energy: -39.147 bonds (distance) P-C4' energy: -14.923 flat angles C4'-P-C4' energy: -35.589 flat angles P-C4'-P energy: -27.063 tors. eta vs tors. theta energy: -42.561 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 472 Temperature: 1.350000 Total energy: -545.390805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.390805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.390805 (E_RNA) where: Base-Base interactions energy: -390.309 where: short stacking energy: -152.965 Base-Backbone interact. energy: 1.456 local terms energy: -156.537911 where: bonds (distance) C4'-P energy: -37.876 bonds (distance) P-C4' energy: -15.160 flat angles C4'-P-C4' energy: -34.410 flat angles P-C4'-P energy: -24.807 tors. eta vs tors. theta energy: -44.285 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 473 Temperature: 0.900000 Total energy: -558.580036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.580036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.580036 (E_RNA) where: Base-Base interactions energy: -398.414 where: short stacking energy: -154.956 Base-Backbone interact. energy: 1.421 local terms energy: -161.586809 where: bonds (distance) C4'-P energy: -38.730 bonds (distance) P-C4' energy: -15.396 flat angles C4'-P-C4' energy: -35.008 flat angles P-C4'-P energy: -29.147 tors. eta vs tors. theta energy: -43.305 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 473 Temperature: 0.950000 Total energy: -559.583411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.583411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.583411 (E_RNA) where: Base-Base interactions energy: -401.008 where: short stacking energy: -155.936 Base-Backbone interact. energy: 1.093 local terms energy: -159.668028 where: bonds (distance) C4'-P energy: -37.202 bonds (distance) P-C4' energy: -15.660 flat angles C4'-P-C4' energy: -36.765 flat angles P-C4'-P energy: -27.151 tors. eta vs tors. theta energy: -42.890 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 473 Temperature: 1.000000 Total energy: -550.962146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.962146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.962146 (E_RNA) where: Base-Base interactions energy: -392.508 where: short stacking energy: -149.491 Base-Backbone interact. energy: 1.447 local terms energy: -159.901370 where: bonds (distance) C4'-P energy: -39.281 bonds (distance) P-C4' energy: -14.352 flat angles C4'-P-C4' energy: -35.548 flat angles P-C4'-P energy: -28.258 tors. eta vs tors. theta energy: -42.463 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 473 Temperature: 1.050000 Total energy: -547.184225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.184225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.184225 (E_RNA) where: Base-Base interactions energy: -387.811 where: short stacking energy: -153.417 Base-Backbone interact. energy: 1.457 local terms energy: -160.829404 where: bonds (distance) C4'-P energy: -38.809 bonds (distance) P-C4' energy: -15.392 flat angles C4'-P-C4' energy: -35.617 flat angles P-C4'-P energy: -27.153 tors. eta vs tors. theta energy: -43.858 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 473 Temperature: 1.100000 Total energy: -551.553510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.553510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.553510 (E_RNA) where: Base-Base interactions energy: -392.482 where: short stacking energy: -155.744 Base-Backbone interact. energy: 1.456 local terms energy: -160.528439 where: bonds (distance) C4'-P energy: -39.752 bonds (distance) P-C4' energy: -15.184 flat angles C4'-P-C4' energy: -34.370 flat angles P-C4'-P energy: -27.175 tors. eta vs tors. theta energy: -44.048 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 473 Temperature: 1.150000 Total energy: -550.737636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.737636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.737636 (E_RNA) where: Base-Base interactions energy: -390.491 where: short stacking energy: -151.856 Base-Backbone interact. energy: 1.390 local terms energy: -161.636577 where: bonds (distance) C4'-P energy: -37.628 bonds (distance) P-C4' energy: -15.156 flat angles C4'-P-C4' energy: -34.688 flat angles P-C4'-P energy: -29.650 tors. eta vs tors. theta energy: -44.513 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 473 Temperature: 1.200000 Total energy: -552.111899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.111899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.111899 (E_RNA) where: Base-Base interactions energy: -396.121 where: short stacking energy: -143.026 Base-Backbone interact. energy: 1.231 local terms energy: -157.222452 where: bonds (distance) C4'-P energy: -39.893 bonds (distance) P-C4' energy: -14.927 flat angles C4'-P-C4' energy: -34.041 flat angles P-C4'-P energy: -27.606 tors. eta vs tors. theta energy: -40.755 Dist. restrs. and SS energy: 0.000 (S_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: 473 Temperature: 1.250000 Total energy: -550.001071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.001071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.001071 (E_RNA) where: Base-Base interactions energy: -389.647 where: short stacking energy: -150.038 Base-Backbone interact. energy: 0.991 local terms energy: -161.344850 where: bonds (distance) C4'-P energy: -39.023 bonds (distance) P-C4' energy: -15.163 flat angles C4'-P-C4' energy: -36.275 flat angles P-C4'-P energy: -27.346 tors. eta vs tors. theta energy: -43.537 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 473 Temperature: 1.300000 Total energy: -542.015274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.015274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.015274 (E_RNA) where: Base-Base interactions energy: -388.089 where: short stacking energy: -148.110 Base-Backbone interact. energy: 1.447 local terms energy: -155.373646 where: bonds (distance) C4'-P energy: -38.916 bonds (distance) P-C4' energy: -14.240 flat angles C4'-P-C4' energy: -32.691 flat angles P-C4'-P energy: -29.489 tors. eta vs tors. theta energy: -40.039 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 473 Temperature: 1.350000 Total energy: -545.461850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.461850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.461850 (E_RNA) where: Base-Base interactions energy: -389.037 where: short stacking energy: -148.397 Base-Backbone interact. energy: 1.452 local terms energy: -157.876896 where: bonds (distance) C4'-P energy: -39.247 bonds (distance) P-C4' energy: -14.476 flat angles C4'-P-C4' energy: -34.412 flat angles P-C4'-P energy: -27.219 tors. eta vs tors. theta energy: -42.522 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 474 Temperature: 0.900000 Total energy: -557.986359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.986359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.986359 (E_RNA) where: Base-Base interactions energy: -397.850 where: short stacking energy: -154.297 Base-Backbone interact. energy: 0.883 local terms energy: -161.019463 where: bonds (distance) C4'-P energy: -38.845 bonds (distance) P-C4' energy: -13.427 flat angles C4'-P-C4' energy: -36.287 flat angles P-C4'-P energy: -29.622 tors. eta vs tors. theta energy: -42.838 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 474 Temperature: 0.950000 Total energy: -562.557861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.557861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.557861 (E_RNA) where: Base-Base interactions energy: -401.633 where: short stacking energy: -155.713 Base-Backbone interact. energy: 0.146 local terms energy: -161.071196 where: bonds (distance) C4'-P energy: -39.173 bonds (distance) P-C4' energy: -13.367 flat angles C4'-P-C4' energy: -35.887 flat angles P-C4'-P energy: -29.094 tors. eta vs tors. theta energy: -43.550 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 474 Temperature: 1.000000 Total energy: -550.531572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.531572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.531572 (E_RNA) where: Base-Base interactions energy: -393.621 where: short stacking energy: -155.002 Base-Backbone interact. energy: 1.323 local terms energy: -158.232898 where: bonds (distance) C4'-P energy: -38.809 bonds (distance) P-C4' energy: -14.504 flat angles C4'-P-C4' energy: -34.095 flat angles P-C4'-P energy: -28.386 tors. eta vs tors. theta energy: -42.438 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 474 Temperature: 1.050000 Total energy: -549.894686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.894686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.894686 (E_RNA) where: Base-Base interactions energy: -395.497 where: short stacking energy: -151.152 Base-Backbone interact. energy: 1.456 local terms energy: -155.852959 where: bonds (distance) C4'-P energy: -36.552 bonds (distance) P-C4' energy: -15.160 flat angles C4'-P-C4' energy: -36.268 flat angles P-C4'-P energy: -27.964 tors. eta vs tors. theta energy: -39.909 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 474 Temperature: 1.100000 Total energy: -547.059419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.059419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.059419 (E_RNA) where: Base-Base interactions energy: -390.430 where: short stacking energy: -148.488 Base-Backbone interact. energy: 1.441 local terms energy: -158.070021 where: bonds (distance) C4'-P energy: -39.289 bonds (distance) P-C4' energy: -15.421 flat angles C4'-P-C4' energy: -32.019 flat angles P-C4'-P energy: -27.546 tors. eta vs tors. theta energy: -43.795 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 474 Temperature: 1.150000 Total energy: -535.128290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.128290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.128290 (E_RNA) where: Base-Base interactions energy: -379.017 where: short stacking energy: -140.131 Base-Backbone interact. energy: 1.911 local terms energy: -158.021672 where: bonds (distance) C4'-P energy: -40.001 bonds (distance) P-C4' energy: -15.424 flat angles C4'-P-C4' energy: -35.394 flat angles P-C4'-P energy: -27.810 tors. eta vs tors. theta energy: -39.393 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 474 Temperature: 1.200000 Total energy: -544.519374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.519374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.519374 (E_RNA) where: Base-Base interactions energy: -386.242 where: short stacking energy: -143.392 Base-Backbone interact. energy: 1.452 local terms energy: -159.729397 where: bonds (distance) C4'-P energy: -39.467 bonds (distance) P-C4' energy: -14.902 flat angles C4'-P-C4' energy: -35.638 flat angles P-C4'-P energy: -28.854 tors. eta vs tors. theta energy: -40.868 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 474 Temperature: 1.250000 Total energy: -545.669490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.669490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.669490 (E_RNA) where: Base-Base interactions energy: -389.353 where: short stacking energy: -150.721 Base-Backbone interact. energy: 1.404 local terms energy: -157.720187 where: bonds (distance) C4'-P energy: -38.659 bonds (distance) P-C4' energy: -15.421 flat angles C4'-P-C4' energy: -34.963 flat angles P-C4'-P energy: -27.020 tors. eta vs tors. theta energy: -41.657 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 474 Temperature: 1.300000 Total energy: -543.004772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.004772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.004772 (E_RNA) where: Base-Base interactions energy: -384.994 where: short stacking energy: -149.158 Base-Backbone interact. energy: 0.829 local terms energy: -158.839719 where: bonds (distance) C4'-P energy: -38.817 bonds (distance) P-C4' energy: -14.476 flat angles C4'-P-C4' energy: -34.684 flat angles P-C4'-P energy: -27.814 tors. eta vs tors. theta energy: -43.048 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 474 Temperature: 1.350000 Total energy: -542.638812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.638812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.638812 (E_RNA) where: Base-Base interactions energy: -385.198 where: short stacking energy: -143.899 Base-Backbone interact. energy: 1.555 local terms energy: -158.996036 where: bonds (distance) C4'-P energy: -39.885 bonds (distance) P-C4' energy: -14.927 flat angles C4'-P-C4' energy: -34.671 flat angles P-C4'-P energy: -28.854 tors. eta vs tors. theta energy: -40.659 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 475 Temperature: 0.900000 Total energy: -561.080701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.080701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.080701 (E_RNA) where: Base-Base interactions energy: -401.028 where: short stacking energy: -154.529 Base-Backbone interact. energy: 1.411 local terms energy: -161.463912 where: bonds (distance) C4'-P energy: -39.165 bonds (distance) P-C4' energy: -14.638 flat angles C4'-P-C4' energy: -36.461 flat angles P-C4'-P energy: -28.257 tors. eta vs tors. theta energy: -42.942 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 475 Temperature: 0.950000 Total energy: -557.368410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.368410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.368410 (E_RNA) where: Base-Base interactions energy: -397.480 where: short stacking energy: -151.447 Base-Backbone interact. energy: 1.086 local terms energy: -160.973882 where: bonds (distance) C4'-P energy: -39.483 bonds (distance) P-C4' energy: -14.923 flat angles C4'-P-C4' energy: -35.970 flat angles P-C4'-P energy: -27.222 tors. eta vs tors. theta energy: -43.375 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 475 Temperature: 1.000000 Total energy: -552.098878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.098878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.098878 (E_RNA) where: Base-Base interactions energy: -392.170 where: short stacking energy: -149.332 Base-Backbone interact. energy: 1.387 local terms energy: -161.316179 where: bonds (distance) C4'-P energy: -39.715 bonds (distance) P-C4' energy: -14.381 flat angles C4'-P-C4' energy: -35.266 flat angles P-C4'-P energy: -27.200 tors. eta vs tors. theta energy: -44.754 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 475 Temperature: 1.050000 Total energy: -554.033431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.033431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.033431 (E_RNA) where: Base-Base interactions energy: -397.114 where: short stacking energy: -151.762 Base-Backbone interact. energy: 1.288 local terms energy: -158.207517 where: bonds (distance) C4'-P energy: -38.527 bonds (distance) P-C4' energy: -13.927 flat angles C4'-P-C4' energy: -34.769 flat angles P-C4'-P energy: -28.583 tors. eta vs tors. theta energy: -42.402 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 475 Temperature: 1.100000 Total energy: -551.678440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.678440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.678440 (E_RNA) where: Base-Base interactions energy: -393.855 where: short stacking energy: -142.236 Base-Backbone interact. energy: 1.337 local terms energy: -159.160357 where: bonds (distance) C4'-P energy: -39.760 bonds (distance) P-C4' energy: -15.389 flat angles C4'-P-C4' energy: -35.812 flat angles P-C4'-P energy: -28.098 tors. eta vs tors. theta energy: -40.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 475 Temperature: 1.150000 Total energy: -547.254770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.254770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.254770 (E_RNA) where: Base-Base interactions energy: -388.715 where: short stacking energy: -148.261 Base-Backbone interact. energy: 1.283 local terms energy: -159.823695 where: bonds (distance) C4'-P energy: -39.876 bonds (distance) P-C4' energy: -14.343 flat angles C4'-P-C4' energy: -35.728 flat angles P-C4'-P energy: -28.581 tors. eta vs tors. theta energy: -41.295 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 475 Temperature: 1.200000 Total energy: -544.902748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.902748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.902748 (E_RNA) where: Base-Base interactions energy: -389.631 where: short stacking energy: -150.127 Base-Backbone interact. energy: 1.451 local terms energy: -156.722772 where: bonds (distance) C4'-P energy: -37.762 bonds (distance) P-C4' energy: -14.346 flat angles C4'-P-C4' energy: -34.936 flat angles P-C4'-P energy: -29.430 tors. eta vs tors. theta energy: -40.249 Dist. restrs. and SS energy: 0.000 (S_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: 475 Temperature: 1.250000 Total energy: -553.775022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.775022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.775022 (E_RNA) where: Base-Base interactions energy: -391.982 where: short stacking energy: -153.184 Base-Backbone interact. energy: 0.644 local terms energy: -162.437064 where: bonds (distance) C4'-P energy: -37.309 bonds (distance) P-C4' energy: -15.417 flat angles C4'-P-C4' energy: -35.917 flat angles P-C4'-P energy: -29.174 tors. eta vs tors. theta energy: -44.620 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 475 Temperature: 1.300000 Total energy: -540.908095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.908095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.908095 (E_RNA) where: Base-Base interactions energy: -389.088 where: short stacking energy: -147.499 Base-Backbone interact. energy: 1.454 local terms energy: -153.273627 where: bonds (distance) C4'-P energy: -34.379 bonds (distance) P-C4' energy: -14.722 flat angles C4'-P-C4' energy: -35.573 flat angles P-C4'-P energy: -24.456 tors. eta vs tors. theta energy: -44.144 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 475 Temperature: 1.350000 Total energy: -547.265704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.265704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.265704 (E_RNA) where: Base-Base interactions energy: -388.781 where: short stacking energy: -151.506 Base-Backbone interact. energy: 1.274 local terms energy: -159.758467 where: bonds (distance) C4'-P energy: -38.667 bonds (distance) P-C4' energy: -14.473 flat angles C4'-P-C4' energy: -36.442 flat angles P-C4'-P energy: -28.538 tors. eta vs tors. theta energy: -41.638 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 476 Temperature: 0.900000 Total energy: -562.083270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.083270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.083270 (E_RNA) where: Base-Base interactions energy: -400.736 where: short stacking energy: -155.151 Base-Backbone interact. energy: -0.101 local terms energy: -161.246287 where: bonds (distance) C4'-P energy: -38.510 bonds (distance) P-C4' energy: -15.392 flat angles C4'-P-C4' energy: -36.307 flat angles P-C4'-P energy: -27.939 tors. eta vs tors. theta energy: -43.097 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 476 Temperature: 0.950000 Total energy: -562.259236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.259236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.259236 (E_RNA) where: Base-Base interactions energy: -399.693 where: short stacking energy: -155.521 Base-Backbone interact. energy: 0.430 local terms energy: -162.995967 where: bonds (distance) C4'-P energy: -40.224 bonds (distance) P-C4' energy: -14.286 flat angles C4'-P-C4' energy: -36.416 flat angles P-C4'-P energy: -28.852 tors. eta vs tors. theta energy: -43.217 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 476 Temperature: 1.000000 Total energy: -555.704373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.704373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.704373 (E_RNA) where: Base-Base interactions energy: -396.106 where: short stacking energy: -148.454 Base-Backbone interact. energy: 1.419 local terms energy: -161.017560 where: bonds (distance) C4'-P energy: -35.961 bonds (distance) P-C4' energy: -15.417 flat angles C4'-P-C4' energy: -36.095 flat angles P-C4'-P energy: -28.548 tors. eta vs tors. theta energy: -44.997 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 476 Temperature: 1.050000 Total energy: -556.194233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.194233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.194233 (E_RNA) where: Base-Base interactions energy: -397.434 where: short stacking energy: -147.877 Base-Backbone interact. energy: 2.859 local terms energy: -161.618730 where: bonds (distance) C4'-P energy: -38.702 bonds (distance) P-C4' energy: -14.498 flat angles C4'-P-C4' energy: -36.604 flat angles P-C4'-P energy: -27.421 tors. eta vs tors. theta energy: -44.395 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 476 Temperature: 1.100000 Total energy: -547.137383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.137383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.137383 (E_RNA) where: Base-Base interactions energy: -392.584 where: short stacking energy: -145.099 Base-Backbone interact. energy: 1.298 local terms energy: -155.851025 where: bonds (distance) C4'-P energy: -38.552 bonds (distance) P-C4' energy: -14.871 flat angles C4'-P-C4' energy: -34.851 flat angles P-C4'-P energy: -28.388 tors. eta vs tors. theta energy: -39.189 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 476 Temperature: 1.150000 Total energy: -551.017376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.017376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.017376 (E_RNA) where: Base-Base interactions energy: -394.420 where: short stacking energy: -152.576 Base-Backbone interact. energy: 1.426 local terms energy: -158.022654 where: bonds (distance) C4'-P energy: -38.022 bonds (distance) P-C4' energy: -14.476 flat angles C4'-P-C4' energy: -35.315 flat angles P-C4'-P energy: -28.689 tors. eta vs tors. theta energy: -41.520 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 476 Temperature: 1.200000 Total energy: -551.284602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.284602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.284602 (E_RNA) where: Base-Base interactions energy: -395.681 where: short stacking energy: -152.478 Base-Backbone interact. energy: 0.584 local terms energy: -156.187258 where: bonds (distance) C4'-P energy: -36.574 bonds (distance) P-C4' energy: -11.754 flat angles C4'-P-C4' energy: -35.145 flat angles P-C4'-P energy: -29.315 tors. eta vs tors. theta energy: -43.400 Dist. restrs. and SS energy: 0.000 (S_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: 476 Temperature: 1.250000 Total energy: -534.057717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.057717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.057717 (E_RNA) where: Base-Base interactions energy: -381.611 where: short stacking energy: -142.508 Base-Backbone interact. energy: 1.373 local terms energy: -153.819654 where: bonds (distance) C4'-P energy: -37.940 bonds (distance) P-C4' energy: -14.483 flat angles C4'-P-C4' energy: -36.529 flat angles P-C4'-P energy: -27.647 tors. eta vs tors. theta energy: -37.222 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 476 Temperature: 1.300000 Total energy: -547.246410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.246410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.246410 (E_RNA) where: Base-Base interactions energy: -394.490 where: short stacking energy: -148.582 Base-Backbone interact. energy: 1.377 local terms energy: -154.133151 where: bonds (distance) C4'-P energy: -35.460 bonds (distance) P-C4' energy: -13.620 flat angles C4'-P-C4' energy: -35.953 flat angles P-C4'-P energy: -27.456 tors. eta vs tors. theta energy: -41.645 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 476 Temperature: 1.350000 Total energy: -533.534824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.534824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.534824 (E_RNA) where: Base-Base interactions energy: -380.060 where: short stacking energy: -145.838 Base-Backbone interact. energy: 0.613 local terms energy: -154.087407 where: bonds (distance) C4'-P energy: -38.398 bonds (distance) P-C4' energy: -12.951 flat angles C4'-P-C4' energy: -33.245 flat angles P-C4'-P energy: -28.689 tors. eta vs tors. theta energy: -40.804 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 477 Temperature: 0.900000 Total energy: -562.494751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.494751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.494751 (E_RNA) where: Base-Base interactions energy: -400.350 where: short stacking energy: -154.930 Base-Backbone interact. energy: 0.540 local terms energy: -162.685084 where: bonds (distance) C4'-P energy: -39.483 bonds (distance) P-C4' energy: -14.346 flat angles C4'-P-C4' energy: -35.952 flat angles P-C4'-P energy: -29.167 tors. eta vs tors. theta energy: -43.736 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 477 Temperature: 0.950000 Total energy: -556.980803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.980803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.980803 (E_RNA) where: Base-Base interactions energy: -393.621 where: short stacking energy: -152.006 Base-Backbone interact. energy: 0.189 local terms energy: -163.549508 where: bonds (distance) C4'-P energy: -39.297 bonds (distance) P-C4' energy: -15.396 flat angles C4'-P-C4' energy: -34.489 flat angles P-C4'-P energy: -28.937 tors. eta vs tors. theta energy: -45.431 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 477 Temperature: 1.000000 Total energy: -560.594662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.594662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.594662 (E_RNA) where: Base-Base interactions energy: -398.783 where: short stacking energy: -156.575 Base-Backbone interact. energy: 1.445 local terms energy: -163.256735 where: bonds (distance) C4'-P energy: -39.653 bonds (distance) P-C4' energy: -15.135 flat angles C4'-P-C4' energy: -36.024 flat angles P-C4'-P energy: -29.316 tors. eta vs tors. theta energy: -43.129 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 477 Temperature: 1.050000 Total energy: -555.545526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.545526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.545526 (E_RNA) where: Base-Base interactions energy: -396.828 where: short stacking energy: -153.216 Base-Backbone interact. energy: 1.097 local terms energy: -159.814327 where: bonds (distance) C4'-P energy: -38.560 bonds (distance) P-C4' energy: -14.967 flat angles C4'-P-C4' energy: -33.492 flat angles P-C4'-P energy: -29.444 tors. eta vs tors. theta energy: -43.352 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 477 Temperature: 1.100000 Total energy: -555.792953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.792953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.792953 (E_RNA) where: Base-Base interactions energy: -392.830 where: short stacking energy: -156.762 Base-Backbone interact. energy: 1.448 local terms energy: -164.411301 where: bonds (distance) C4'-P energy: -39.297 bonds (distance) P-C4' energy: -15.138 flat angles C4'-P-C4' energy: -36.374 flat angles P-C4'-P energy: -29.065 tors. eta vs tors. theta energy: -44.537 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 477 Temperature: 1.150000 Total energy: -549.354691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.354691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.354691 (E_RNA) where: Base-Base interactions energy: -392.934 where: short stacking energy: -156.172 Base-Backbone interact. energy: 1.301 local terms energy: -157.721153 where: bonds (distance) C4'-P energy: -39.335 bonds (distance) P-C4' energy: -14.114 flat angles C4'-P-C4' energy: -32.877 flat angles P-C4'-P energy: -25.621 tors. eta vs tors. theta energy: -45.775 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 477 Temperature: 1.200000 Total energy: -541.199680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.199680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.199680 (E_RNA) where: Base-Base interactions energy: -385.399 where: short stacking energy: -140.628 Base-Backbone interact. energy: 1.447 local terms energy: -157.248414 where: bonds (distance) C4'-P energy: -37.605 bonds (distance) P-C4' energy: -14.730 flat angles C4'-P-C4' energy: -35.067 flat angles P-C4'-P energy: -29.042 tors. eta vs tors. theta energy: -40.804 Dist. restrs. and SS energy: 0.000 (S_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: 477 Temperature: 1.250000 Total energy: -548.502516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.502516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.502516 (E_RNA) where: Base-Base interactions energy: -390.563 where: short stacking energy: -152.982 Base-Backbone interact. energy: 1.945 local terms energy: -159.884135 where: bonds (distance) C4'-P energy: -37.641 bonds (distance) P-C4' energy: -13.268 flat angles C4'-P-C4' energy: -36.093 flat angles P-C4'-P energy: -28.222 tors. eta vs tors. theta energy: -44.660 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 477 Temperature: 1.300000 Total energy: -547.496990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.496990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.496990 (E_RNA) where: Base-Base interactions energy: -390.830 where: short stacking energy: -149.798 Base-Backbone interact. energy: 1.698 local terms energy: -158.365071 where: bonds (distance) C4'-P energy: -39.467 bonds (distance) P-C4' energy: -13.402 flat angles C4'-P-C4' energy: -35.316 flat angles P-C4'-P energy: -26.942 tors. eta vs tors. theta energy: -43.239 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 477 Temperature: 1.350000 Total energy: -543.469257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.469257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.469257 (E_RNA) where: Base-Base interactions energy: -390.501 where: short stacking energy: -148.002 Base-Backbone interact. energy: 1.437 local terms energy: -154.405644 where: bonds (distance) C4'-P energy: -35.534 bonds (distance) P-C4' energy: -14.730 flat angles C4'-P-C4' energy: -36.338 flat angles P-C4'-P energy: -26.551 tors. eta vs tors. theta energy: -41.252 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 478 Temperature: 0.900000 Total energy: -559.816225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.816225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.816225 (E_RNA) where: Base-Base interactions energy: -396.204 where: short stacking energy: -156.157 Base-Backbone interact. energy: 1.411 local terms energy: -165.022988 where: bonds (distance) C4'-P energy: -39.752 bonds (distance) P-C4' energy: -15.421 flat angles C4'-P-C4' energy: -33.939 flat angles P-C4'-P energy: -30.227 tors. eta vs tors. theta energy: -45.684 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 478 Temperature: 0.950000 Total energy: -561.083660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.083660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.083660 (E_RNA) where: Base-Base interactions energy: -398.884 where: short stacking energy: -153.610 Base-Backbone interact. energy: 0.588 local terms energy: -162.788131 where: bonds (distance) C4'-P energy: -38.816 bonds (distance) P-C4' energy: -15.647 flat angles C4'-P-C4' energy: -34.949 flat angles P-C4'-P energy: -29.802 tors. eta vs tors. theta energy: -43.574 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 478 Temperature: 1.000000 Total energy: -554.835650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.835650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.835650 (E_RNA) where: Base-Base interactions energy: -393.501 where: short stacking energy: -153.410 Base-Backbone interact. energy: 1.438 local terms energy: -162.773038 where: bonds (distance) C4'-P energy: -39.769 bonds (distance) P-C4' energy: -15.414 flat angles C4'-P-C4' energy: -35.677 flat angles P-C4'-P energy: -27.572 tors. eta vs tors. theta energy: -44.342 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 478 Temperature: 1.050000 Total energy: -560.419282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.419282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.419282 (E_RNA) where: Base-Base interactions energy: -401.806 where: short stacking energy: -154.817 Base-Backbone interact. energy: 1.427 local terms energy: -160.040851 where: bonds (distance) C4'-P energy: -38.038 bonds (distance) P-C4' energy: -14.734 flat angles C4'-P-C4' energy: -35.653 flat angles P-C4'-P energy: -28.494 tors. eta vs tors. theta energy: -43.122 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 478 Temperature: 1.100000 Total energy: -560.165899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.165899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.165899 (E_RNA) where: Base-Base interactions energy: -394.891 where: short stacking energy: -153.444 Base-Backbone interact. energy: 0.582 local terms energy: -165.856488 where: bonds (distance) C4'-P energy: -39.583 bonds (distance) P-C4' energy: -15.657 flat angles C4'-P-C4' energy: -35.240 flat angles P-C4'-P energy: -28.860 tors. eta vs tors. theta energy: -46.517 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 478 Temperature: 1.150000 Total energy: -545.427111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.427111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.427111 (E_RNA) where: Base-Base interactions energy: -387.893 where: short stacking energy: -148.416 Base-Backbone interact. energy: 1.413 local terms energy: -158.946737 where: bonds (distance) C4'-P energy: -39.255 bonds (distance) P-C4' energy: -15.417 flat angles C4'-P-C4' energy: -36.149 flat angles P-C4'-P energy: -27.648 tors. eta vs tors. theta energy: -40.478 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 478 Temperature: 1.200000 Total energy: -552.497556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.497556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.497556 (E_RNA) where: Base-Base interactions energy: -391.607 where: short stacking energy: -152.819 Base-Backbone interact. energy: 1.406 local terms energy: -162.296402 where: bonds (distance) C4'-P energy: -37.729 bonds (distance) P-C4' energy: -14.930 flat angles C4'-P-C4' energy: -36.431 flat angles P-C4'-P energy: -28.531 tors. eta vs tors. theta energy: -44.676 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 478 Temperature: 1.250000 Total energy: -541.567449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.567449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.567449 (E_RNA) where: Base-Base interactions energy: -385.695 where: short stacking energy: -148.165 Base-Backbone interact. energy: 1.836 local terms energy: -157.708377 where: bonds (distance) C4'-P energy: -39.031 bonds (distance) P-C4' energy: -14.638 flat angles C4'-P-C4' energy: -36.358 flat angles P-C4'-P energy: -26.580 tors. eta vs tors. theta energy: -41.100 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 478 Temperature: 1.300000 Total energy: -549.767382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.767382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.767382 (E_RNA) where: Base-Base interactions energy: -392.574 where: short stacking energy: -149.951 Base-Backbone interact. energy: 0.980 local terms energy: -158.173245 where: bonds (distance) C4'-P energy: -37.537 bonds (distance) P-C4' energy: -15.392 flat angles C4'-P-C4' energy: -34.300 flat angles P-C4'-P energy: -29.323 tors. eta vs tors. theta energy: -41.620 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 478 Temperature: 1.350000 Total energy: -549.178121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.178121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.178121 (E_RNA) where: Base-Base interactions energy: -387.589 where: short stacking energy: -151.652 Base-Backbone interact. energy: 1.453 local terms energy: -163.042486 where: bonds (distance) C4'-P energy: -38.213 bonds (distance) P-C4' energy: -15.647 flat angles C4'-P-C4' energy: -35.679 flat angles P-C4'-P energy: -28.786 tors. eta vs tors. theta energy: -44.717 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 479 Temperature: 0.900000 Total energy: -561.592185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.592185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.592185 (E_RNA) where: Base-Base interactions energy: -398.384 where: short stacking energy: -156.046 Base-Backbone interact. energy: -0.348 local terms energy: -162.859742 where: bonds (distance) C4'-P energy: -39.421 bonds (distance) P-C4' energy: -13.881 flat angles C4'-P-C4' energy: -35.144 flat angles P-C4'-P energy: -28.705 tors. eta vs tors. theta energy: -45.709 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 479 Temperature: 0.950000 Total energy: -561.287803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.287803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.287803 (E_RNA) where: Base-Base interactions energy: -397.855 where: short stacking energy: -158.381 Base-Backbone interact. energy: 1.446 local terms energy: -164.878350 where: bonds (distance) C4'-P energy: -40.001 bonds (distance) P-C4' energy: -15.427 flat angles C4'-P-C4' energy: -36.229 flat angles P-C4'-P energy: -27.225 tors. eta vs tors. theta energy: -45.996 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 479 Temperature: 1.000000 Total energy: -552.361955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.361955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.361955 (E_RNA) where: Base-Base interactions energy: -392.725 where: short stacking energy: -146.996 Base-Backbone interact. energy: 1.130 local terms energy: -160.767093 where: bonds (distance) C4'-P energy: -39.467 bonds (distance) P-C4' energy: -15.184 flat angles C4'-P-C4' energy: -36.215 flat angles P-C4'-P energy: -27.415 tors. eta vs tors. theta energy: -42.486 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 479 Temperature: 1.050000 Total energy: -559.563086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.563086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.563086 (E_RNA) where: Base-Base interactions energy: -398.534 where: short stacking energy: -155.331 Base-Backbone interact. energy: -0.172 local terms energy: -160.857338 where: bonds (distance) C4'-P energy: -39.111 bonds (distance) P-C4' energy: -14.405 flat angles C4'-P-C4' energy: -34.622 flat angles P-C4'-P energy: -29.597 tors. eta vs tors. theta energy: -43.122 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 479 Temperature: 1.100000 Total energy: -550.562573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.562573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.562573 (E_RNA) where: Base-Base interactions energy: -392.184 where: short stacking energy: -151.162 Base-Backbone interact. energy: 1.454 local terms energy: -159.832557 where: bonds (distance) C4'-P energy: -39.413 bonds (distance) P-C4' energy: -15.653 flat angles C4'-P-C4' energy: -33.882 flat angles P-C4'-P energy: -27.230 tors. eta vs tors. theta energy: -43.654 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 479 Temperature: 1.150000 Total energy: -546.807790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.807790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.807790 (E_RNA) where: Base-Base interactions energy: -391.137 where: short stacking energy: -149.096 Base-Backbone interact. energy: 1.440 local terms energy: -157.110437 where: bonds (distance) C4'-P energy: -38.108 bonds (distance) P-C4' energy: -13.363 flat angles C4'-P-C4' energy: -34.914 flat angles P-C4'-P energy: -27.206 tors. eta vs tors. theta energy: -43.519 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 479 Temperature: 1.200000 Total energy: -551.426997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.426997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.426997 (E_RNA) where: Base-Base interactions energy: -393.745 where: short stacking energy: -147.591 Base-Backbone interact. energy: 1.439 local terms energy: -159.120346 where: bonds (distance) C4'-P energy: -37.832 bonds (distance) P-C4' energy: -15.653 flat angles C4'-P-C4' energy: -35.330 flat angles P-C4'-P energy: -28.765 tors. eta vs tors. theta energy: -41.540 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 479 Temperature: 1.250000 Total energy: -548.556727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.556727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.556727 (E_RNA) where: Base-Base interactions energy: -393.424 where: short stacking energy: -153.814 Base-Backbone interact. energy: 1.321 local terms energy: -156.454375 where: bonds (distance) C4'-P energy: -34.348 bonds (distance) P-C4' energy: -14.973 flat angles C4'-P-C4' energy: -36.322 flat angles P-C4'-P energy: -26.457 tors. eta vs tors. theta energy: -44.353 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 479 Temperature: 1.300000 Total energy: -549.570611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.570611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.570611 (E_RNA) where: Base-Base interactions energy: -394.440 where: short stacking energy: -150.250 Base-Backbone interact. energy: 0.929 local terms energy: -156.059604 where: bonds (distance) C4'-P energy: -34.425 bonds (distance) P-C4' energy: -15.160 flat angles C4'-P-C4' energy: -35.539 flat angles P-C4'-P energy: -27.600 tors. eta vs tors. theta energy: -43.337 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 479 Temperature: 1.350000 Total energy: -537.916358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.916358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.916358 (E_RNA) where: Base-Base interactions energy: -386.149 where: short stacking energy: -146.294 Base-Backbone interact. energy: 1.369 local terms energy: -153.136517 where: bonds (distance) C4'-P energy: -38.924 bonds (distance) P-C4' energy: -15.650 flat angles C4'-P-C4' energy: -33.652 flat angles P-C4'-P energy: -24.929 tors. eta vs tors. theta energy: -39.982 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 480 Temperature: 0.900000 Total energy: -554.570481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.570481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.570481 (E_RNA) where: Base-Base interactions energy: -393.675 where: short stacking energy: -153.702 Base-Backbone interact. energy: 1.392 local terms energy: -162.287917 where: bonds (distance) C4'-P energy: -39.984 bonds (distance) P-C4' energy: -14.120 flat angles C4'-P-C4' energy: -34.521 flat angles P-C4'-P energy: -28.470 tors. eta vs tors. theta energy: -45.194 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 480 Temperature: 0.950000 Total energy: -557.506964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.506964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.506964 (E_RNA) where: Base-Base interactions energy: -395.512 where: short stacking energy: -156.266 Base-Backbone interact. energy: 1.438 local terms energy: -163.433238 where: bonds (distance) C4'-P energy: -38.341 bonds (distance) P-C4' energy: -14.923 flat angles C4'-P-C4' energy: -34.919 flat angles P-C4'-P energy: -29.883 tors. eta vs tors. theta energy: -45.366 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 480 Temperature: 1.000000 Total energy: -553.955466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.955466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.955466 (E_RNA) where: Base-Base interactions energy: -396.907 where: short stacking energy: -148.251 Base-Backbone interact. energy: 1.346 local terms energy: -158.394506 where: bonds (distance) C4'-P energy: -38.258 bonds (distance) P-C4' energy: -15.389 flat angles C4'-P-C4' energy: -34.645 flat angles P-C4'-P energy: -29.461 tors. eta vs tors. theta energy: -40.642 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 480 Temperature: 1.050000 Total energy: -553.099399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.099399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.099399 (E_RNA) where: Base-Base interactions energy: -395.842 where: short stacking energy: -150.269 Base-Backbone interact. energy: 1.364 local terms energy: -158.620999 where: bonds (distance) C4'-P energy: -39.475 bonds (distance) P-C4' energy: -14.970 flat angles C4'-P-C4' energy: -32.021 flat angles P-C4'-P energy: -26.945 tors. eta vs tors. theta energy: -45.210 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 480 Temperature: 1.100000 Total energy: -556.243000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.243000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.243000 (E_RNA) where: Base-Base interactions energy: -394.101 where: short stacking energy: -156.378 Base-Backbone interact. energy: 1.451 local terms energy: -163.593189 where: bonds (distance) C4'-P energy: -38.366 bonds (distance) P-C4' energy: -15.653 flat angles C4'-P-C4' energy: -35.362 flat angles P-C4'-P energy: -27.029 tors. eta vs tors. theta energy: -47.183 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 480 Temperature: 1.150000 Total energy: -548.748563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.748563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.748563 (E_RNA) where: Base-Base interactions energy: -390.506 where: short stacking energy: -151.941 Base-Backbone interact. energy: 1.457 local terms energy: -159.699541 where: bonds (distance) C4'-P energy: -38.808 bonds (distance) P-C4' energy: -14.927 flat angles C4'-P-C4' energy: -33.050 flat angles P-C4'-P energy: -29.639 tors. eta vs tors. theta energy: -43.276 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 480 Temperature: 1.200000 Total energy: -546.450905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.450905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.450905 (E_RNA) where: Base-Base interactions energy: -387.657 where: short stacking energy: -151.254 Base-Backbone interact. energy: 1.419 local terms energy: -160.212929 where: bonds (distance) C4'-P energy: -39.777 bonds (distance) P-C4' energy: -14.734 flat angles C4'-P-C4' energy: -34.408 flat angles P-C4'-P energy: -26.615 tors. eta vs tors. theta energy: -44.679 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 480 Temperature: 1.250000 Total energy: -550.596208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.596208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.596208 (E_RNA) where: Base-Base interactions energy: -392.887 where: short stacking energy: -144.633 Base-Backbone interact. energy: 1.341 local terms energy: -159.050613 where: bonds (distance) C4'-P energy: -37.977 bonds (distance) P-C4' energy: -13.709 flat angles C4'-P-C4' energy: -35.497 flat angles P-C4'-P energy: -28.680 tors. eta vs tors. theta energy: -43.187 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 480 Temperature: 1.300000 Total energy: -545.955928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.955928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.955928 (E_RNA) where: Base-Base interactions energy: -389.768 where: short stacking energy: -147.088 Base-Backbone interact. energy: 1.300 local terms energy: -157.487928 where: bonds (distance) C4'-P energy: -38.108 bonds (distance) P-C4' energy: -14.875 flat angles C4'-P-C4' energy: -32.572 flat angles P-C4'-P energy: -29.731 tors. eta vs tors. theta energy: -42.201 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 480 Temperature: 1.350000 Total energy: -542.515143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.515143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.515143 (E_RNA) where: Base-Base interactions energy: -383.874 where: short stacking energy: -146.396 Base-Backbone interact. energy: 1.402 local terms energy: -160.043652 where: bonds (distance) C4'-P energy: -37.210 bonds (distance) P-C4' energy: -15.188 flat angles C4'-P-C4' energy: -36.220 flat angles P-C4'-P energy: -28.365 tors. eta vs tors. theta energy: -43.060 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 481 Temperature: 0.900000 Total energy: -556.286728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.286728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.286728 (E_RNA) where: Base-Base interactions energy: -396.857 where: short stacking energy: -155.961 Base-Backbone interact. energy: 1.412 local terms energy: -160.841876 where: bonds (distance) C4'-P energy: -36.858 bonds (distance) P-C4' energy: -15.184 flat angles C4'-P-C4' energy: -36.130 flat angles P-C4'-P energy: -27.809 tors. eta vs tors. theta energy: -44.860 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 481 Temperature: 0.950000 Total energy: -567.932475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.932475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.932475 (E_RNA) where: Base-Base interactions energy: -411.539 where: short stacking energy: -150.505 Base-Backbone interact. energy: 1.874 local terms energy: -158.267543 where: bonds (distance) C4'-P energy: -38.995 bonds (distance) P-C4' energy: -15.156 flat angles C4'-P-C4' energy: -32.927 flat angles P-C4'-P energy: -29.418 tors. eta vs tors. theta energy: -41.771 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 481 Temperature: 1.000000 Total energy: -557.743901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.743901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.743901 (E_RNA) where: Base-Base interactions energy: -401.672 where: short stacking energy: -146.018 Base-Backbone interact. energy: 1.349 local terms energy: -157.421218 where: bonds (distance) C4'-P energy: -39.760 bonds (distance) P-C4' energy: -15.184 flat angles C4'-P-C4' energy: -36.181 flat angles P-C4'-P energy: -26.446 tors. eta vs tors. theta energy: -39.850 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 481 Temperature: 1.050000 Total energy: -551.167825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.167825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.167825 (E_RNA) where: Base-Base interactions energy: -392.014 where: short stacking energy: -146.225 Base-Backbone interact. energy: 0.885 local terms energy: -160.039031 where: bonds (distance) C4'-P energy: -39.992 bonds (distance) P-C4' energy: -14.350 flat angles C4'-P-C4' energy: -35.173 flat angles P-C4'-P energy: -29.054 tors. eta vs tors. theta energy: -41.470 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 481 Temperature: 1.100000 Total energy: -551.532491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.532491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.532491 (E_RNA) where: Base-Base interactions energy: -393.891 where: short stacking energy: -150.525 Base-Backbone interact. energy: 1.452 local terms energy: -159.094082 where: bonds (distance) C4'-P energy: -38.614 bonds (distance) P-C4' energy: -15.399 flat angles C4'-P-C4' energy: -35.774 flat angles P-C4'-P energy: -27.463 tors. eta vs tors. theta energy: -41.844 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 481 Temperature: 1.150000 Total energy: -549.891425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.891425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.891425 (E_RNA) where: Base-Base interactions energy: -391.302 where: short stacking energy: -150.273 Base-Backbone interact. energy: 1.400 local terms energy: -159.989276 where: bonds (distance) C4'-P energy: -39.255 bonds (distance) P-C4' energy: -15.421 flat angles C4'-P-C4' energy: -33.725 flat angles P-C4'-P energy: -27.730 tors. eta vs tors. theta energy: -43.859 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 481 Temperature: 1.200000 Total energy: -548.843209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.843209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.843209 (E_RNA) where: Base-Base interactions energy: -392.260 where: short stacking energy: -148.303 Base-Backbone interact. energy: 1.454 local terms energy: -158.037648 where: bonds (distance) C4'-P energy: -39.397 bonds (distance) P-C4' energy: -13.427 flat angles C4'-P-C4' energy: -35.067 flat angles P-C4'-P energy: -27.878 tors. eta vs tors. theta energy: -42.270 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 481 Temperature: 1.250000 Total energy: -543.348784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.348784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.348784 (E_RNA) where: Base-Base interactions energy: -388.931 where: short stacking energy: -148.392 Base-Backbone interact. energy: 1.367 local terms energy: -155.784147 where: bonds (distance) C4'-P energy: -37.405 bonds (distance) P-C4' energy: -14.377 flat angles C4'-P-C4' energy: -35.467 flat angles P-C4'-P energy: -27.275 tors. eta vs tors. theta energy: -41.259 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 481 Temperature: 1.300000 Total energy: -544.464032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.464032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.464032 (E_RNA) where: Base-Base interactions energy: -387.560 where: short stacking energy: -142.744 Base-Backbone interact. energy: 1.433 local terms energy: -158.336279 where: bonds (distance) C4'-P energy: -38.378 bonds (distance) P-C4' energy: -15.660 flat angles C4'-P-C4' energy: -35.384 flat angles P-C4'-P energy: -28.841 tors. eta vs tors. theta energy: -40.073 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 481 Temperature: 1.350000 Total energy: -540.651380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.651380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.651380 (E_RNA) where: Base-Base interactions energy: -385.498 where: short stacking energy: -148.327 Base-Backbone interact. energy: 2.369 local terms energy: -157.522903 where: bonds (distance) C4'-P energy: -37.504 bonds (distance) P-C4' energy: -14.875 flat angles C4'-P-C4' energy: -35.766 flat angles P-C4'-P energy: -26.806 tors. eta vs tors. theta energy: -42.572 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 482 Temperature: 0.900000 Total energy: -567.599200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.599200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.599200 (E_RNA) where: Base-Base interactions energy: -409.555 where: short stacking energy: -149.709 Base-Backbone interact. energy: 1.555 local terms energy: -159.599282 where: bonds (distance) C4'-P energy: -39.289 bonds (distance) P-C4' energy: -15.653 flat angles C4'-P-C4' energy: -36.274 flat angles P-C4'-P energy: -27.385 tors. eta vs tors. theta energy: -40.998 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 482 Temperature: 0.950000 Total energy: -559.246605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.246605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.246605 (E_RNA) where: Base-Base interactions energy: -401.858 where: short stacking energy: -158.302 Base-Backbone interact. energy: 1.451 local terms energy: -158.839568 where: bonds (distance) C4'-P energy: -37.736 bonds (distance) P-C4' energy: -12.856 flat angles C4'-P-C4' energy: -35.111 flat angles P-C4'-P energy: -27.582 tors. eta vs tors. theta energy: -45.555 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 482 Temperature: 1.000000 Total energy: -556.266083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.266083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.266083 (E_RNA) where: Base-Base interactions energy: -395.316 where: short stacking energy: -150.987 Base-Backbone interact. energy: 0.680 local terms energy: -161.629973 where: bonds (distance) C4'-P energy: -39.876 bonds (distance) P-C4' energy: -14.184 flat angles C4'-P-C4' energy: -36.286 flat angles P-C4'-P energy: -28.132 tors. eta vs tors. theta energy: -43.152 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 482 Temperature: 1.050000 Total energy: -553.532102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.532102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.532102 (E_RNA) where: Base-Base interactions energy: -396.484 where: short stacking energy: -148.899 Base-Backbone interact. energy: 1.299 local terms energy: -158.346963 where: bonds (distance) C4'-P energy: -38.817 bonds (distance) P-C4' energy: -14.930 flat angles C4'-P-C4' energy: -35.892 flat angles P-C4'-P energy: -25.453 tors. eta vs tors. theta energy: -43.254 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 482 Temperature: 1.100000 Total energy: -553.541535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.541535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.541535 (E_RNA) where: Base-Base interactions energy: -389.793 where: short stacking energy: -153.798 Base-Backbone interact. energy: 2.027 local terms energy: -165.775580 where: bonds (distance) C4'-P energy: -39.876 bonds (distance) P-C4' energy: -13.835 flat angles C4'-P-C4' energy: -36.269 flat angles P-C4'-P energy: -29.421 tors. eta vs tors. theta energy: -46.375 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 482 Temperature: 1.150000 Total energy: -552.137533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.137533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.137533 (E_RNA) where: Base-Base interactions energy: -394.842 where: short stacking energy: -153.830 Base-Backbone interact. energy: 0.962 local terms energy: -158.258286 where: bonds (distance) C4'-P energy: -39.031 bonds (distance) P-C4' energy: -15.156 flat angles C4'-P-C4' energy: -34.185 flat angles P-C4'-P energy: -26.563 tors. eta vs tors. theta energy: -43.322 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 482 Temperature: 1.200000 Total energy: -548.533918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.533918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.533918 (E_RNA) where: Base-Base interactions energy: -389.673 where: short stacking energy: -152.154 Base-Backbone interact. energy: 1.455 local terms energy: -160.316446 where: bonds (distance) C4'-P energy: -39.421 bonds (distance) P-C4' energy: -15.188 flat angles C4'-P-C4' energy: -33.994 flat angles P-C4'-P energy: -28.231 tors. eta vs tors. theta energy: -43.483 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 482 Temperature: 1.250000 Total energy: -541.740624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.740624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.740624 (E_RNA) where: Base-Base interactions energy: -381.841 where: short stacking energy: -146.032 Base-Backbone interact. energy: 1.372 local terms energy: -161.271338 where: bonds (distance) C4'-P energy: -39.645 bonds (distance) P-C4' energy: -14.967 flat angles C4'-P-C4' energy: -34.738 flat angles P-C4'-P energy: -28.923 tors. eta vs tors. theta energy: -42.999 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 482 Temperature: 1.300000 Total energy: -545.977114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.977114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.977114 (E_RNA) where: Base-Base interactions energy: -389.351 where: short stacking energy: -155.223 Base-Backbone interact. energy: 1.401 local terms energy: -158.026706 where: bonds (distance) C4'-P energy: -36.386 bonds (distance) P-C4' energy: -13.719 flat angles C4'-P-C4' energy: -34.404 flat angles P-C4'-P energy: -27.673 tors. eta vs tors. theta energy: -45.845 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 482 Temperature: 1.350000 Total energy: -544.641974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.641974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.641974 (E_RNA) where: Base-Base interactions energy: -384.185 where: short stacking energy: -146.144 Base-Backbone interact. energy: 1.347 local terms energy: -161.803884 where: bonds (distance) C4'-P energy: -38.987 bonds (distance) P-C4' energy: -15.389 flat angles C4'-P-C4' energy: -36.711 flat angles P-C4'-P energy: -29.278 tors. eta vs tors. theta energy: -41.438 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 483 Temperature: 0.900000 Total energy: -560.193417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.193417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.193417 (E_RNA) where: Base-Base interactions energy: -398.496 where: short stacking energy: -159.100 Base-Backbone interact. energy: 1.437 local terms energy: -163.133737 where: bonds (distance) C4'-P energy: -38.987 bonds (distance) P-C4' energy: -14.346 flat angles C4'-P-C4' energy: -35.767 flat angles P-C4'-P energy: -27.565 tors. eta vs tors. theta energy: -46.469 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 483 Temperature: 0.950000 Total energy: -553.707723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.707723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.707723 (E_RNA) where: Base-Base interactions energy: -393.678 where: short stacking energy: -153.989 Base-Backbone interact. energy: 1.447 local terms energy: -161.477075 where: bonds (distance) C4'-P energy: -39.136 bonds (distance) P-C4' energy: -15.417 flat angles C4'-P-C4' energy: -35.568 flat angles P-C4'-P energy: -28.805 tors. eta vs tors. theta energy: -42.551 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 483 Temperature: 1.000000 Total energy: -558.977483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.977483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.977483 (E_RNA) where: Base-Base interactions energy: -399.977 where: short stacking energy: -154.330 Base-Backbone interact. energy: 0.170 local terms energy: -159.170403 where: bonds (distance) C4'-P energy: -35.861 bonds (distance) P-C4' energy: -15.392 flat angles C4'-P-C4' energy: -36.553 flat angles P-C4'-P energy: -28.521 tors. eta vs tors. theta energy: -42.843 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 483 Temperature: 1.050000 Total energy: -557.883588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.883588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.883588 (E_RNA) where: Base-Base interactions energy: -397.811 where: short stacking energy: -153.814 Base-Backbone interact. energy: 1.455 local terms energy: -161.528140 where: bonds (distance) C4'-P energy: -38.072 bonds (distance) P-C4' energy: -15.647 flat angles C4'-P-C4' energy: -34.035 flat angles P-C4'-P energy: -29.791 tors. eta vs tors. theta energy: -43.983 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 483 Temperature: 1.100000 Total energy: -557.020990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.020990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.020990 (E_RNA) where: Base-Base interactions energy: -398.739 where: short stacking energy: -153.973 Base-Backbone interact. energy: 0.548 local terms energy: -158.829769 where: bonds (distance) C4'-P energy: -37.930 bonds (distance) P-C4' energy: -14.451 flat angles C4'-P-C4' energy: -35.688 flat angles P-C4'-P energy: -27.373 tors. eta vs tors. theta energy: -43.387 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 483 Temperature: 1.150000 Total energy: -564.476514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.476514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.476514 (E_RNA) where: Base-Base interactions energy: -409.601 where: short stacking energy: -149.191 Base-Backbone interact. energy: 1.987 local terms energy: -156.862700 where: bonds (distance) C4'-P energy: -38.809 bonds (distance) P-C4' energy: -15.135 flat angles C4'-P-C4' energy: -34.387 flat angles P-C4'-P energy: -26.572 tors. eta vs tors. theta energy: -41.959 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 483 Temperature: 1.200000 Total energy: -553.962302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.962302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.962302 (E_RNA) where: Base-Base interactions energy: -391.757 where: short stacking energy: -154.739 Base-Backbone interact. energy: 1.416 local terms energy: -163.621067 where: bonds (distance) C4'-P energy: -38.783 bonds (distance) P-C4' energy: -15.414 flat angles C4'-P-C4' energy: -34.752 flat angles P-C4'-P energy: -29.868 tors. eta vs tors. theta energy: -44.804 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 483 Temperature: 1.250000 Total energy: -551.385210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.385210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.385210 (E_RNA) where: Base-Base interactions energy: -392.350 where: short stacking energy: -150.609 Base-Backbone interact. energy: 1.059 local terms energy: -160.093981 where: bonds (distance) C4'-P energy: -39.690 bonds (distance) P-C4' energy: -14.706 flat angles C4'-P-C4' energy: -34.430 flat angles P-C4'-P energy: -29.742 tors. eta vs tors. theta energy: -41.525 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 483 Temperature: 1.300000 Total energy: -545.795204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.795204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.795204 (E_RNA) where: Base-Base interactions energy: -390.377 where: short stacking energy: -149.665 Base-Backbone interact. energy: 1.449 local terms energy: -156.867794 where: bonds (distance) C4'-P energy: -38.854 bonds (distance) P-C4' energy: -15.160 flat angles C4'-P-C4' energy: -32.512 flat angles P-C4'-P energy: -29.466 tors. eta vs tors. theta energy: -40.877 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 483 Temperature: 1.350000 Total energy: -548.205510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.205510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.205510 (E_RNA) where: Base-Base interactions energy: -390.897 where: short stacking energy: -151.881 Base-Backbone interact. energy: 1.533 local terms energy: -158.841313 where: bonds (distance) C4'-P energy: -36.908 bonds (distance) P-C4' energy: -14.286 flat angles C4'-P-C4' energy: -34.931 flat angles P-C4'-P energy: -28.067 tors. eta vs tors. theta energy: -44.649 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 484 Temperature: 0.900000 Total energy: -557.146916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.146916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.146916 (E_RNA) where: Base-Base interactions energy: -396.773 where: short stacking energy: -150.001 Base-Backbone interact. energy: 0.879 local terms energy: -161.252978 where: bonds (distance) C4'-P energy: -38.436 bonds (distance) P-C4' energy: -14.730 flat angles C4'-P-C4' energy: -33.927 flat angles P-C4'-P energy: -29.340 tors. eta vs tors. theta energy: -44.820 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 484 Temperature: 0.950000 Total energy: -554.241666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.241666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.241666 (E_RNA) where: Base-Base interactions energy: -395.827 where: short stacking energy: -151.169 Base-Backbone interact. energy: 1.440 local terms energy: -159.854110 where: bonds (distance) C4'-P energy: -38.225 bonds (distance) P-C4' energy: -15.653 flat angles C4'-P-C4' energy: -34.448 flat angles P-C4'-P energy: -28.030 tors. eta vs tors. theta energy: -43.497 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 484 Temperature: 1.000000 Total energy: -555.358317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.358317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.358317 (E_RNA) where: Base-Base interactions energy: -395.754 where: short stacking energy: -154.575 Base-Backbone interact. energy: 1.274 local terms energy: -160.878134 where: bonds (distance) C4'-P energy: -37.915 bonds (distance) P-C4' energy: -15.657 flat angles C4'-P-C4' energy: -35.550 flat angles P-C4'-P energy: -29.154 tors. eta vs tors. theta energy: -42.602 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 484 Temperature: 1.050000 Total energy: -556.412183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.412183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.412183 (E_RNA) where: Base-Base interactions energy: -396.774 where: short stacking energy: -154.636 Base-Backbone interact. energy: 0.496 local terms energy: -160.135026 where: bonds (distance) C4'-P energy: -39.868 bonds (distance) P-C4' energy: -14.967 flat angles C4'-P-C4' energy: -33.896 flat angles P-C4'-P energy: -28.494 tors. eta vs tors. theta energy: -42.910 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 484 Temperature: 1.100000 Total energy: -557.982393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.982393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.982393 (E_RNA) where: Base-Base interactions energy: -400.138 where: short stacking energy: -150.602 Base-Backbone interact. energy: 0.356 local terms energy: -158.199574 where: bonds (distance) C4'-P energy: -37.636 bonds (distance) P-C4' energy: -14.498 flat angles C4'-P-C4' energy: -34.074 flat angles P-C4'-P energy: -28.748 tors. eta vs tors. theta energy: -43.243 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 484 Temperature: 1.150000 Total energy: -537.702093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.702093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.702093 (E_RNA) where: Base-Base interactions energy: -381.771 where: short stacking energy: -142.293 Base-Backbone interact. energy: 1.288 local terms energy: -157.218819 where: bonds (distance) C4'-P energy: -39.868 bonds (distance) P-C4' energy: -15.650 flat angles C4'-P-C4' energy: -33.636 flat angles P-C4'-P energy: -29.306 tors. eta vs tors. theta energy: -38.759 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 484 Temperature: 1.200000 Total energy: -552.010131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.010131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.010131 (E_RNA) where: Base-Base interactions energy: -393.557 where: short stacking energy: -151.088 Base-Backbone interact. energy: 1.446 local terms energy: -159.898460 where: bonds (distance) C4'-P energy: -37.968 bonds (distance) P-C4' energy: -13.430 flat angles C4'-P-C4' energy: -35.664 flat angles P-C4'-P energy: -29.991 tors. eta vs tors. theta energy: -42.845 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 484 Temperature: 1.250000 Total energy: -546.187755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.187755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.187755 (E_RNA) where: Base-Base interactions energy: -391.418 where: short stacking energy: -153.997 Base-Backbone interact. energy: 0.769 local terms energy: -155.538314 where: bonds (distance) C4'-P energy: -38.925 bonds (distance) P-C4' energy: -13.095 flat angles C4'-P-C4' energy: -34.931 flat angles P-C4'-P energy: -24.829 tors. eta vs tors. theta energy: -43.757 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 484 Temperature: 1.300000 Total energy: -538.592709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.592709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.592709 (E_RNA) where: Base-Base interactions energy: -386.018 where: short stacking energy: -142.626 Base-Backbone interact. energy: 1.139 local terms energy: -153.713837 where: bonds (distance) C4'-P energy: -39.103 bonds (distance) P-C4' energy: -14.501 flat angles C4'-P-C4' energy: -35.874 flat angles P-C4'-P energy: -26.699 tors. eta vs tors. theta energy: -37.537 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 484 Temperature: 1.350000 Total energy: -534.154897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.154897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.154897 (E_RNA) where: Base-Base interactions energy: -384.833 where: short stacking energy: -145.824 Base-Backbone interact. energy: 3.246 local terms energy: -152.568613 where: bonds (distance) C4'-P energy: -36.353 bonds (distance) P-C4' energy: -14.501 flat angles C4'-P-C4' energy: -34.527 flat angles P-C4'-P energy: -23.087 tors. eta vs tors. theta energy: -44.100 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 485 Temperature: 0.900000 Total energy: -559.439664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.439664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.439664 (E_RNA) where: Base-Base interactions energy: -399.610 where: short stacking energy: -150.083 Base-Backbone interact. energy: 1.399 local terms energy: -161.228512 where: bonds (distance) C4'-P energy: -39.405 bonds (distance) P-C4' energy: -15.160 flat angles C4'-P-C4' energy: -34.661 flat angles P-C4'-P energy: -27.927 tors. eta vs tors. theta energy: -44.076 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 485 Temperature: 0.950000 Total energy: -556.222196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.222196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.222196 (E_RNA) where: Base-Base interactions energy: -393.541 where: short stacking energy: -156.548 Base-Backbone interact. energy: 1.415 local terms energy: -164.096832 where: bonds (distance) C4'-P energy: -39.760 bonds (distance) P-C4' energy: -14.286 flat angles C4'-P-C4' energy: -35.515 flat angles P-C4'-P energy: -29.207 tors. eta vs tors. theta energy: -45.328 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 485 Temperature: 1.000000 Total energy: -559.489393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.489393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.489393 (E_RNA) where: Base-Base interactions energy: -402.042 where: short stacking energy: -155.544 Base-Backbone interact. energy: 0.445 local terms energy: -157.892038 where: bonds (distance) C4'-P energy: -36.519 bonds (distance) P-C4' energy: -15.399 flat angles C4'-P-C4' energy: -33.699 flat angles P-C4'-P energy: -29.291 tors. eta vs tors. theta energy: -42.984 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 485 Temperature: 1.050000 Total energy: -562.429430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.429430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.429430 (E_RNA) where: Base-Base interactions energy: -399.174 where: short stacking energy: -154.194 Base-Backbone interact. energy: -0.096 local terms energy: -163.159688 where: bonds (distance) C4'-P energy: -39.521 bonds (distance) P-C4' energy: -15.163 flat angles C4'-P-C4' energy: -36.572 flat angles P-C4'-P energy: -28.878 tors. eta vs tors. theta energy: -43.026 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 485 Temperature: 1.100000 Total energy: -543.645289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.645289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.645289 (E_RNA) where: Base-Base interactions energy: -385.825 where: short stacking energy: -146.628 Base-Backbone interact. energy: 0.648 local terms energy: -158.468196 where: bonds (distance) C4'-P energy: -38.320 bonds (distance) P-C4' energy: -13.427 flat angles C4'-P-C4' energy: -35.997 flat angles P-C4'-P energy: -27.476 tors. eta vs tors. theta energy: -43.249 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 485 Temperature: 1.150000 Total energy: -549.985904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.985904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.985904 (E_RNA) where: Base-Base interactions energy: -394.153 where: short stacking energy: -153.163 Base-Backbone interact. energy: 1.414 local terms energy: -157.246607 where: bonds (distance) C4'-P energy: -39.103 bonds (distance) P-C4' energy: -14.290 flat angles C4'-P-C4' energy: -35.652 flat angles P-C4'-P energy: -26.522 tors. eta vs tors. theta energy: -41.680 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 485 Temperature: 1.200000 Total energy: -541.141514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.141514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.141514 (E_RNA) where: Base-Base interactions energy: -382.377 where: short stacking energy: -143.086 Base-Backbone interact. energy: 1.353 local terms energy: -160.117355 where: bonds (distance) C4'-P energy: -39.868 bonds (distance) P-C4' energy: -15.160 flat angles C4'-P-C4' energy: -36.235 flat angles P-C4'-P energy: -28.266 tors. eta vs tors. theta energy: -40.589 Dist. restrs. and SS energy: 0.000 (S_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: -550.739670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.739670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.739670 (E_RNA) where: Base-Base interactions energy: -392.939 where: short stacking energy: -153.960 Base-Backbone interact. energy: 1.296 local terms energy: -159.096512 where: bonds (distance) C4'-P energy: -38.721 bonds (distance) P-C4' energy: -13.660 flat angles C4'-P-C4' energy: -35.035 flat angles P-C4'-P energy: -27.970 tors. eta vs tors. theta energy: -43.711 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 485 Temperature: 1.300000 Total energy: -546.059330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.059330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.059330 (E_RNA) where: Base-Base interactions energy: -388.759 where: short stacking energy: -151.978 Base-Backbone interact. energy: 1.447 local terms energy: -158.747672 where: bonds (distance) C4'-P energy: -36.113 bonds (distance) P-C4' energy: -15.160 flat angles C4'-P-C4' energy: -34.636 flat angles P-C4'-P energy: -29.044 tors. eta vs tors. theta energy: -43.795 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 485 Temperature: 1.350000 Total energy: -547.146410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.146410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.146410 (E_RNA) where: Base-Base interactions energy: -387.836 where: short stacking energy: -150.791 Base-Backbone interact. energy: 1.315 local terms energy: -160.625700 where: bonds (distance) C4'-P energy: -39.760 bonds (distance) P-C4' energy: -15.414 flat angles C4'-P-C4' energy: -34.626 flat angles P-C4'-P energy: -27.947 tors. eta vs tors. theta energy: -42.879 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 486 Temperature: 0.900000 Total energy: -560.066330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.066330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.066330 (E_RNA) where: Base-Base interactions energy: -398.731 where: short stacking energy: -154.300 Base-Backbone interact. energy: 1.202 local terms energy: -162.537752 where: bonds (distance) C4'-P energy: -38.891 bonds (distance) P-C4' energy: -14.930 flat angles C4'-P-C4' energy: -35.473 flat angles P-C4'-P energy: -29.838 tors. eta vs tors. theta energy: -43.405 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 486 Temperature: 0.950000 Total energy: -561.559682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.559682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.559682 (E_RNA) where: Base-Base interactions energy: -403.079 where: short stacking energy: -145.837 Base-Backbone interact. energy: 0.244 local terms energy: -158.724752 where: bonds (distance) C4'-P energy: -40.100 bonds (distance) P-C4' energy: -15.163 flat angles C4'-P-C4' energy: -33.962 flat angles P-C4'-P energy: -27.650 tors. eta vs tors. theta energy: -41.850 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 486 Temperature: 1.000000 Total energy: -559.953147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.953147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.953147 (E_RNA) where: Base-Base interactions energy: -398.922 where: short stacking energy: -154.595 Base-Backbone interact. energy: 0.433 local terms energy: -161.463717 where: bonds (distance) C4'-P energy: -39.868 bonds (distance) P-C4' energy: -14.169 flat angles C4'-P-C4' energy: -36.230 flat angles P-C4'-P energy: -28.414 tors. eta vs tors. theta energy: -42.782 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 486 Temperature: 1.050000 Total energy: -551.416817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.416817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.416817 (E_RNA) where: Base-Base interactions energy: -393.420 where: short stacking energy: -148.639 Base-Backbone interact. energy: 1.428 local terms energy: -159.425105 where: bonds (distance) C4'-P energy: -39.645 bonds (distance) P-C4' energy: -13.163 flat angles C4'-P-C4' energy: -36.063 flat angles P-C4'-P energy: -27.549 tors. eta vs tors. theta energy: -43.005 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 486 Temperature: 1.100000 Total energy: -551.287019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.287019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.287019 (E_RNA) where: Base-Base interactions energy: -395.738 where: short stacking energy: -154.657 Base-Backbone interact. energy: 1.415 local terms energy: -156.964554 where: bonds (distance) C4'-P energy: -37.707 bonds (distance) P-C4' energy: -14.089 flat angles C4'-P-C4' energy: -35.459 flat angles P-C4'-P energy: -27.800 tors. eta vs tors. theta energy: -41.910 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 486 Temperature: 1.150000 Total energy: -541.240575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.240575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.240575 (E_RNA) where: Base-Base interactions energy: -383.823 where: short stacking energy: -148.195 Base-Backbone interact. energy: 1.096 local terms energy: -158.513899 where: bonds (distance) C4'-P energy: -37.719 bonds (distance) P-C4' energy: -15.163 flat angles C4'-P-C4' energy: -36.854 flat angles P-C4'-P energy: -28.011 tors. eta vs tors. theta energy: -40.767 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 486 Temperature: 1.200000 Total energy: -543.007498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.007498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.007498 (E_RNA) where: Base-Base interactions energy: -391.186 where: short stacking energy: -143.040 Base-Backbone interact. energy: 1.286 local terms energy: -153.108005 where: bonds (distance) C4'-P energy: -39.645 bonds (distance) P-C4' energy: -14.734 flat angles C4'-P-C4' energy: -31.532 flat angles P-C4'-P energy: -29.032 tors. eta vs tors. theta energy: -38.165 Dist. restrs. and SS energy: 0.000 (S_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: 486 Temperature: 1.250000 Total energy: -542.046056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.046056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.046056 (E_RNA) where: Base-Base interactions energy: -386.914 where: short stacking energy: -148.372 Base-Backbone interact. energy: 1.418 local terms energy: -156.550220 where: bonds (distance) C4'-P energy: -38.772 bonds (distance) P-C4' energy: -14.381 flat angles C4'-P-C4' energy: -34.275 flat angles P-C4'-P energy: -28.013 tors. eta vs tors. theta energy: -41.110 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 486 Temperature: 1.300000 Total energy: -541.046264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.046264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.046264 (E_RNA) where: Base-Base interactions energy: -385.755 where: short stacking energy: -147.084 Base-Backbone interact. energy: 3.308 local terms energy: -158.598984 where: bonds (distance) C4'-P energy: -37.381 bonds (distance) P-C4' energy: -14.114 flat angles C4'-P-C4' energy: -35.248 flat angles P-C4'-P energy: -28.460 tors. eta vs tors. theta energy: -43.396 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 486 Temperature: 1.350000 Total energy: -545.664493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.664493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.664493 (E_RNA) where: Base-Base interactions energy: -391.068 where: short stacking energy: -149.941 Base-Backbone interact. energy: 1.395 local terms energy: -155.990884 where: bonds (distance) C4'-P energy: -38.659 bonds (distance) P-C4' energy: -14.054 flat angles C4'-P-C4' energy: -33.088 flat angles P-C4'-P energy: -28.835 tors. eta vs tors. theta energy: -41.355 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 487 Temperature: 0.900000 Total energy: -557.188702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.188702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.188702 (E_RNA) where: Base-Base interactions energy: -397.761 where: short stacking energy: -155.460 Base-Backbone interact. energy: 0.183 local terms energy: -159.610590 where: bonds (distance) C4'-P energy: -39.147 bonds (distance) P-C4' energy: -14.730 flat angles C4'-P-C4' energy: -34.412 flat angles P-C4'-P energy: -27.415 tors. eta vs tors. theta energy: -43.906 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 487 Temperature: 0.950000 Total energy: -558.182894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.182894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.182894 (E_RNA) where: Base-Base interactions energy: -397.055 where: short stacking energy: -155.221 Base-Backbone interact. energy: 1.451 local terms energy: -162.578862 where: bonds (distance) C4'-P energy: -39.003 bonds (distance) P-C4' energy: -13.881 flat angles C4'-P-C4' energy: -36.765 flat angles P-C4'-P energy: -29.323 tors. eta vs tors. theta energy: -43.607 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 487 Temperature: 1.000000 Total energy: -550.394638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.394638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.394638 (E_RNA) where: Base-Base interactions energy: -392.184 where: short stacking energy: -148.859 Base-Backbone interact. energy: 1.449 local terms energy: -159.660356 where: bonds (distance) C4'-P energy: -38.730 bonds (distance) P-C4' energy: -15.392 flat angles C4'-P-C4' energy: -34.948 flat angles P-C4'-P energy: -27.935 tors. eta vs tors. theta energy: -42.656 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 487 Temperature: 1.050000 Total energy: -550.698489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.698489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.698489 (E_RNA) where: Base-Base interactions energy: -392.423 where: short stacking energy: -150.802 Base-Backbone interact. energy: 1.436 local terms energy: -159.711367 where: bonds (distance) C4'-P energy: -38.047 bonds (distance) P-C4' energy: -15.163 flat angles C4'-P-C4' energy: -36.285 flat angles P-C4'-P energy: -27.666 tors. eta vs tors. theta energy: -42.550 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 487 Temperature: 1.100000 Total energy: -546.798868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.798868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.798868 (E_RNA) where: Base-Base interactions energy: -391.990 where: short stacking energy: -144.911 Base-Backbone interact. energy: 1.444 local terms energy: -156.252634 where: bonds (distance) C4'-P energy: -38.154 bonds (distance) P-C4' energy: -15.389 flat angles C4'-P-C4' energy: -34.219 flat angles P-C4'-P energy: -27.963 tors. eta vs tors. theta energy: -40.527 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 487 Temperature: 1.150000 Total energy: -546.528342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.528342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.528342 (E_RNA) where: Base-Base interactions energy: -393.241 where: short stacking energy: -141.836 Base-Backbone interact. energy: 0.264 local terms energy: -153.552044 where: bonds (distance) C4'-P energy: -36.966 bonds (distance) P-C4' energy: -15.392 flat angles C4'-P-C4' energy: -31.190 flat angles P-C4'-P energy: -29.458 tors. eta vs tors. theta energy: -40.545 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 487 Temperature: 1.200000 Total energy: -541.507584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.507584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.507584 (E_RNA) where: Base-Base interactions energy: -392.658 where: short stacking energy: -140.756 Base-Backbone interact. energy: 1.442 local terms energy: -150.291259 where: bonds (distance) C4'-P energy: -37.070 bonds (distance) P-C4' energy: -13.620 flat angles C4'-P-C4' energy: -33.882 flat angles P-C4'-P energy: -26.892 tors. eta vs tors. theta energy: -38.827 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 487 Temperature: 1.250000 Total energy: -546.592264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.592264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.592264 (E_RNA) where: Base-Base interactions energy: -391.607 where: short stacking energy: -153.730 Base-Backbone interact. energy: 1.439 local terms energy: -156.424296 where: bonds (distance) C4'-P energy: -38.158 bonds (distance) P-C4' energy: -14.878 flat angles C4'-P-C4' energy: -35.025 flat angles P-C4'-P energy: -26.743 tors. eta vs tors. theta energy: -41.620 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 487 Temperature: 1.300000 Total energy: -545.230205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.230205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.230205 (E_RNA) where: Base-Base interactions energy: -390.781 where: short stacking energy: -146.193 Base-Backbone interact. energy: 1.439 local terms energy: -155.888313 where: bonds (distance) C4'-P energy: -37.620 bonds (distance) P-C4' energy: -15.417 flat angles C4'-P-C4' energy: -36.510 flat angles P-C4'-P energy: -26.104 tors. eta vs tors. theta energy: -40.237 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 487 Temperature: 1.350000 Total energy: -535.761541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.761541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.761541 (E_RNA) where: Base-Base interactions energy: -381.064 where: short stacking energy: -147.387 Base-Backbone interact. energy: 3.181 local terms energy: -157.878396 where: bonds (distance) C4'-P energy: -39.405 bonds (distance) P-C4' energy: -12.983 flat angles C4'-P-C4' energy: -35.725 flat angles P-C4'-P energy: -27.652 tors. eta vs tors. theta energy: -42.114 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 488 Temperature: 0.900000 Total energy: -556.042655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.042655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.042655 (E_RNA) where: Base-Base interactions energy: -394.213 where: short stacking energy: -150.903 Base-Backbone interact. energy: 1.449 local terms energy: -163.278477 where: bonds (distance) C4'-P energy: -39.273 bonds (distance) P-C4' energy: -15.184 flat angles C4'-P-C4' energy: -36.469 flat angles P-C4'-P energy: -29.562 tors. eta vs tors. theta energy: -42.791 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 488 Temperature: 0.950000 Total energy: -556.138409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.138409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.138409 (E_RNA) where: Base-Base interactions energy: -395.864 where: short stacking energy: -153.276 Base-Backbone interact. energy: 1.408 local terms energy: -161.682573 where: bonds (distance) C4'-P energy: -38.614 bonds (distance) P-C4' energy: -14.501 flat angles C4'-P-C4' energy: -36.220 flat angles P-C4'-P energy: -29.936 tors. eta vs tors. theta energy: -42.412 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 488 Temperature: 1.000000 Total energy: -553.411296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.411296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.411296 (E_RNA) where: Base-Base interactions energy: -393.829 where: short stacking energy: -153.633 Base-Backbone interact. energy: 1.344 local terms energy: -160.925544 where: bonds (distance) C4'-P energy: -39.992 bonds (distance) P-C4' energy: -14.346 flat angles C4'-P-C4' energy: -34.914 flat angles P-C4'-P energy: -28.948 tors. eta vs tors. theta energy: -42.724 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 488 Temperature: 1.050000 Total energy: -555.586455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.586455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.586455 (E_RNA) where: Base-Base interactions energy: -395.597 where: short stacking energy: -148.922 Base-Backbone interact. energy: 1.445 local terms energy: -161.434506 where: bonds (distance) C4'-P energy: -39.263 bonds (distance) P-C4' energy: -14.504 flat angles C4'-P-C4' energy: -34.718 flat angles P-C4'-P energy: -29.610 tors. eta vs tors. theta energy: -43.340 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 488 Temperature: 1.100000 Total energy: -539.584639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.584639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.584639 (E_RNA) where: Base-Base interactions energy: -384.553 where: short stacking energy: -145.974 Base-Backbone interact. energy: 1.292 local terms energy: -156.322785 where: bonds (distance) C4'-P energy: -39.760 bonds (distance) P-C4' energy: -14.730 flat angles C4'-P-C4' energy: -32.439 flat angles P-C4'-P energy: -29.018 tors. eta vs tors. theta energy: -40.375 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 488 Temperature: 1.150000 Total energy: -552.809004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.809004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.809004 (E_RNA) where: Base-Base interactions energy: -394.862 where: short stacking energy: -152.706 Base-Backbone interact. energy: 1.392 local terms energy: -159.338508 where: bonds (distance) C4'-P energy: -39.255 bonds (distance) P-C4' energy: -14.734 flat angles C4'-P-C4' energy: -35.533 flat angles P-C4'-P energy: -27.739 tors. eta vs tors. theta energy: -42.077 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 488 Temperature: 1.200000 Total energy: -552.267206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.267206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.267206 (E_RNA) where: Base-Base interactions energy: -395.484 where: short stacking energy: -153.676 Base-Backbone interact. energy: 1.205 local terms energy: -157.988633 where: bonds (distance) C4'-P energy: -37.293 bonds (distance) P-C4' energy: -14.706 flat angles C4'-P-C4' energy: -34.301 flat angles P-C4'-P energy: -27.706 tors. eta vs tors. theta energy: -43.983 Dist. restrs. and SS energy: 0.000 (S_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: 488 Temperature: 1.250000 Total energy: -539.612101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.612101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.612101 (E_RNA) where: Base-Base interactions energy: -382.892 where: short stacking energy: -144.788 Base-Backbone interact. energy: 1.421 local terms energy: -158.141093 where: bonds (distance) C4'-P energy: -39.031 bonds (distance) P-C4' energy: -14.955 flat angles C4'-P-C4' energy: -34.124 flat angles P-C4'-P energy: -28.956 tors. eta vs tors. theta energy: -41.074 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 488 Temperature: 1.300000 Total energy: -537.549054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.549054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.549054 (E_RNA) where: Base-Base interactions energy: -387.593 where: short stacking energy: -139.476 Base-Backbone interact. energy: 1.446 local terms energy: -151.401424 where: bonds (distance) C4'-P energy: -36.581 bonds (distance) P-C4' energy: -14.476 flat angles C4'-P-C4' energy: -35.350 flat angles P-C4'-P energy: -27.410 tors. eta vs tors. theta energy: -37.585 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 488 Temperature: 1.350000 Total energy: -539.586081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.586081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.586081 (E_RNA) where: Base-Base interactions energy: -382.983 where: short stacking energy: -145.702 Base-Backbone interact. energy: 1.444 local terms energy: -158.047271 where: bonds (distance) C4'-P energy: -35.686 bonds (distance) P-C4' energy: -14.350 flat angles C4'-P-C4' energy: -35.656 flat angles P-C4'-P energy: -28.741 tors. eta vs tors. theta energy: -43.614 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 489 Temperature: 0.900000 Total energy: -551.616798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.616798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.616798 (E_RNA) where: Base-Base interactions energy: -390.479 where: short stacking energy: -150.084 Base-Backbone interact. energy: 1.451 local terms energy: -162.588837 where: bonds (distance) C4'-P energy: -39.922 bonds (distance) P-C4' energy: -14.741 flat angles C4'-P-C4' energy: -34.578 flat angles P-C4'-P energy: -29.145 tors. eta vs tors. theta energy: -44.203 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 489 Temperature: 0.950000 Total energy: -551.185037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.185037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.185037 (E_RNA) where: Base-Base interactions energy: -392.260 where: short stacking energy: -150.440 Base-Backbone interact. energy: 0.995 local terms energy: -159.920284 where: bonds (distance) C4'-P energy: -39.367 bonds (distance) P-C4' energy: -14.706 flat angles C4'-P-C4' energy: -35.885 flat angles P-C4'-P energy: -26.946 tors. eta vs tors. theta energy: -43.016 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 489 Temperature: 1.000000 Total energy: -557.728570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.728570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.728570 (E_RNA) where: Base-Base interactions energy: -397.386 where: short stacking energy: -153.417 Base-Backbone interact. energy: 1.446 local terms energy: -161.787883 where: bonds (distance) C4'-P energy: -39.405 bonds (distance) P-C4' energy: -15.392 flat angles C4'-P-C4' energy: -35.827 flat angles P-C4'-P energy: -28.536 tors. eta vs tors. theta energy: -42.628 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 489 Temperature: 1.050000 Total energy: -557.669156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.669156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.669156 (E_RNA) where: Base-Base interactions energy: -396.754 where: short stacking energy: -151.374 Base-Backbone interact. energy: 1.418 local terms energy: -162.333606 where: bonds (distance) C4'-P energy: -39.699 bonds (distance) P-C4' energy: -15.392 flat angles C4'-P-C4' energy: -35.950 flat angles P-C4'-P energy: -29.838 tors. eta vs tors. theta energy: -41.455 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 489 Temperature: 1.100000 Total energy: -544.822179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.822179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.822179 (E_RNA) where: Base-Base interactions energy: -391.583 where: short stacking energy: -142.017 Base-Backbone interact. energy: 1.417 local terms energy: -154.655838 where: bonds (distance) C4'-P energy: -39.868 bonds (distance) P-C4' energy: -13.402 flat angles C4'-P-C4' energy: -33.606 flat angles P-C4'-P energy: -28.288 tors. eta vs tors. theta energy: -39.492 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 489 Temperature: 1.150000 Total energy: -551.129631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.129631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.129631 (E_RNA) where: Base-Base interactions energy: -395.420 where: short stacking energy: -153.226 Base-Backbone interact. energy: 1.453 local terms energy: -157.162804 where: bonds (distance) C4'-P energy: -38.987 bonds (distance) P-C4' energy: -15.653 flat angles C4'-P-C4' energy: -33.991 flat angles P-C4'-P energy: -26.324 tors. eta vs tors. theta energy: -42.207 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 489 Temperature: 1.200000 Total energy: -552.825133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.825133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.825133 (E_RNA) where: Base-Base interactions energy: -392.374 where: short stacking energy: -151.320 Base-Backbone interact. energy: 1.449 local terms energy: -161.900363 where: bonds (distance) C4'-P energy: -39.885 bonds (distance) P-C4' energy: -14.050 flat angles C4'-P-C4' energy: -36.578 flat angles P-C4'-P energy: -28.242 tors. eta vs tors. theta energy: -43.146 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 489 Temperature: 1.250000 Total energy: -538.186839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.186839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.186839 (E_RNA) where: Base-Base interactions energy: -386.517 where: short stacking energy: -146.251 Base-Backbone interact. energy: 1.403 local terms energy: -153.073067 where: bonds (distance) C4'-P energy: -37.716 bonds (distance) P-C4' energy: -11.564 flat angles C4'-P-C4' energy: -35.427 flat angles P-C4'-P energy: -27.321 tors. eta vs tors. theta energy: -41.045 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 489 Temperature: 1.300000 Total energy: -538.243147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.243147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.243147 (E_RNA) where: Base-Base interactions energy: -387.004 where: short stacking energy: -144.759 Base-Backbone interact. energy: 1.449 local terms energy: -152.688138 where: bonds (distance) C4'-P energy: -37.302 bonds (distance) P-C4' energy: -15.650 flat angles C4'-P-C4' energy: -33.463 flat angles P-C4'-P energy: -27.183 tors. eta vs tors. theta energy: -39.091 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 489 Temperature: 1.350000 Total energy: -545.831713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.831713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.831713 (E_RNA) where: Base-Base interactions energy: -387.169 where: short stacking energy: -149.543 Base-Backbone interact. energy: 1.407 local terms energy: -160.070275 where: bonds (distance) C4'-P energy: -39.661 bonds (distance) P-C4' energy: -15.181 flat angles C4'-P-C4' energy: -35.412 flat angles P-C4'-P energy: -26.296 tors. eta vs tors. theta energy: -43.520 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 490 Temperature: 0.900000 Total energy: -554.222475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.222475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.222475 (E_RNA) where: Base-Base interactions energy: -396.781 where: short stacking energy: -150.394 Base-Backbone interact. energy: 1.428 local terms energy: -158.868644 where: bonds (distance) C4'-P energy: -39.599 bonds (distance) P-C4' energy: -15.414 flat angles C4'-P-C4' energy: -36.344 flat angles P-C4'-P energy: -27.105 tors. eta vs tors. theta energy: -40.407 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 490 Temperature: 0.950000 Total energy: -558.500512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.500512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.500512 (E_RNA) where: Base-Base interactions energy: -397.376 where: short stacking energy: -152.529 Base-Backbone interact. energy: 1.094 local terms energy: -162.218058 where: bonds (distance) C4'-P energy: -39.397 bonds (distance) P-C4' energy: -14.948 flat angles C4'-P-C4' energy: -36.221 flat angles P-C4'-P energy: -28.515 tors. eta vs tors. theta energy: -43.137 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 490 Temperature: 1.000000 Total energy: -556.652716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.652716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.652716 (E_RNA) where: Base-Base interactions energy: -397.825 where: short stacking energy: -154.140 Base-Backbone interact. energy: 1.454 local terms energy: -160.282058 where: bonds (distance) C4'-P energy: -40.108 bonds (distance) P-C4' energy: -14.283 flat angles C4'-P-C4' energy: -36.093 flat angles P-C4'-P energy: -27.802 tors. eta vs tors. theta energy: -41.996 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 490 Temperature: 1.050000 Total energy: -560.744300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.744300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.744300 (E_RNA) where: Base-Base interactions energy: -399.583 where: short stacking energy: -154.054 Base-Backbone interact. energy: 1.453 local terms energy: -162.614144 where: bonds (distance) C4'-P energy: -39.049 bonds (distance) P-C4' energy: -15.160 flat angles C4'-P-C4' energy: -36.710 flat angles P-C4'-P energy: -29.268 tors. eta vs tors. theta energy: -42.428 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 490 Temperature: 1.100000 Total energy: -551.502837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.502837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.502837 (E_RNA) where: Base-Base interactions energy: -399.102 where: short stacking energy: -145.339 Base-Backbone interact. energy: 1.357 local terms energy: -153.757710 where: bonds (distance) C4'-P energy: -37.335 bonds (distance) P-C4' energy: -15.396 flat angles C4'-P-C4' energy: -33.366 flat angles P-C4'-P energy: -28.411 tors. eta vs tors. theta energy: -39.249 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 490 Temperature: 1.150000 Total energy: -543.323290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.323290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.323290 (E_RNA) where: Base-Base interactions energy: -386.247 where: short stacking energy: -145.027 Base-Backbone interact. energy: 1.438 local terms energy: -158.513899 where: bonds (distance) C4'-P energy: -37.662 bonds (distance) P-C4' energy: -14.741 flat angles C4'-P-C4' energy: -36.301 flat angles P-C4'-P energy: -29.322 tors. eta vs tors. theta energy: -40.489 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 490 Temperature: 1.200000 Total energy: -551.932846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.932846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.932846 (E_RNA) where: Base-Base interactions energy: -393.943 where: short stacking energy: -155.696 Base-Backbone interact. energy: 1.457 local terms energy: -159.446913 where: bonds (distance) C4'-P energy: -36.958 bonds (distance) P-C4' energy: -14.973 flat angles C4'-P-C4' energy: -36.170 flat angles P-C4'-P energy: -26.457 tors. eta vs tors. theta energy: -44.889 Dist. restrs. and SS energy: 0.000 (S_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: -546.661153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.661153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.661153 (E_RNA) where: Base-Base interactions energy: -388.538 where: short stacking energy: -153.656 Base-Backbone interact. energy: 3.280 local terms energy: -161.403755 where: bonds (distance) C4'-P energy: -39.876 bonds (distance) P-C4' energy: -14.923 flat angles C4'-P-C4' energy: -36.044 flat angles P-C4'-P energy: -27.241 tors. eta vs tors. theta energy: -43.318 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 490 Temperature: 1.300000 Total energy: -544.273179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.273179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.273179 (E_RNA) where: Base-Base interactions energy: -385.337 where: short stacking energy: -150.716 Base-Backbone interact. energy: 1.456 local terms energy: -160.391293 where: bonds (distance) C4'-P energy: -39.289 bonds (distance) P-C4' energy: -14.902 flat angles C4'-P-C4' energy: -33.469 flat angles P-C4'-P energy: -27.022 tors. eta vs tors. theta energy: -45.709 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 490 Temperature: 1.350000 Total energy: -540.267551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.267551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.267551 (E_RNA) where: Base-Base interactions energy: -382.166 where: short stacking energy: -143.316 Base-Backbone interact. energy: 2.562 local terms energy: -160.662982 where: bonds (distance) C4'-P energy: -39.512 bonds (distance) P-C4' energy: -15.421 flat angles C4'-P-C4' energy: -36.150 flat angles P-C4'-P energy: -28.869 tors. eta vs tors. theta energy: -40.712 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 491 Temperature: 0.900000 Total energy: -559.797061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.797061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.797061 (E_RNA) where: Base-Base interactions energy: -399.592 where: short stacking energy: -152.489 Base-Backbone interact. energy: 1.449 local terms energy: -161.654553 where: bonds (distance) C4'-P energy: -39.984 bonds (distance) P-C4' energy: -13.793 flat angles C4'-P-C4' energy: -35.446 flat angles P-C4'-P energy: -28.587 tors. eta vs tors. theta energy: -43.844 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 491 Temperature: 0.950000 Total energy: -556.352129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.352129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.352129 (E_RNA) where: Base-Base interactions energy: -392.684 where: short stacking energy: -154.979 Base-Backbone interact. energy: 0.789 local terms energy: -164.457434 where: bonds (distance) C4'-P energy: -40.100 bonds (distance) P-C4' energy: -14.455 flat angles C4'-P-C4' energy: -35.060 flat angles P-C4'-P energy: -29.647 tors. eta vs tors. theta energy: -45.196 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 491 Temperature: 1.000000 Total energy: -548.020756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.020756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.020756 (E_RNA) where: Base-Base interactions energy: -391.352 where: short stacking energy: -147.382 Base-Backbone interact. energy: 1.457 local terms energy: -158.126007 where: bonds (distance) C4'-P energy: -37.940 bonds (distance) P-C4' energy: -15.163 flat angles C4'-P-C4' energy: -35.864 flat angles P-C4'-P energy: -27.316 tors. eta vs tors. theta energy: -41.843 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 491 Temperature: 1.050000 Total energy: -548.241483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.241483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.241483 (E_RNA) where: Base-Base interactions energy: -389.940 where: short stacking energy: -153.615 Base-Backbone interact. energy: 1.329 local terms energy: -159.630092 where: bonds (distance) C4'-P energy: -38.907 bonds (distance) P-C4' energy: -15.389 flat angles C4'-P-C4' energy: -35.619 flat angles P-C4'-P energy: -28.610 tors. eta vs tors. theta energy: -41.105 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 491 Temperature: 1.100000 Total energy: -561.642831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.642831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.642831 (E_RNA) where: Base-Base interactions energy: -404.827 where: short stacking energy: -152.388 Base-Backbone interact. energy: 1.788 local terms energy: -158.604167 where: bonds (distance) C4'-P energy: -39.227 bonds (distance) P-C4' energy: -14.184 flat angles C4'-P-C4' energy: -34.312 flat angles P-C4'-P energy: -28.429 tors. eta vs tors. theta energy: -42.452 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 491 Temperature: 1.150000 Total energy: -543.243047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.243047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.243047 (E_RNA) where: Base-Base interactions energy: -388.274 where: short stacking energy: -149.010 Base-Backbone interact. energy: 1.446 local terms energy: -156.414683 where: bonds (distance) C4'-P energy: -38.055 bonds (distance) P-C4' energy: -15.389 flat angles C4'-P-C4' energy: -34.845 flat angles P-C4'-P energy: -27.948 tors. eta vs tors. theta energy: -40.178 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 491 Temperature: 1.200000 Total energy: -553.744260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.744260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.744260 (E_RNA) where: Base-Base interactions energy: -395.469 where: short stacking energy: -152.428 Base-Backbone interact. energy: -0.252 local terms energy: -158.022709 where: bonds (distance) C4'-P energy: -38.457 bonds (distance) P-C4' energy: -12.335 flat angles C4'-P-C4' energy: -35.127 flat angles P-C4'-P energy: -28.906 tors. eta vs tors. theta energy: -43.199 Dist. restrs. and SS energy: 0.000 (S_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: 491 Temperature: 1.250000 Total energy: -544.344942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.344942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.344942 (E_RNA) where: Base-Base interactions energy: -391.632 where: short stacking energy: -143.540 Base-Backbone interact. energy: 0.639 local terms energy: -153.351711 where: bonds (distance) C4'-P energy: -36.288 bonds (distance) P-C4' energy: -14.963 flat angles C4'-P-C4' energy: -34.532 flat angles P-C4'-P energy: -28.497 tors. eta vs tors. theta energy: -39.072 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 491 Temperature: 1.300000 Total energy: -544.623898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.623898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.623898 (E_RNA) where: Base-Base interactions energy: -387.883 where: short stacking energy: -151.537 Base-Backbone interact. energy: 1.456 local terms energy: -158.196191 where: bonds (distance) C4'-P energy: -36.900 bonds (distance) P-C4' energy: -15.424 flat angles C4'-P-C4' energy: -36.506 flat angles P-C4'-P energy: -23.274 tors. eta vs tors. theta energy: -46.093 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 491 Temperature: 1.350000 Total energy: -543.755372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.755372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.755372 (E_RNA) where: Base-Base interactions energy: -393.461 where: short stacking energy: -147.543 Base-Backbone interact. energy: 1.420 local terms energy: -151.713904 where: bonds (distance) C4'-P energy: -37.083 bonds (distance) P-C4' energy: -13.194 flat angles C4'-P-C4' energy: -34.432 flat angles P-C4'-P energy: -23.304 tors. eta vs tors. theta energy: -43.702 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 492 Temperature: 0.900000 Total energy: -557.067277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.067277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.067277 (E_RNA) where: Base-Base interactions energy: -398.490 where: short stacking energy: -153.451 Base-Backbone interact. energy: 0.510 local terms energy: -159.087854 where: bonds (distance) C4'-P energy: -39.263 bonds (distance) P-C4' energy: -15.657 flat angles C4'-P-C4' energy: -33.658 flat angles P-C4'-P energy: -27.105 tors. eta vs tors. theta energy: -43.404 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 492 Temperature: 0.950000 Total energy: -557.442023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.442023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.442023 (E_RNA) where: Base-Base interactions energy: -396.007 where: short stacking energy: -152.059 Base-Backbone interact. energy: 0.126 local terms energy: -161.561278 where: bonds (distance) C4'-P energy: -39.599 bonds (distance) P-C4' energy: -15.163 flat angles C4'-P-C4' energy: -34.609 flat angles P-C4'-P energy: -28.471 tors. eta vs tors. theta energy: -43.718 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 492 Temperature: 1.000000 Total energy: -550.879885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.879885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.879885 (E_RNA) where: Base-Base interactions energy: -389.626 where: short stacking energy: -148.719 Base-Backbone interact. energy: 1.455 local terms energy: -162.708857 where: bonds (distance) C4'-P energy: -39.752 bonds (distance) P-C4' energy: -15.399 flat angles C4'-P-C4' energy: -34.418 flat angles P-C4'-P energy: -29.513 tors. eta vs tors. theta energy: -43.626 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 492 Temperature: 1.050000 Total energy: -554.173892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.173892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.173892 (E_RNA) where: Base-Base interactions energy: -393.183 where: short stacking energy: -154.447 Base-Backbone interact. energy: 1.235 local terms energy: -162.225852 where: bonds (distance) C4'-P energy: -39.868 bonds (distance) P-C4' energy: -15.417 flat angles C4'-P-C4' energy: -34.821 flat angles P-C4'-P energy: -27.457 tors. eta vs tors. theta energy: -44.662 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 492 Temperature: 1.100000 Total energy: -550.559495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.559495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.559495 (E_RNA) where: Base-Base interactions energy: -393.362 where: short stacking energy: -152.600 Base-Backbone interact. energy: 1.363 local terms energy: -158.561303 where: bonds (distance) C4'-P energy: -38.279 bonds (distance) P-C4' energy: -14.352 flat angles C4'-P-C4' energy: -36.112 flat angles P-C4'-P energy: -25.980 tors. eta vs tors. theta energy: -43.838 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 492 Temperature: 1.150000 Total energy: -553.380024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.380024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.380024 (E_RNA) where: Base-Base interactions energy: -396.163 where: short stacking energy: -147.890 Base-Backbone interact. energy: 0.897 local terms energy: -158.114004 where: bonds (distance) C4'-P energy: -37.992 bonds (distance) P-C4' energy: -15.421 flat angles C4'-P-C4' energy: -35.092 flat angles P-C4'-P energy: -28.179 tors. eta vs tors. theta energy: -41.431 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 492 Temperature: 1.200000 Total energy: -546.853948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.853948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.853948 (E_RNA) where: Base-Base interactions energy: -390.755 where: short stacking energy: -144.977 Base-Backbone interact. energy: 1.262 local terms energy: -157.361597 where: bonds (distance) C4'-P energy: -39.760 bonds (distance) P-C4' energy: -13.603 flat angles C4'-P-C4' energy: -34.678 flat angles P-C4'-P energy: -27.574 tors. eta vs tors. theta energy: -41.746 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. 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: -559.305314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.305314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.305314 (E_RNA) where: Base-Base interactions energy: -399.663 where: short stacking energy: -153.502 Base-Backbone interact. energy: 0.905 local terms energy: -160.547840 where: bonds (distance) C4'-P energy: -38.258 bonds (distance) P-C4' energy: -14.286 flat angles C4'-P-C4' energy: -36.097 flat angles P-C4'-P energy: -28.561 tors. eta vs tors. theta energy: -43.346 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 492 Temperature: 1.300000 Total energy: -548.469324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.469324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.469324 (E_RNA) where: Base-Base interactions energy: -390.692 where: short stacking energy: -151.023 Base-Backbone interact. energy: 1.427 local terms energy: -159.204568 where: bonds (distance) C4'-P energy: -38.544 bonds (distance) P-C4' energy: -14.498 flat angles C4'-P-C4' energy: -34.619 flat angles P-C4'-P energy: -29.070 tors. eta vs tors. theta energy: -42.474 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 492 Temperature: 1.350000 Total energy: -534.867320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.867320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.867320 (E_RNA) where: Base-Base interactions energy: -380.920 where: short stacking energy: -142.477 Base-Backbone interact. energy: 1.405 local terms energy: -155.353002 where: bonds (distance) C4'-P energy: -39.023 bonds (distance) P-C4' energy: -13.663 flat angles C4'-P-C4' energy: -36.047 flat angles P-C4'-P energy: -28.003 tors. eta vs tors. theta energy: -38.618 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 493 Temperature: 0.900000 Total energy: -562.771906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.771906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.771906 (E_RNA) where: Base-Base interactions energy: -401.155 where: short stacking energy: -154.396 Base-Backbone interact. energy: 0.327 local terms energy: -161.944144 where: bonds (distance) C4'-P energy: -39.227 bonds (distance) P-C4' energy: -14.350 flat angles C4'-P-C4' energy: -36.009 flat angles P-C4'-P energy: -29.725 tors. eta vs tors. theta energy: -42.634 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 493 Temperature: 0.950000 Total energy: -553.239884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.239884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.239884 (E_RNA) where: Base-Base interactions energy: -393.780 where: short stacking energy: -148.854 Base-Backbone interact. energy: 1.434 local terms energy: -160.894799 where: bonds (distance) C4'-P energy: -39.335 bonds (distance) P-C4' energy: -13.936 flat angles C4'-P-C4' energy: -36.067 flat angles P-C4'-P energy: -29.642 tors. eta vs tors. theta energy: -41.915 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 493 Temperature: 1.000000 Total energy: -552.277341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.277341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.277341 (E_RNA) where: Base-Base interactions energy: -392.082 where: short stacking energy: -151.965 Base-Backbone interact. energy: 1.443 local terms energy: -161.638065 where: bonds (distance) C4'-P energy: -39.255 bonds (distance) P-C4' energy: -14.967 flat angles C4'-P-C4' energy: -35.795 flat angles P-C4'-P energy: -26.433 tors. eta vs tors. theta energy: -45.189 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 493 Temperature: 1.050000 Total energy: -558.432308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.432308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.432308 (E_RNA) where: Base-Base interactions energy: -395.259 where: short stacking energy: -156.689 Base-Backbone interact. energy: 1.143 local terms energy: -164.316222 where: bonds (distance) C4'-P energy: -39.359 bonds (distance) P-C4' energy: -14.144 flat angles C4'-P-C4' energy: -36.811 flat angles P-C4'-P energy: -27.878 tors. eta vs tors. theta energy: -46.124 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 493 Temperature: 1.100000 Total energy: -547.019471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.019471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.019471 (E_RNA) where: Base-Base interactions energy: -389.021 where: short stacking energy: -150.697 Base-Backbone interact. energy: 0.363 local terms energy: -158.361187 where: bonds (distance) C4'-P energy: -35.889 bonds (distance) P-C4' energy: -15.396 flat angles C4'-P-C4' energy: -35.217 flat angles P-C4'-P energy: -27.845 tors. eta vs tors. theta energy: -44.014 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 493 Temperature: 1.150000 Total energy: -547.068668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.068668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.068668 (E_RNA) where: Base-Base interactions energy: -394.813 where: short stacking energy: -148.542 Base-Backbone interact. energy: 2.851 local terms energy: -155.106659 where: bonds (distance) C4'-P energy: -36.581 bonds (distance) P-C4' energy: -13.194 flat angles C4'-P-C4' energy: -35.266 flat angles P-C4'-P energy: -27.865 tors. eta vs tors. theta energy: -42.201 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 493 Temperature: 1.200000 Total energy: -553.674283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.674283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.674283 (E_RNA) where: Base-Base interactions energy: -394.512 where: short stacking energy: -147.890 Base-Backbone interact. energy: 1.454 local terms energy: -160.616425 where: bonds (distance) C4'-P energy: -39.521 bonds (distance) P-C4' energy: -15.188 flat angles C4'-P-C4' energy: -36.726 flat angles P-C4'-P energy: -29.643 tors. eta vs tors. theta energy: -39.539 Dist. restrs. and SS energy: 0.000 (S_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: 493 Temperature: 1.250000 Total energy: -548.089815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.089815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.089815 (E_RNA) where: Base-Base interactions energy: -392.523 where: short stacking energy: -144.339 Base-Backbone interact. energy: 1.336 local terms energy: -156.902455 where: bonds (distance) C4'-P energy: -39.131 bonds (distance) P-C4' energy: -15.181 flat angles C4'-P-C4' energy: -34.883 flat angles P-C4'-P energy: -27.293 tors. eta vs tors. theta energy: -40.415 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 493 Temperature: 1.300000 Total energy: -543.663140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.663140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.663140 (E_RNA) where: Base-Base interactions energy: -388.221 where: short stacking energy: -147.165 Base-Backbone interact. energy: 2.265 local terms energy: -157.707013 where: bonds (distance) C4'-P energy: -39.165 bonds (distance) P-C4' energy: -13.405 flat angles C4'-P-C4' energy: -34.738 flat angles P-C4'-P energy: -29.030 tors. eta vs tors. theta energy: -41.369 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 493 Temperature: 1.350000 Total energy: -536.931626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.931626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.931626 (E_RNA) where: Base-Base interactions energy: -384.585 where: short stacking energy: -147.544 Base-Backbone interact. energy: 1.434 local terms energy: -153.780624 where: bonds (distance) C4'-P energy: -39.157 bonds (distance) P-C4' energy: -14.280 flat angles C4'-P-C4' energy: -36.131 flat angles P-C4'-P energy: -27.144 tors. eta vs tors. theta energy: -37.069 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 494 Temperature: 0.900000 Total energy: -557.180301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.180301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.180301 (E_RNA) where: Base-Base interactions energy: -393.183 where: short stacking energy: -155.670 Base-Backbone interact. energy: 1.454 local terms energy: -165.451758 where: bonds (distance) C4'-P energy: -39.173 bonds (distance) P-C4' energy: -14.737 flat angles C4'-P-C4' energy: -36.332 flat angles P-C4'-P energy: -29.146 tors. eta vs tors. theta energy: -46.063 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 494 Temperature: 0.950000 Total energy: -563.459323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.459323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.459323 (E_RNA) where: Base-Base interactions energy: -403.732 where: short stacking energy: -154.490 Base-Backbone interact. energy: 1.433 local terms energy: -161.160780 where: bonds (distance) C4'-P energy: -39.591 bonds (distance) P-C4' energy: -14.930 flat angles C4'-P-C4' energy: -35.103 flat angles P-C4'-P energy: -29.221 tors. eta vs tors. theta energy: -42.315 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 494 Temperature: 1.000000 Total energy: -557.531230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.531230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.531230 (E_RNA) where: Base-Base interactions energy: -394.843 where: short stacking energy: -156.418 Base-Backbone interact. energy: 0.902 local terms energy: -163.590774 where: bonds (distance) C4'-P energy: -39.031 bonds (distance) P-C4' energy: -15.647 flat angles C4'-P-C4' energy: -34.701 flat angles P-C4'-P energy: -27.337 tors. eta vs tors. theta energy: -46.875 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 494 Temperature: 1.050000 Total energy: -548.908306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.908306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.908306 (E_RNA) where: Base-Base interactions energy: -395.808 where: short stacking energy: -145.731 Base-Backbone interact. energy: 1.434 local terms energy: -154.534359 where: bonds (distance) C4'-P energy: -38.730 bonds (distance) P-C4' energy: -13.835 flat angles C4'-P-C4' energy: -36.147 flat angles P-C4'-P energy: -27.687 tors. eta vs tors. theta energy: -38.136 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 494 Temperature: 1.100000 Total energy: -541.642351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.642351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.642351 (E_RNA) where: Base-Base interactions energy: -387.282 where: short stacking energy: -146.451 Base-Backbone interact. energy: 1.405 local terms energy: -155.765337 where: bonds (distance) C4'-P energy: -39.876 bonds (distance) P-C4' energy: -15.135 flat angles C4'-P-C4' energy: -33.581 flat angles P-C4'-P energy: -25.619 tors. eta vs tors. theta energy: -41.554 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 494 Temperature: 1.150000 Total energy: -549.780177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.780177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.780177 (E_RNA) where: Base-Base interactions energy: -390.155 where: short stacking energy: -152.206 Base-Backbone interact. energy: 1.398 local terms energy: -161.023138 where: bonds (distance) C4'-P energy: -38.031 bonds (distance) P-C4' energy: -14.923 flat angles C4'-P-C4' energy: -35.763 flat angles P-C4'-P energy: -27.527 tors. eta vs tors. theta energy: -44.779 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 494 Temperature: 1.200000 Total energy: -542.758579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.758579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.758579 (E_RNA) where: Base-Base interactions energy: -386.423 where: short stacking energy: -150.468 Base-Backbone interact. energy: 1.362 local terms energy: -157.697095 where: bonds (distance) C4'-P energy: -37.583 bonds (distance) P-C4' energy: -15.160 flat angles C4'-P-C4' energy: -32.663 flat angles P-C4'-P energy: -28.018 tors. eta vs tors. theta energy: -44.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 494 Temperature: 1.250000 Total energy: -549.341498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.341498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.341498 (E_RNA) where: Base-Base interactions energy: -391.707 where: short stacking energy: -153.042 Base-Backbone interact. energy: 0.935 local terms energy: -158.569291 where: bonds (distance) C4'-P energy: -38.742 bonds (distance) P-C4' energy: -11.459 flat angles C4'-P-C4' energy: -34.810 flat angles P-C4'-P energy: -29.404 tors. eta vs tors. theta energy: -44.155 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 494 Temperature: 1.300000 Total energy: -542.582693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.582693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.582693 (E_RNA) where: Base-Base interactions energy: -391.707 where: short stacking energy: -145.950 Base-Backbone interact. energy: 1.448 local terms energy: -152.323938 where: bonds (distance) C4'-P energy: -38.411 bonds (distance) P-C4' energy: -13.598 flat angles C4'-P-C4' energy: -33.837 flat angles P-C4'-P energy: -29.205 tors. eta vs tors. theta energy: -37.272 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 494 Temperature: 1.350000 Total energy: -547.585268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.585268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.585268 (E_RNA) where: Base-Base interactions energy: -389.919 where: short stacking energy: -155.093 Base-Backbone interact. energy: 1.359 local terms energy: -159.025128 where: bonds (distance) C4'-P energy: -38.891 bonds (distance) P-C4' energy: -12.715 flat angles C4'-P-C4' energy: -35.734 flat angles P-C4'-P energy: -28.205 tors. eta vs tors. theta energy: -43.479 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 495 Temperature: 0.900000 Total energy: -557.585711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.585711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.585711 (E_RNA) where: Base-Base interactions energy: -402.921 where: short stacking energy: -152.201 Base-Backbone interact. energy: 1.720 local terms energy: -156.384612 where: bonds (distance) C4'-P energy: -37.807 bonds (distance) P-C4' energy: -14.480 flat angles C4'-P-C4' energy: -33.985 flat angles P-C4'-P energy: -28.374 tors. eta vs tors. theta energy: -41.739 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 495 Temperature: 0.950000 Total energy: -554.554993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.554993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.554993 (E_RNA) where: Base-Base interactions energy: -395.662 where: short stacking energy: -148.435 Base-Backbone interact. energy: 1.502 local terms energy: -160.394721 where: bonds (distance) C4'-P energy: -39.289 bonds (distance) P-C4' energy: -14.923 flat angles C4'-P-C4' energy: -35.800 flat angles P-C4'-P energy: -26.745 tors. eta vs tors. theta energy: -43.637 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 495 Temperature: 1.000000 Total energy: -555.577312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.577312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.577312 (E_RNA) where: Base-Base interactions energy: -395.983 where: short stacking energy: -152.648 Base-Backbone interact. energy: 1.422 local terms energy: -161.017031 where: bonds (distance) C4'-P energy: -39.219 bonds (distance) P-C4' energy: -15.156 flat angles C4'-P-C4' energy: -34.513 flat angles P-C4'-P energy: -28.049 tors. eta vs tors. theta energy: -44.080 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 495 Temperature: 1.050000 Total energy: -548.244131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.244131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.244131 (E_RNA) where: Base-Base interactions energy: -388.770 where: short stacking energy: -152.479 Base-Backbone interact. energy: 1.456 local terms energy: -160.929923 where: bonds (distance) C4'-P energy: -38.510 bonds (distance) P-C4' energy: -13.427 flat angles C4'-P-C4' energy: -36.535 flat angles P-C4'-P energy: -27.750 tors. eta vs tors. theta energy: -44.709 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 495 Temperature: 1.100000 Total energy: -548.562463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.562463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.562463 (E_RNA) where: Base-Base interactions energy: -391.185 where: short stacking energy: -151.513 Base-Backbone interact. energy: 1.380 local terms energy: -158.757348 where: bonds (distance) C4'-P energy: -38.527 bonds (distance) P-C4' energy: -15.647 flat angles C4'-P-C4' energy: -34.994 flat angles P-C4'-P energy: -28.585 tors. eta vs tors. theta energy: -41.005 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 495 Temperature: 1.150000 Total energy: -546.883992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.883992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.883992 (E_RNA) where: Base-Base interactions energy: -391.088 where: short stacking energy: -146.052 Base-Backbone interact. energy: 1.265 local terms energy: -157.061214 where: bonds (distance) C4'-P energy: -39.777 bonds (distance) P-C4' energy: -14.730 flat angles C4'-P-C4' energy: -36.200 flat angles P-C4'-P energy: -25.810 tors. eta vs tors. theta energy: -40.544 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 495 Temperature: 1.200000 Total energy: -548.500866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.500866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.500866 (E_RNA) where: Base-Base interactions energy: -392.437 where: short stacking energy: -151.174 Base-Backbone interact. energy: 1.275 local terms energy: -157.338383 where: bonds (distance) C4'-P energy: -36.317 bonds (distance) P-C4' energy: -14.353 flat angles C4'-P-C4' energy: -35.542 flat angles P-C4'-P energy: -28.938 tors. eta vs tors. theta energy: -42.188 Dist. restrs. and SS energy: 0.000 (S_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: -543.569389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.569389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.569389 (E_RNA) where: Base-Base interactions energy: -388.086 where: short stacking energy: -149.681 Base-Backbone interact. energy: 0.505 local terms energy: -155.987847 where: bonds (distance) C4'-P energy: -38.602 bonds (distance) P-C4' energy: -15.156 flat angles C4'-P-C4' energy: -35.442 flat angles P-C4'-P energy: -25.843 tors. eta vs tors. theta energy: -40.945 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 495 Temperature: 1.300000 Total energy: -541.202145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.202145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.202145 (E_RNA) where: Base-Base interactions energy: -385.452 where: short stacking energy: -146.368 Base-Backbone interact. energy: 1.445 local terms energy: -157.195134 where: bonds (distance) C4'-P energy: -39.876 bonds (distance) P-C4' energy: -14.089 flat angles C4'-P-C4' energy: -35.882 flat angles P-C4'-P energy: -23.632 tors. eta vs tors. theta energy: -43.716 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 495 Temperature: 1.350000 Total energy: -546.792606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.792606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.792606 (E_RNA) where: Base-Base interactions energy: -390.888 where: short stacking energy: -148.757 Base-Backbone interact. energy: 1.431 local terms energy: -157.335651 where: bonds (distance) C4'-P energy: -38.845 bonds (distance) P-C4' energy: -12.328 flat angles C4'-P-C4' energy: -34.801 flat angles P-C4'-P energy: -27.922 tors. eta vs tors. theta energy: -43.440 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 496 Temperature: 0.900000 Total energy: -563.255583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.255583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.255583 (E_RNA) where: Base-Base interactions energy: -403.676 where: short stacking energy: -156.301 Base-Backbone interact. energy: 1.453 local terms energy: -161.032421 where: bonds (distance) C4'-P energy: -39.876 bonds (distance) P-C4' energy: -13.930 flat angles C4'-P-C4' energy: -35.244 flat angles P-C4'-P energy: -27.683 tors. eta vs tors. theta energy: -44.300 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 496 Temperature: 0.950000 Total energy: -552.653950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.653950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.653950 (E_RNA) where: Base-Base interactions energy: -394.655 where: short stacking energy: -149.947 Base-Backbone interact. energy: 1.362 local terms energy: -159.360795 where: bonds (distance) C4'-P energy: -38.933 bonds (distance) P-C4' energy: -14.967 flat angles C4'-P-C4' energy: -35.221 flat angles P-C4'-P energy: -28.845 tors. eta vs tors. theta energy: -41.395 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 496 Temperature: 1.000000 Total energy: -561.791706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.791706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.791706 (E_RNA) where: Base-Base interactions energy: -402.205 where: short stacking energy: -148.934 Base-Backbone interact. energy: 1.399 local terms energy: -160.985638 where: bonds (distance) C4'-P energy: -39.351 bonds (distance) P-C4' energy: -14.902 flat angles C4'-P-C4' energy: -34.090 flat angles P-C4'-P energy: -28.968 tors. eta vs tors. theta energy: -43.675 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 496 Temperature: 1.050000 Total energy: -549.715641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.715641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.715641 (E_RNA) where: Base-Base interactions energy: -388.320 where: short stacking energy: -148.448 Base-Backbone interact. energy: 0.764 local terms energy: -162.159112 where: bonds (distance) C4'-P energy: -39.537 bonds (distance) P-C4' energy: -15.417 flat angles C4'-P-C4' energy: -35.528 flat angles P-C4'-P energy: -28.534 tors. eta vs tors. theta energy: -43.143 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 496 Temperature: 1.100000 Total energy: -562.250168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.250168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.250168 (E_RNA) where: Base-Base interactions energy: -412.059 where: short stacking energy: -150.408 Base-Backbone interact. energy: 2.031 local terms energy: -152.222871 where: bonds (distance) C4'-P energy: -38.444 bonds (distance) P-C4' energy: -9.977 flat angles C4'-P-C4' energy: -35.431 flat angles P-C4'-P energy: -26.814 tors. eta vs tors. theta energy: -41.556 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 496 Temperature: 1.150000 Total energy: -552.833005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.833005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.833005 (E_RNA) where: Base-Base interactions energy: -394.230 where: short stacking energy: -148.710 Base-Backbone interact. energy: 1.751 local terms energy: -160.354288 where: bonds (distance) C4'-P energy: -38.924 bonds (distance) P-C4' energy: -15.653 flat angles C4'-P-C4' energy: -35.268 flat angles P-C4'-P energy: -29.332 tors. eta vs tors. theta energy: -41.177 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 496 Temperature: 1.200000 Total energy: -537.526396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.526396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.526396 (E_RNA) where: Base-Base interactions energy: -378.212 where: short stacking energy: -144.728 Base-Backbone interact. energy: 1.293 local terms energy: -160.607408 where: bonds (distance) C4'-P energy: -40.108 bonds (distance) P-C4' energy: -15.414 flat angles C4'-P-C4' energy: -35.094 flat angles P-C4'-P energy: -29.358 tors. eta vs tors. theta energy: -40.634 Dist. restrs. and SS energy: 0.000 (S_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: 496 Temperature: 1.250000 Total energy: -542.610457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.610457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.610457 (E_RNA) where: Base-Base interactions energy: -387.614 where: short stacking energy: -152.470 Base-Backbone interact. energy: 1.457 local terms energy: -156.452807 where: bonds (distance) C4'-P energy: -38.680 bonds (distance) P-C4' energy: -14.741 flat angles C4'-P-C4' energy: -33.819 flat angles P-C4'-P energy: -28.606 tors. eta vs tors. theta energy: -40.607 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 496 Temperature: 1.300000 Total energy: -550.531120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.531120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.531120 (E_RNA) where: Base-Base interactions energy: -389.314 where: short stacking energy: -148.534 Base-Backbone interact. energy: 1.449 local terms energy: -162.666922 where: bonds (distance) C4'-P energy: -39.467 bonds (distance) P-C4' energy: -13.635 flat angles C4'-P-C4' energy: -35.954 flat angles P-C4'-P energy: -28.608 tors. eta vs tors. theta energy: -45.003 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 496 Temperature: 1.350000 Total energy: -532.646253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.646253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.646253 (E_RNA) where: Base-Base interactions energy: -378.674 where: short stacking energy: -145.752 Base-Backbone interact. energy: 1.098 local terms energy: -155.069761 where: bonds (distance) C4'-P energy: -39.459 bonds (distance) P-C4' energy: -14.709 flat angles C4'-P-C4' energy: -35.320 flat angles P-C4'-P energy: -28.887 tors. eta vs tors. theta energy: -36.695 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 497 Temperature: 0.900000 Total energy: -556.773013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.773013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.773013 (E_RNA) where: Base-Base interactions energy: -397.979 where: short stacking energy: -153.183 Base-Backbone interact. energy: 0.401 local terms energy: -159.194711 where: bonds (distance) C4'-P energy: -39.173 bonds (distance) P-C4' energy: -14.734 flat angles C4'-P-C4' energy: -35.007 flat angles P-C4'-P energy: -25.756 tors. eta vs tors. theta energy: -44.525 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 497 Temperature: 0.950000 Total energy: -560.660185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.660185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.660185 (E_RNA) where: Base-Base interactions energy: -402.596 where: short stacking energy: -146.414 Base-Backbone interact. energy: 0.546 local terms energy: -158.610462 where: bonds (distance) C4'-P energy: -39.165 bonds (distance) P-C4' energy: -14.641 flat angles C4'-P-C4' energy: -33.574 flat angles P-C4'-P energy: -28.637 tors. eta vs tors. theta energy: -42.594 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 497 Temperature: 1.000000 Total energy: -548.708114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.708114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.708114 (E_RNA) where: Base-Base interactions energy: -389.790 where: short stacking energy: -149.882 Base-Backbone interact. energy: 1.400 local terms energy: -160.318173 where: bonds (distance) C4'-P energy: -39.048 bonds (distance) P-C4' energy: -15.184 flat angles C4'-P-C4' energy: -36.133 flat angles P-C4'-P energy: -27.554 tors. eta vs tors. theta energy: -42.398 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 497 Temperature: 1.050000 Total energy: -565.867626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.867626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.867626 (E_RNA) where: Base-Base interactions energy: -409.836 where: short stacking energy: -154.302 Base-Backbone interact. energy: 2.060 local terms energy: -158.092086 where: bonds (distance) C4'-P energy: -37.876 bonds (distance) P-C4' energy: -15.650 flat angles C4'-P-C4' energy: -35.091 flat angles P-C4'-P energy: -28.842 tors. eta vs tors. theta energy: -40.633 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 497 Temperature: 1.100000 Total energy: -553.331781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.331781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.331781 (E_RNA) where: Base-Base interactions energy: -394.557 where: short stacking energy: -152.417 Base-Backbone interact. energy: 0.944 local terms energy: -159.719019 where: bonds (distance) C4'-P energy: -37.574 bonds (distance) P-C4' energy: -15.653 flat angles C4'-P-C4' energy: -36.455 flat angles P-C4'-P energy: -25.867 tors. eta vs tors. theta energy: -44.168 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 497 Temperature: 1.150000 Total energy: -548.205986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.205986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.205986 (E_RNA) where: Base-Base interactions energy: -388.322 where: short stacking energy: -145.404 Base-Backbone interact. energy: 0.918 local terms energy: -160.802217 where: bonds (distance) C4'-P energy: -39.351 bonds (distance) P-C4' energy: -12.678 flat angles C4'-P-C4' energy: -36.581 flat angles P-C4'-P energy: -28.853 tors. eta vs tors. theta energy: -43.339 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 497 Temperature: 1.200000 Total energy: -541.897079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.897079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.897079 (E_RNA) where: Base-Base interactions energy: -384.706 where: short stacking energy: -148.968 Base-Backbone interact. energy: 1.203 local terms energy: -158.393495 where: bonds (distance) C4'-P energy: -38.187 bonds (distance) P-C4' energy: -14.089 flat angles C4'-P-C4' energy: -35.344 flat angles P-C4'-P energy: -28.451 tors. eta vs tors. theta energy: -42.323 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. 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: -555.758448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.758448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.758448 (E_RNA) where: Base-Base interactions energy: -395.838 where: short stacking energy: -145.908 Base-Backbone interact. energy: 1.212 local terms energy: -161.132666 where: bonds (distance) C4'-P energy: -39.219 bonds (distance) P-C4' energy: -14.877 flat angles C4'-P-C4' energy: -36.173 flat angles P-C4'-P energy: -27.890 tors. eta vs tors. theta energy: -42.974 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 497 Temperature: 1.300000 Total energy: -551.195917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.195917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.195917 (E_RNA) where: Base-Base interactions energy: -395.589 where: short stacking energy: -153.420 Base-Backbone interact. energy: 1.449 local terms energy: -157.055389 where: bonds (distance) C4'-P energy: -35.356 bonds (distance) P-C4' energy: -14.970 flat angles C4'-P-C4' energy: -36.164 flat angles P-C4'-P energy: -27.715 tors. eta vs tors. theta energy: -42.851 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 497 Temperature: 1.350000 Total energy: -543.066933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.066933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.066933 (E_RNA) where: Base-Base interactions energy: -388.847 where: short stacking energy: -150.977 Base-Backbone interact. energy: 1.443 local terms energy: -155.662994 where: bonds (distance) C4'-P energy: -35.566 bonds (distance) P-C4' energy: -14.923 flat angles C4'-P-C4' energy: -36.078 flat angles P-C4'-P energy: -28.373 tors. eta vs tors. theta energy: -40.722 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 498 Temperature: 0.900000 Total energy: -560.234762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.234762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.234762 (E_RNA) where: Base-Base interactions energy: -403.301 where: short stacking energy: -147.430 Base-Backbone interact. energy: 1.314 local terms energy: -158.247785 where: bonds (distance) C4'-P energy: -38.783 bonds (distance) P-C4' energy: -15.392 flat angles C4'-P-C4' energy: -32.543 flat angles P-C4'-P energy: -28.870 tors. eta vs tors. theta energy: -42.658 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 498 Temperature: 0.950000 Total energy: -558.566006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.566006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.566006 (E_RNA) where: Base-Base interactions energy: -398.476 where: short stacking energy: -154.878 Base-Backbone interact. energy: 1.416 local terms energy: -161.505606 where: bonds (distance) C4'-P energy: -39.066 bonds (distance) P-C4' energy: -15.414 flat angles C4'-P-C4' energy: -32.032 flat angles P-C4'-P energy: -30.084 tors. eta vs tors. theta energy: -44.910 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 498 Temperature: 1.000000 Total energy: -559.052444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.052444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.052444 (E_RNA) where: Base-Base interactions energy: -404.430 where: short stacking energy: -145.628 Base-Backbone interact. energy: 1.329 local terms energy: -155.950969 where: bonds (distance) C4'-P energy: -38.730 bonds (distance) P-C4' energy: -14.930 flat angles C4'-P-C4' energy: -34.078 flat angles P-C4'-P energy: -28.078 tors. eta vs tors. theta energy: -40.135 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 498 Temperature: 1.050000 Total energy: -556.993330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.993330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.993330 (E_RNA) where: Base-Base interactions energy: -396.768 where: short stacking energy: -148.456 Base-Backbone interact. energy: 0.908 local terms energy: -161.133054 where: bonds (distance) C4'-P energy: -39.413 bonds (distance) P-C4' energy: -14.927 flat angles C4'-P-C4' energy: -35.482 flat angles P-C4'-P energy: -29.045 tors. eta vs tors. theta energy: -42.266 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 498 Temperature: 1.100000 Total energy: -549.795532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.795532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.795532 (E_RNA) where: Base-Base interactions energy: -390.769 where: short stacking energy: -154.492 Base-Backbone interact. energy: 1.405 local terms energy: -160.431593 where: bonds (distance) C4'-P energy: -36.316 bonds (distance) P-C4' energy: -15.424 flat angles C4'-P-C4' energy: -35.853 flat angles P-C4'-P energy: -28.419 tors. eta vs tors. theta energy: -44.420 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 498 Temperature: 1.150000 Total energy: -543.856699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.856699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.856699 (E_RNA) where: Base-Base interactions energy: -391.965 where: short stacking energy: -145.105 Base-Backbone interact. energy: 1.367 local terms energy: -153.258201 where: bonds (distance) C4'-P energy: -38.961 bonds (distance) P-C4' energy: -14.923 flat angles C4'-P-C4' energy: -35.407 flat angles P-C4'-P energy: -25.141 tors. eta vs tors. theta energy: -38.826 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 498 Temperature: 1.200000 Total energy: -544.012167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.012167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.012167 (E_RNA) where: Base-Base interactions energy: -388.269 where: short stacking energy: -146.671 Base-Backbone interact. energy: 1.448 local terms energy: -157.191227 where: bonds (distance) C4'-P energy: -39.219 bonds (distance) P-C4' energy: -14.694 flat angles C4'-P-C4' energy: -35.137 flat angles P-C4'-P energy: -24.564 tors. eta vs tors. theta energy: -43.578 Dist. restrs. and SS energy: 0.000 (S_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: 498 Temperature: 1.250000 Total energy: -542.440735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.440735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.440735 (E_RNA) where: Base-Base interactions energy: -385.843 where: short stacking energy: -150.185 Base-Backbone interact. energy: 1.414 local terms energy: -158.011409 where: bonds (distance) C4'-P energy: -38.076 bonds (distance) P-C4' energy: -14.977 flat angles C4'-P-C4' energy: -36.294 flat angles P-C4'-P energy: -27.655 tors. eta vs tors. theta energy: -41.009 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 498 Temperature: 1.300000 Total energy: -547.666749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.666749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.666749 (E_RNA) where: Base-Base interactions energy: -389.450 where: short stacking energy: -150.264 Base-Backbone interact. energy: 1.373 local terms energy: -159.589667 where: bonds (distance) C4'-P energy: -38.510 bonds (distance) P-C4' energy: -14.480 flat angles C4'-P-C4' energy: -34.946 flat angles P-C4'-P energy: -27.017 tors. eta vs tors. theta energy: -44.637 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 498 Temperature: 1.350000 Total energy: -537.534709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.534709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.534709 (E_RNA) where: Base-Base interactions energy: -384.496 where: short stacking energy: -150.481 Base-Backbone interact. energy: 1.284 local terms energy: -154.322637 where: bonds (distance) C4'-P energy: -39.147 bonds (distance) P-C4' energy: -13.138 flat angles C4'-P-C4' energy: -34.619 flat angles P-C4'-P energy: -24.547 tors. eta vs tors. theta energy: -42.872 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 499 Temperature: 0.900000 Total energy: -561.519296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.519296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.519296 (E_RNA) where: Base-Base interactions energy: -400.960 where: short stacking energy: -154.792 Base-Backbone interact. energy: 0.240 local terms energy: -160.799418 where: bonds (distance) C4'-P energy: -38.271 bonds (distance) P-C4' energy: -15.184 flat angles C4'-P-C4' energy: -35.428 flat angles P-C4'-P energy: -28.701 tors. eta vs tors. theta energy: -43.215 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 499 Temperature: 0.950000 Total energy: -561.890718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.890718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.890718 (E_RNA) where: Base-Base interactions energy: -403.421 where: short stacking energy: -148.377 Base-Backbone interact. energy: 1.967 local terms energy: -160.437234 where: bonds (distance) C4'-P energy: -39.583 bonds (distance) P-C4' energy: -15.166 flat angles C4'-P-C4' energy: -35.276 flat angles P-C4'-P energy: -29.226 tors. eta vs tors. theta energy: -41.187 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 499 Temperature: 1.000000 Total energy: -558.409717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.409717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.409717 (E_RNA) where: Base-Base interactions energy: -396.392 where: short stacking energy: -150.833 Base-Backbone interact. energy: 0.026 local terms energy: -162.044061 where: bonds (distance) C4'-P energy: -39.868 bonds (distance) P-C4' energy: -14.356 flat angles C4'-P-C4' energy: -36.656 flat angles P-C4'-P energy: -27.799 tors. eta vs tors. theta energy: -43.365 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 499 Temperature: 1.050000 Total energy: -560.442034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.442034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.442034 (E_RNA) where: Base-Base interactions energy: -400.129 where: short stacking energy: -148.455 Base-Backbone interact. energy: 1.360 local terms energy: -161.672416 where: bonds (distance) C4'-P energy: -39.111 bonds (distance) P-C4' energy: -14.881 flat angles C4'-P-C4' energy: -35.974 flat angles P-C4'-P energy: -29.423 tors. eta vs tors. theta energy: -42.283 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 499 Temperature: 1.100000 Total energy: -551.613703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.613703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.613703 (E_RNA) where: Base-Base interactions energy: -394.083 where: short stacking energy: -153.126 Base-Backbone interact. energy: 1.613 local terms energy: -159.143120 where: bonds (distance) C4'-P energy: -38.622 bonds (distance) P-C4' energy: -14.022 flat angles C4'-P-C4' energy: -36.269 flat angles P-C4'-P energy: -27.337 tors. eta vs tors. theta energy: -42.893 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 499 Temperature: 1.150000 Total energy: -541.019754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.019754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.019754 (E_RNA) where: Base-Base interactions energy: -382.365 where: short stacking energy: -146.143 Base-Backbone interact. energy: 1.301 local terms energy: -159.956188 where: bonds (distance) C4'-P energy: -39.760 bonds (distance) P-C4' energy: -13.627 flat angles C4'-P-C4' energy: -34.518 flat angles P-C4'-P energy: -29.458 tors. eta vs tors. theta energy: -42.593 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 499 Temperature: 1.200000 Total energy: -548.334110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.334110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.334110 (E_RNA) where: Base-Base interactions energy: -388.700 where: short stacking energy: -153.396 Base-Backbone interact. energy: 1.133 local terms energy: -160.767797 where: bonds (distance) C4'-P energy: -38.366 bonds (distance) P-C4' energy: -15.392 flat angles C4'-P-C4' energy: -36.092 flat angles P-C4'-P energy: -26.355 tors. eta vs tors. theta energy: -44.563 Dist. restrs. and SS energy: 0.000 (S_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: 499 Temperature: 1.250000 Total energy: -548.019562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.019562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.019562 (E_RNA) where: Base-Base interactions energy: -389.152 where: short stacking energy: -153.833 Base-Backbone interact. energy: 2.589 local terms energy: -161.456188 where: bonds (distance) C4'-P energy: -37.255 bonds (distance) P-C4' energy: -15.396 flat angles C4'-P-C4' energy: -35.876 flat angles P-C4'-P energy: -26.484 tors. eta vs tors. theta energy: -46.446 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 499 Temperature: 1.300000 Total energy: -549.257622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.257622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.257622 (E_RNA) where: Base-Base interactions energy: -396.823 where: short stacking energy: -147.311 Base-Backbone interact. energy: 0.845 local terms energy: -153.279601 where: bonds (distance) C4'-P energy: -37.656 bonds (distance) P-C4' energy: -11.567 flat angles C4'-P-C4' energy: -35.351 flat angles P-C4'-P energy: -27.489 tors. eta vs tors. theta energy: -41.216 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 499 Temperature: 1.350000 Total energy: -544.143022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.143022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.143022 (E_RNA) where: Base-Base interactions energy: -387.305 where: short stacking energy: -149.309 Base-Backbone interact. energy: 0.048 local terms energy: -156.886325 where: bonds (distance) C4'-P energy: -39.111 bonds (distance) P-C4' energy: -14.927 flat angles C4'-P-C4' energy: -36.328 flat angles P-C4'-P energy: -27.148 tors. eta vs tors. theta energy: -39.372 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 500 Temperature: 0.900000 Total energy: -560.787845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.787845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.787845 (E_RNA) where: Base-Base interactions energy: -396.899 where: short stacking energy: -157.800 Base-Backbone interact. energy: 1.413 local terms energy: -165.301166 where: bonds (distance) C4'-P energy: -39.876 bonds (distance) P-C4' energy: -14.734 flat angles C4'-P-C4' energy: -35.900 flat angles P-C4'-P energy: -28.952 tors. eta vs tors. theta energy: -45.839 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 500 Temperature: 0.950000 Total energy: -560.088784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.088784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.088784 (E_RNA) where: Base-Base interactions energy: -398.867 where: short stacking energy: -153.933 Base-Backbone interact. energy: 0.820 local terms energy: -162.042449 where: bonds (distance) C4'-P energy: -39.367 bonds (distance) P-C4' energy: -15.399 flat angles C4'-P-C4' energy: -34.958 flat angles P-C4'-P energy: -28.745 tors. eta vs tors. theta energy: -43.573 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 500 Temperature: 1.000000 Total energy: -561.766373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.766373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.766373 (E_RNA) where: Base-Base interactions energy: -401.782 where: short stacking energy: -154.812 Base-Backbone interact. energy: 0.769 local terms energy: -160.754143 where: bonds (distance) C4'-P energy: -39.173 bonds (distance) P-C4' energy: -14.934 flat angles C4'-P-C4' energy: -36.452 flat angles P-C4'-P energy: -27.292 tors. eta vs tors. theta energy: -42.904 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 500 Temperature: 1.050000 Total energy: -556.060556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.060556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.060556 (E_RNA) where: Base-Base interactions energy: -394.716 where: short stacking energy: -151.828 Base-Backbone interact. energy: 1.436 local terms energy: -162.780524 where: bonds (distance) C4'-P energy: -39.628 bonds (distance) P-C4' energy: -14.114 flat angles C4'-P-C4' energy: -36.012 flat angles P-C4'-P energy: -29.570 tors. eta vs tors. theta energy: -43.457 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 500 Temperature: 1.100000 Total energy: -552.072515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.072515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.072515 (E_RNA) where: Base-Base interactions energy: -396.972 where: short stacking energy: -147.749 Base-Backbone interact. energy: 1.690 local terms energy: -156.790395 where: bonds (distance) C4'-P energy: -39.074 bonds (distance) P-C4' energy: -13.310 flat angles C4'-P-C4' energy: -33.667 flat angles P-C4'-P energy: -29.803 tors. eta vs tors. theta energy: -40.936 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 500 Temperature: 1.150000 Total energy: -544.558191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.558191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.558191 (E_RNA) where: Base-Base interactions energy: -387.583 where: short stacking energy: -151.946 Base-Backbone interact. energy: 1.354 local terms energy: -158.329604 where: bonds (distance) C4'-P energy: -39.868 bonds (distance) P-C4' energy: -11.816 flat angles C4'-P-C4' energy: -35.043 flat angles P-C4'-P energy: -29.124 tors. eta vs tors. theta energy: -42.478 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 500 Temperature: 1.200000 Total energy: -550.633693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.633693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.633693 (E_RNA) where: Base-Base interactions energy: -391.771 where: short stacking energy: -151.318 Base-Backbone interact. energy: 1.328 local terms energy: -160.190914 where: bonds (distance) C4'-P energy: -37.161 bonds (distance) P-C4' energy: -14.734 flat angles C4'-P-C4' energy: -36.215 flat angles P-C4'-P energy: -28.616 tors. eta vs tors. theta energy: -43.465 Dist. restrs. and SS energy: 0.000 (S_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: -542.201016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.201016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.201016 (E_RNA) where: Base-Base interactions energy: -391.154 where: short stacking energy: -148.064 Base-Backbone interact. energy: 1.414 local terms energy: -152.460821 where: bonds (distance) C4'-P energy: -37.744 bonds (distance) P-C4' energy: -13.396 flat angles C4'-P-C4' energy: -34.775 flat angles P-C4'-P energy: -24.728 tors. eta vs tors. theta energy: -41.818 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 500 Temperature: 1.300000 Total energy: -540.611868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.611868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.611868 (E_RNA) where: Base-Base interactions energy: -387.839 where: short stacking energy: -142.721 Base-Backbone interact. energy: 1.184 local terms energy: -153.956678 where: bonds (distance) C4'-P energy: -38.187 bonds (distance) P-C4' energy: -9.620 flat angles C4'-P-C4' energy: -35.796 flat angles P-C4'-P energy: -28.483 tors. eta vs tors. theta energy: -41.871 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 500 Temperature: 1.350000 Total energy: -542.679910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.679910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.679910 (E_RNA) where: Base-Base interactions energy: -387.732 where: short stacking energy: -151.389 Base-Backbone interact. energy: 1.457 local terms energy: -156.405137 where: bonds (distance) C4'-P energy: -35.612 bonds (distance) P-C4' energy: -15.399 flat angles C4'-P-C4' energy: -35.220 flat angles P-C4'-P energy: -25.216 tors. eta vs tors. theta energy: -44.958 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 501 Temperature: 0.900000 Total energy: -553.509010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.509010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.509010 (E_RNA) where: Base-Base interactions energy: -389.589 where: short stacking energy: -151.295 Base-Backbone interact. energy: 1.455 local terms energy: -165.375348 where: bonds (distance) C4'-P energy: -39.992 bonds (distance) P-C4' energy: -15.414 flat angles C4'-P-C4' energy: -36.784 flat angles P-C4'-P energy: -28.222 tors. eta vs tors. theta energy: -44.963 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 501 Temperature: 0.950000 Total energy: -561.594658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.594658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.594658 (E_RNA) where: Base-Base interactions energy: -400.914 where: short stacking energy: -153.724 Base-Backbone interact. energy: 1.447 local terms energy: -162.127701 where: bonds (distance) C4'-P energy: -39.876 bonds (distance) P-C4' energy: -14.613 flat angles C4'-P-C4' energy: -35.707 flat angles P-C4'-P energy: -28.443 tors. eta vs tors. theta energy: -43.488 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 501 Temperature: 1.000000 Total energy: -557.062707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.062707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.062707 (E_RNA) where: Base-Base interactions energy: -395.461 where: short stacking energy: -152.974 Base-Backbone interact. energy: 1.453 local terms energy: -163.053838 where: bonds (distance) C4'-P energy: -38.764 bonds (distance) P-C4' energy: -15.417 flat angles C4'-P-C4' energy: -35.368 flat angles P-C4'-P energy: -28.681 tors. eta vs tors. theta energy: -44.824 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 501 Temperature: 1.050000 Total energy: -561.394359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.394359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.394359 (E_RNA) where: Base-Base interactions energy: -404.627 where: short stacking energy: -149.781 Base-Backbone interact. energy: 1.858 local terms energy: -158.625797 where: bonds (distance) C4'-P energy: -39.165 bonds (distance) P-C4' energy: -15.653 flat angles C4'-P-C4' energy: -34.334 flat angles P-C4'-P energy: -28.056 tors. eta vs tors. theta energy: -41.418 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 501 Temperature: 1.100000 Total energy: -546.872278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.872278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.872278 (E_RNA) where: Base-Base interactions energy: -392.196 where: short stacking energy: -150.931 Base-Backbone interact. energy: 0.376 local terms energy: -155.052628 where: bonds (distance) C4'-P energy: -37.542 bonds (distance) P-C4' energy: -15.131 flat angles C4'-P-C4' energy: -32.038 flat angles P-C4'-P energy: -27.694 tors. eta vs tors. theta energy: -42.647 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 501 Temperature: 1.150000 Total energy: -550.496082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.496082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.496082 (E_RNA) where: Base-Base interactions energy: -393.187 where: short stacking energy: -148.372 Base-Backbone interact. energy: 1.453 local terms energy: -158.762146 where: bonds (distance) C4'-P energy: -39.413 bonds (distance) P-C4' energy: -13.331 flat angles C4'-P-C4' energy: -35.883 flat angles P-C4'-P energy: -27.244 tors. eta vs tors. theta energy: -42.890 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 501 Temperature: 1.200000 Total energy: -545.093262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.093262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.093262 (E_RNA) where: Base-Base interactions energy: -385.891 where: short stacking energy: -149.900 Base-Backbone interact. energy: 1.115 local terms energy: -160.317661 where: bonds (distance) C4'-P energy: -39.413 bonds (distance) P-C4' energy: -14.120 flat angles C4'-P-C4' energy: -34.867 flat angles P-C4'-P energy: -28.452 tors. eta vs tors. theta energy: -43.465 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 501 Temperature: 1.250000 Total energy: -547.591635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.591635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.591635 (E_RNA) where: Base-Base interactions energy: -391.970 where: short stacking energy: -143.238 Base-Backbone interact. energy: 1.103 local terms energy: -156.725249 where: bonds (distance) C4'-P energy: -39.876 bonds (distance) P-C4' energy: -14.381 flat angles C4'-P-C4' energy: -33.045 flat angles P-C4'-P energy: -28.914 tors. eta vs tors. theta energy: -40.510 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 501 Temperature: 1.300000 Total energy: -544.529206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.529206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.529206 (E_RNA) where: Base-Base interactions energy: -387.231 where: short stacking energy: -152.097 Base-Backbone interact. energy: 0.952 local terms energy: -158.249357 where: bonds (distance) C4'-P energy: -39.459 bonds (distance) P-C4' energy: -15.138 flat angles C4'-P-C4' energy: -33.406 flat angles P-C4'-P energy: -29.803 tors. eta vs tors. theta energy: -40.443 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 501 Temperature: 1.350000 Total energy: -544.735032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.735032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.735032 (E_RNA) where: Base-Base interactions energy: -395.376 where: short stacking energy: -148.847 Base-Backbone interact. energy: 1.324 local terms energy: -150.682409 where: bonds (distance) C4'-P energy: -36.279 bonds (distance) P-C4' energy: -13.581 flat angles C4'-P-C4' energy: -32.490 flat angles P-C4'-P energy: -28.947 tors. eta vs tors. theta energy: -39.385 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) replica 4 ended at temp. level: 1, temp: 0.900000 for this replica: moves confirmed at first: 5904446 moves confirmed later: 6906617 all moves confirmed: 12811063 percent of confirmed moves: 1.601383 current total energy: -547.371522 recalc. total energy: -547.371522 replica 8 ended at temp. level: 2, temp: 0.950000 for this replica: moves confirmed at first: 5860366 moves confirmed later: 6876282 all moves confirmed: 12736648 percent of confirmed moves: 1.592081 current total energy: -549.261104 recalc. total energy: -549.261104 replica 1 ended at temp. level: 3, temp: 1.000000 for this replica: moves confirmed at first: 5599200 moves confirmed later: 6512998 all moves confirmed: 12112198 percent of confirmed moves: 1.514025 current total energy: -541.204214 recalc. total energy: -541.204214 replica 2 ended at temp. level: 4, temp: 1.050000 for this replica: moves confirmed at first: 5574079 moves confirmed later: 6483218 all moves confirmed: 12057297 percent of confirmed moves: 1.507162 current total energy: -537.997293 recalc. total energy: -537.997293 replica 9 ended at temp. level: 5, temp: 1.100000 for this replica: moves confirmed at first: 5865532 moves confirmed later: 6863788 all moves confirmed: 12729320 percent of confirmed moves: 1.591165 current total energy: -517.979267 recalc. total energy: -517.979267 replica 7 ended at temp. level: 6, temp: 1.150000 for this replica: moves confirmed at first: 5727707 moves confirmed later: 6674254 all moves confirmed: 12401961 percent of confirmed moves: 1.550245 current total energy: -520.968745 recalc. total energy: -520.968745 replica 6 ended at temp. level: 7, temp: 1.200000 for this replica: moves confirmed at first: 5894395 moves confirmed later: 6913862 all moves confirmed: 12808257 percent of confirmed moves: 1.601032 current total energy: -515.876460 recalc. total energy: -515.876460 replica 3 ended at temp. level: 8, temp: 1.250000 for this replica: moves confirmed at first: 5924616 moves confirmed later: 6946069 all moves confirmed: 12870685 percent of confirmed moves: 1.608836 current total energy: -514.944612 recalc. total energy: -514.944612 replica 10 ended at temp. level: 9, temp: 1.300000 for this replica: moves confirmed at first: 6118782 moves confirmed later: 7214956 all moves confirmed: 13333738 percent of confirmed moves: 1.666717 current total energy: -522.725270 recalc. total energy: -522.725270 replica 5 ended at temp. level: 10, temp: 1.350000 for this replica: moves confirmed at first: 5800683 moves confirmed later: 6789161 all moves confirmed: 12589844 percent of confirmed moves: 1.573730 current total energy: -518.044903 recalc. total energy: -518.044903 out arg RESULTS//1/Theta5_modeRNA_sim_l-3bd19112_01 Time of doing 8000000 iterations: 737.048 seconds